LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.61503 3.61503 3.61503 Created orthogonal box = (0 0 0) to (4.42749 2.55622 121.054) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.90333 5.11243 6.26142 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.77721 ghost atom cutoff = 7.77721 binsize = 3.8886, bins = 2 1 32 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.376 | 4.376 | 4.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -409.53388 -409.53388 3083.7159 -1202.062 -1202.062 11655.272 -409.53388 0 100 -410.09777 -410.09777 -379.5303 -280.46461 -554.97278 -303.15351 -410.09777 0 200 -410.10681 -410.10681 23.052575 0.29372457 -50.772011 119.63601 -410.10681 0 300 -410.10723 -410.10723 -8.6874995 -48.327917 -12.895636 35.161054 -410.10723 0 400 -410.10743 -410.10743 -0.48325572 -14.149644 7.273594 5.4262826 -410.10743 0 500 -410.25346 -410.25346 61.247199 70.479615 100.43767 12.824308 -410.25346 0 600 -410.5418 -410.5418 -894.87275 -1552.2689 -2666.6874 1534.338 -410.5418 0 700 -410.57968 -410.57968 206.34623 310.70552 103.949 204.38417 -410.57968 0 800 -410.59402 -410.59402 -3.7065787 239.00871 23.254288 -273.38273 -410.59402 0 900 -410.59911 -410.59911 -34.03128 -96.827071 -129.71096 124.44419 -410.59911 0 1000 -410.60753 -410.60753 -138.76675 -369.58509 -3.9841967 -42.730956 -410.60753 0 1100 -410.61128 -410.61128 -5.5622982 -62.452628 153.58772 -107.82199 -410.61128 0 1200 -410.61348 -410.61348 -27.356917 -92.439079 -72.037993 82.406322 -410.61348 0 1300 -410.61458 -410.61458 15.295598 22.079691 -16.743842 40.550946 -410.61458 0 1400 -410.61501 -410.61501 22.715686 32.362063 -1.0242387 36.809232 -410.61501 0 1500 -410.61517 -410.61517 -16.487119 -9.9917787 -23.916589 -15.552991 -410.61517 0 1600 -410.61525 -410.61525 20.536365 15.911322 35.079913 10.617861 -410.61525 0 1700 -410.61552 -410.61552 -5.8109538 -15.124818 11.130792 -13.438836 -410.61552 0 1800 -410.61554 -410.61554 -66.892978 -19.559531 -67.235009 -113.8844 -410.61554 0 1900 -410.61556 -410.61556 -0.091145136 0.86522342 -1.2481113 0.10945252 -410.61556 0 2000 -410.61557 -410.61557 -0.11518538 -0.029647278 0.13673995 -0.45264882 -410.61557 0 2100 -410.61557 -410.61557 -0.52423966 -2.7140714 1.2215963 -0.080243792 -410.61557 0 2200 -410.61557 -410.61557 0.052395116 -0.0059686154 0.080299285 0.082854679 -410.61557 0 2300 -410.61557 -410.61557 0.21709373 0.15095032 0.12669986 0.373631 -410.61557 0 2400 -410.61557 -410.61557 -0.061677182 -0.0033016733 -0.13897714 -0.042752737 -410.61557 0 2485 -410.61557 -410.61557 0.008871188 0.014036669 0.014268113 -0.0016912179 -410.61557 0 Loop time of 5.81359 on 1 procs for 2485 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.533878957 -410.615567265 -410.615567265 Force two-norm initial, final = 11.1178 1.7724e-05 Force max component initial, final = 9.96661 1.21675e-05 Final line search alpha, max atom move = 1 1.21675e-05 Iterations, force evaluations = 2485 4965 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4278 | 4.4278 | 4.4278 | 0.0 | 76.16 Neigh | 0.79678 | 0.79678 | 0.79678 | 0.0 | 13.71 Comm | 0.2018 | 0.2018 | 0.2018 | 0.0 | 3.47 Output | 0.00049472 | 0.00049472 | 0.00049472 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3867 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4285 ave 4285 max 4285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19611 ave 19611 max 19611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19611 Ave neighs/atom = 169.06 Neighbor list builds = 985 Dangerous builds = 556 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2485 -409.47693 -409.47693 3276.772 2290.5187 -4552.0172 12091.815 -409.47693 0 2500 -410.01997 -410.01997 -311.88364 -180.4259 452.63014 -1207.8552 -410.01997 0 2600 -410.36977 -410.36977 -599.17634 -607.07551 -1159.6003 -30.853194 -410.36977 0 2700 -410.5159 -410.5159 618.3131 1125.517 332.6555 396.76683 -410.5159 0 2800 -410.59048 -410.59048 -35.121381 -167.48705 53.581186 8.5417233 -410.59048 0 2900 -410.60476 -410.60476 -256.41426 -443.43597 -15.916601 -309.89021 -410.60476 0 3000 -410.60621 -410.60621 22.079631 -40.832429 4.7270003 102.34432 -410.60621 0 3100 -410.60725 -410.60725 106.4035 61.929406 84.222825 173.05826 -410.60725 0 3200 -410.60769 -410.60769 12.739467 14.186189 13.777301 10.254909 -410.60769 0 3300 -410.60778 -410.60778 3.6354084 1.3174564 -9.4981122 19.086881 -410.60778 0 3400 -410.60789 -410.60789 -1.5752509 17.970317 1.3428423 -24.038912 -410.60789 0 3500 -410.60792 -410.60792 0.81301909 1.536924 -0.10561812 1.0077514 -410.60792 0 3600 -410.60793 -410.60793 8.2002584 7.8512142 7.1727615 9.5767995 -410.60793 0 3700 -410.60794 -410.60794 -0.6785081 0.13869933 -0.3412988 -1.8329248 -410.60794 0 3800 -410.60794 -410.60794 0.35346798 0.62386941 0.14597856 0.29055596 -410.60794 0 3900 -410.60794 -410.60794 0.76822344 0.63900197 0.76934365 0.89632469 -410.60794 0 4000 -410.60794 -410.60794 -0.11435575 0.18361748 -0.21586476 -0.31081999 -410.60794 0 4100 -410.60794 -410.60794 0.15392882 -1.2919135 -0.84596607 2.599666 -410.60794 0 4200 -410.60794 -410.60794 0.0087417585 0.014462886 -0.0081119352 0.019874325 -410.60794 0 4300 -410.60794 -410.60794 0.00072897525 0.0019452517 -0.011375569 0.011617243 -410.60794 0 4400 -410.60794 -410.60794 -0.00024217425 -0.0022654101 0.00042603316 0.0011128542 -410.60794 0 4500 -410.60794 -410.60794 -0.00067301916 -0.0011472571 -0.00074970294 -0.00012209747 -410.60794 0 4600 -410.60794 -410.60794 2.5821904e-05 3.8444733e-05 1.254382e-05 2.6477158e-05 -410.60794 0 4624 -410.60794 -410.60794 0.00013573894 0.00014427728 0.00012448354 0.00013845602 -410.60794 0 Loop time of 3.58323 on 1 procs for 2139 steps with 116 atoms 64.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.476928418 -410.607943048 -410.607943048 Force two-norm initial, final = 12.2003 2.06899e-07 Force max component initial, final = 10.3392 1.2303e-07 Final line search alpha, max atom move = 1 1.2303e-07 Iterations, force evaluations = 2139 4275 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7746 | 2.7746 | 2.7746 | 0.0 | 77.43 Neigh | 0.39287 | 0.39287 | 0.39287 | 0.0 | 10.96 Comm | 0.091242 | 0.091242 | 0.091242 | 0.0 | 2.55 Output | 0.00048709 | 0.00048709 | 0.00048709 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.324 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 469 Dangerous builds = 254 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4624 -410.60794 -410.60794 0.0001357389 0.00014427728 0.00012448348 0.00013845594 -410.60794 0 4679 -410.60794 -410.60794 -4.8684918e-08 -2.0491225e-06 2.0776998e-06 -1.7463211e-07 -410.60794 0 Loop time of 0.0566359 on 1 procs for 55 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.607943048 -410.607943048 -410.607943048 Force two-norm initial, final = 2.05446e-07 2.71813e-09 Force max component initial, final = 1.23369e-07 1.77661e-09 Final line search alpha, max atom move = 1 1.77661e-09 Iterations, force evaluations = 55 110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050902 | 0.050902 | 0.050902 | 0.0 | 89.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013797 | 0.0013797 | 0.0013797 | 0.0 | 2.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.10 Other | | 0.004297 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4679 -410.59798 -410.59798 29.810954 -397.91233 389.49267 97.852527 -410.59798 0 4700 -410.59815 -410.59815 -1.4981782 7.6739507 -9.7544099 -2.4140755 -410.59815 0 4800 -410.59815 -410.59815 -0.20157531 -0.018170312 -0.72516856 0.13861294 -410.59815 0 4900 -410.59815 -410.59815 -0.20874829 -0.47643417 -0.45831037 0.30849965 -410.59815 0 5000 -410.59815 -410.59815 -0.061857758 -0.077548788 -0.069977523 -0.038046964 -410.59815 0 5100 -410.59815 -410.59815 2.2092579e-06 -8.2695514e-05 7.344177e-06 8.1979111e-05 -410.59815 0 5200 -410.59815 -410.59815 -3.5068211e-05 -3.5110278e-06 -7.4969307e-05 -2.6724299e-05 -410.59815 0 5300 -410.59815 -410.59815 7.6903415e-09 2.2845838e-08 4.7087913e-08 -4.6862727e-08 -410.59815 0 5400 -410.59815 -410.59815 2.3474578e-09 -1.4577513e-08 6.322633e-09 1.5297254e-08 -410.59815 0 5433 -410.59815 -410.59815 4.9728038e-09 -1.0271206e-08 7.5897254e-09 1.7599892e-08 -410.59815 0 Loop time of 0.934661 on 1 procs for 754 steps with 116 atoms 81.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.597978338 -410.598154166 -410.598154166 Force two-norm initial, final = 0.484441 1.89959e-11 Force max component initial, final = 0.340249 1.5049e-11 Final line search alpha, max atom move = 1 1.5049e-11 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83579 | 0.83579 | 0.83579 | 0.0 | 89.42 Neigh | 0.0080531 | 0.0080531 | 0.0080531 | 0.0 | 0.86 Comm | 0.021594 | 0.021594 | 0.021594 | 0.0 | 2.31 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00072598 | 0.00072598 | 0.00072598 | 0.0 | 0.08 Other | | 0.06834 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4284 ave 4284 max 4284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19607 ave 19607 max 19607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19607 Ave neighs/atom = 169.026 Neighbor list builds = 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 : 5433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5433 -410.57263 -410.57263 74.383715 -403.32631 375.2761 251.20136 -410.57263 0 5500 -410.57306 -410.57306 6.0726241 18.092122 7.9308885 -7.8051387 -410.57306 0 5600 -410.57306 -410.57306 -0.084171997 -0.09993532 -0.76499781 0.61241714 -410.57306 0 5700 -410.57306 -410.57306 -0.26997704 -0.029087071 -0.18101404 -0.59983 -410.57306 0 5800 -410.57306 -410.57306 0.16355718 0.11167694 0.25960952 0.11938509 -410.57306 0 5900 -410.57306 -410.57306 -5.7730422e-05 -5.2816984e-07 -7.0827031e-05 -0.00010183607 -410.57306 0 6000 -410.57306 -410.57306 -1.1365015e-05 -3.9202641e-05 9.6676282e-06 -4.560033e-06 -410.57306 0 6013 -410.57306 -410.57306 6.9006436e-06 6.1362053e-06 2.6481e-06 1.1917625e-05 -410.57306 0 Loop time of 0.731155 on 1 procs for 580 steps with 116 atoms 78.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.572633838 -410.573064659 -410.573064659 Force two-norm initial, final = 0.522625 1.20274e-08 Force max component initial, final = 0.344885 1.019e-08 Final line search alpha, max atom move = 1 1.019e-08 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62417 | 0.62417 | 0.62417 | 0.0 | 85.37 Neigh | 0.015113 | 0.015113 | 0.015113 | 0.0 | 2.07 Comm | 0.018925 | 0.018925 | 0.018925 | 0.0 | 2.59 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.02 Modify | 0.00051594 | 0.00051594 | 0.00051594 | 0.0 | 0.07 Other | | 0.07231 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4283 ave 4283 max 4283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19578 ave 19578 max 19578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19578 Ave neighs/atom = 168.776 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 : 6013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6013 -410.5384 -410.5384 107.15353 -380.4944 352.59606 349.35893 -410.5384 0 6100 -410.5391 -410.5391 -1.3902771 10.141423 -8.1613202 -6.150934 -410.5391 0 6200 -410.5391 -410.5391 0.3568922 0.20859763 0.68000909 0.18206988 -410.5391 0 6268 -410.5391 -410.5391 0.027904486 0.079676297 0.026250529 -0.02221337 -410.5391 0 Loop time of 0.272951 on 1 procs for 255 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.538402277 -410.539099467 -410.539099467 Force two-norm initial, final = 0.543647 7.58654e-05 Force max component initial, final = 0.325379 6.81626e-05 Final line search alpha, max atom move = 1 6.81626e-05 Iterations, force evaluations = 255 510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22352 | 0.22352 | 0.22352 | 0.0 | 81.89 Neigh | 0.018391 | 0.018391 | 0.018391 | 0.0 | 6.74 Comm | 0.0081871 | 0.0081871 | 0.0081871 | 0.0 | 3.00 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.01 Modify | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.09 Other | | 0.02258 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 36 Dangerous builds = 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 : 6268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6268 -410.5015 -410.5015 114.73553 -336.18161 303.6051 376.78311 -410.5015 0 6300 -410.50221 -410.50221 2.7115502 7.9821714 6.5172309 -6.3647516 -410.50221 0 6400 -410.50226 -410.50226 0.64367078 0.78713866 0.55655425 0.58731944 -410.50226 0 6500 -410.50226 -410.50226 0.036593001 -0.30531135 -0.08862253 0.50371288 -410.50226 0 6600 -410.50226 -410.50226 0.003643951 0.0033649084 0.0031512222 0.0044157225 -410.50226 0 6627 -410.50226 -410.50226 -2.7204474e-05 0.00064604197 -0.0017450641 0.0010174087 -410.50226 0 Loop time of 0.373188 on 1 procs for 359 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 = -410.50150177 -410.502256678 -410.502256678 Force two-norm initial, final = 0.514553 1.82191e-06 Force max component initial, final = 0.322231 1.49227e-06 Final line search alpha, max atom move = 1 1.49227e-06 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30463 | 0.30463 | 0.30463 | 0.0 | 81.63 Neigh | 0.02642 | 0.02642 | 0.02642 | 0.0 | 7.08 Comm | 0.011464 | 0.011464 | 0.011464 | 0.0 | 3.07 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00033379 | 0.00033379 | 0.00033379 | 0.0 | 0.09 Other | | 0.03027 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 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 : 6627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6627 -410.46683 -410.46683 111.08344 -270.68521 247.71003 356.22551 -410.46683 0 6700 -410.46747 -410.46747 -3.9663552 3.7879061 -6.940363 -8.7466088 -410.46747 0 6800 -410.46748 -410.46748 0.29507384 0.95569215 -1.4431033 1.3726327 -410.46748 0 6900 -410.46748 -410.46748 0.008448044 0.00068507425 0.018744453 0.005914605 -410.46748 0 6907 -410.46748 -410.46748 -0.044534672 -0.02366966 -0.068839364 -0.041094993 -410.46748 0 Loop time of 0.308944 on 1 procs for 280 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.466833892 -410.46748193 -410.46748193 Force two-norm initial, final = 0.44815 7.27559e-05 Force max component initial, final = 0.304676 5.88748e-05 Final line search alpha, max atom move = 1 5.88748e-05 Iterations, force evaluations = 280 560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25352 | 0.25352 | 0.25352 | 0.0 | 82.06 Neigh | 0.019685 | 0.019685 | 0.019685 | 0.0 | 6.37 Comm | 0.0094507 | 0.0094507 | 0.0094507 | 0.0 | 3.06 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.03 Modify | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.09 Other | | 0.02591 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4280 ave 4280 max 4280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 40 Dangerous builds = 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 : 6907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6907 -410.43801 -410.43801 94.711263 -193.91411 185.39046 292.65744 -410.43801 0 7000 -410.43844 -410.43844 -0.3802938 -0.15922645 0.50090206 -1.482557 -410.43844 0 7100 -410.43844 -410.43844 0.59327666 0.74508545 -0.17283054 1.2075751 -410.43844 0 7200 -410.43844 -410.43844 0.13729017 0.23211006 0.12971997 0.050040478 -410.43844 0 7300 -410.43844 -410.43844 0.0071155901 0.1744688 -0.21423179 0.061109761 -410.43844 0 7400 -410.43844 -410.43844 0.0013328348 0.0030931084 -0.00022636913 0.001131765 -410.43844 0 7500 -410.43844 -410.43844 3.350621e-07 6.1009897e-07 5.3573004e-07 -1.4064271e-07 -410.43844 0 7600 -410.43844 -410.43844 1.239338e-09 1.6346768e-08 7.5419785e-10 -1.3382952e-08 -410.43844 0 7655 -410.43844 -410.43844 6.273085e-11 -2.9909111e-10 -6.5761231e-10 1.144896e-09 -410.43844 0 Loop time of 0.847564 on 1 procs for 748 steps with 116 atoms 90.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.438009981 -410.438440172 -410.438440172 Force two-norm initial, final = 0.348834 1.93386e-12 Force max component initial, final = 0.250327 9.79232e-13 Final line search alpha, max atom move = 1 9.79232e-13 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73251 | 0.73251 | 0.73251 | 0.0 | 86.43 Neigh | 0.017418 | 0.017418 | 0.017418 | 0.0 | 2.06 Comm | 0.030142 | 0.030142 | 0.030142 | 0.0 | 3.56 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00073695 | 0.00073695 | 0.00073695 | 0.0 | 0.09 Other | | 0.06662 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4279 ave 4279 max 4279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 38 Dangerous builds = 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 : 7655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7655 -410.41872 -410.41872 145.11032 58.144978 132.44125 244.74474 -410.41872 0 7700 -410.419 -410.419 -49.889461 -54.466242 -32.037652 -63.164491 -410.419 0 7800 -410.41901 -410.41901 -0.21378916 -0.062129383 -0.20796352 -0.37127456 -410.41901 0 7900 -410.41901 -410.41901 0.15408626 0.11440141 0.24595194 0.10190543 -410.41901 0 7963 -410.41901 -410.41901 -0.015555508 0.054169543 -0.052513447 -0.04832262 -410.41901 0 Loop time of 0.352035 on 1 procs for 308 steps with 116 atoms 85.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.418718159 -410.419007028 -410.419007028 Force two-norm initial, final = 0.251893 9.70973e-05 Force max component initial, final = 0.20936 4.63421e-05 Final line search alpha, max atom move = 1 4.63421e-05 Iterations, force evaluations = 308 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28645 | 0.28645 | 0.28645 | 0.0 | 81.37 Neigh | 0.013588 | 0.013588 | 0.013588 | 0.0 | 3.86 Comm | 0.009166 | 0.009166 | 0.009166 | 0.0 | 2.60 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.01 Modify | 0.00030136 | 0.00030136 | 0.00030136 | 0.0 | 0.09 Other | | 0.04248 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4286 ave 4286 max 4286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 29 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 : 7963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7963 -410.41079 -410.41079 26.669418 -57.59318 48.512911 89.088523 -410.41079 0 8000 -410.41082 -410.41082 1.3039827 1.0992361 1.7664713 1.0462405 -410.41082 0 8100 -410.41082 -410.41082 1.3129026 2.1741541 0.50837383 1.2561799 -410.41082 0 8200 -410.41082 -410.41082 0.2841733 -0.1664618 0.60541703 0.41356468 -410.41082 0 8300 -410.41082 -410.41082 0.01331337 0.053421452 -0.010851349 -0.0026299949 -410.41082 0 8400 -410.41082 -410.41082 0.0014504022 0.0012990759 0.0016202261 0.0014319047 -410.41082 0 8500 -410.41082 -410.41082 7.5421007e-06 1.5895656e-05 -8.1352437e-07 7.544171e-06 -410.41082 0 8600 -410.41082 -410.41082 -3.28652e-08 -1.2621493e-08 -5.3296985e-08 -3.2677123e-08 -410.41082 0 8700 -410.41082 -410.41082 2.4464448e-09 -2.154278e-09 5.3824944e-09 4.1111181e-09 -410.41082 0 8789 -410.41082 -410.41082 -5.5764312e-09 1.2421437e-09 -9.7415225e-09 -8.2299148e-09 -410.41082 0 Loop time of 0.904598 on 1 procs for 826 steps with 116 atoms 90.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.410785326 -410.410823502 -410.410823502 Force two-norm initial, final = 0.102331 1.10514e-11 Force max component initial, final = 0.0762168 8.33405e-12 Final line search alpha, max atom move = 1 8.33405e-12 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78004 | 0.78004 | 0.78004 | 0.0 | 86.23 Neigh | 0.0083559 | 0.0083559 | 0.0083559 | 0.0 | 0.92 Comm | 0.022894 | 0.022894 | 0.022894 | 0.0 | 2.53 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00082564 | 0.00082564 | 0.00082564 | 0.0 | 0.09 Other | | 0.09233 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4286 ave 4286 max 4286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 14 Dangerous builds = 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 : 8789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8789 -410.41212 -410.41212 -1.7620249 30.432311 -18.126326 -17.59206 -410.41212 0 8800 -410.41213 -410.41213 7.0501604 9.1536892 5.0289882 6.9678039 -410.41213 0 8900 -410.41213 -410.41213 0.77380565 0.1363172 1.5511836 0.63391615 -410.41213 0 9000 -410.41213 -410.41213 0.51327961 1.0818095 -0.10314351 0.56117284 -410.41213 0 9100 -410.41213 -410.41213 0.4324093 0.72581119 -0.088742242 0.66015896 -410.41213 0 9200 -410.41213 -410.41213 -0.032864624 -0.087324457 -0.0066628678 -0.0046065483 -410.41213 0 9300 -410.41213 -410.41213 -0.013026306 -0.039174294 0.0045379991 -0.0044426231 -410.41213 0 9323 -410.41213 -410.41213 0.0007917605 -7.8688699e-05 0.0015865815 0.00086738868 -410.41213 0 Loop time of 0.836648 on 1 procs for 534 steps with 116 atoms 61.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.412119431 -410.412127986 -410.412127986 Force two-norm initial, final = 0.0359366 1.6762e-06 Force max component initial, final = 0.0260359 1.35739e-06 Final line search alpha, max atom move = 1 1.35739e-06 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76355 | 0.76355 | 0.76355 | 0.0 | 91.26 Neigh | 0.0025208 | 0.0025208 | 0.0025208 | 0.0 | 0.30 Comm | 0.01421 | 0.01421 | 0.01421 | 0.0 | 1.70 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00050521 | 0.00050521 | 0.00050521 | 0.0 | 0.06 Other | | 0.05572 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4279 ave 4279 max 4279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9323 -410.42353 -410.42353 -88.144898 -25.879975 -94.963604 -143.59112 -410.42353 0 9400 -410.42367 -410.42367 0.65812237 0.3809633 1.8033975 -0.20999367 -410.42367 0 9500 -410.42368 -410.42368 -0.0033815931 -0.59810484 0.47641021 0.11154985 -410.42368 0 9600 -410.42368 -410.42368 0.011583834 -0.023382437 0.034517896 0.023616042 -410.42368 0 9700 -410.42368 -410.42368 -0.0052807921 -0.0059296644 -0.0056514156 -0.0042612962 -410.42368 0 9800 -410.42368 -410.42368 -1.8401122e-05 -3.2238908e-05 -5.0601788e-06 -1.7904278e-05 -410.42368 0 9900 -410.42368 -410.42368 1.6515649e-08 -7.7969542e-09 4.3399043e-08 1.3944859e-08 -410.42368 0 9944 -410.42368 -410.42368 6.8445388e-09 1.7538215e-09 3.8410814e-09 1.4938714e-08 -410.42368 0 Loop time of 0.959831 on 1 procs for 621 steps with 116 atoms 67.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.423532065 -410.423676045 -410.423676045 Force two-norm initial, final = 0.15675 1.38399e-11 Force max component initial, final = 0.122847 1.27804e-11 Final line search alpha, max atom move = 1 1.27804e-11 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82696 | 0.82696 | 0.82696 | 0.0 | 86.16 Neigh | 0.0201 | 0.0201 | 0.0201 | 0.0 | 2.09 Comm | 0.022954 | 0.022954 | 0.022954 | 0.0 | 2.39 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00060272 | 0.00060272 | 0.00060272 | 0.0 | 0.06 Other | | 0.08907 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4280 ave 4280 max 4280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 18 Dangerous builds = 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 : 9944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9944 -410.44589 -410.44589 -111.98684 111.8216 -171.75438 -276.02773 -410.44589 0 10000 -410.44634 -410.44634 2.7253602 -24.648552 33.995463 -1.1708304 -410.44634 0 10100 -410.44638 -410.44638 -0.39731901 0.1671464 -2.922171 1.5630676 -410.44638 0 10200 -410.44639 -410.44639 -0.06061538 -0.011800871 0.13934122 -0.30938649 -410.44639 0 10300 -410.44639 -410.44639 -0.010959286 0.011086291 0.0050648621 -0.049029011 -410.44639 0 10388 -410.44639 -410.44639 -0.031342144 -0.028297786 -0.018995709 -0.046732936 -410.44639 0 Loop time of 0.916405 on 1 procs for 444 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.445891627 -410.44638616 -410.44638616 Force two-norm initial, final = 0.303234 5.88879e-05 Force max component initial, final = 0.236134 3.9981e-05 Final line search alpha, max atom move = 1 3.9981e-05 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76956 | 0.76956 | 0.76956 | 0.0 | 83.98 Neigh | 0.093582 | 0.093582 | 0.093582 | 0.0 | 10.21 Comm | 0.013661 | 0.013661 | 0.013661 | 0.0 | 1.49 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.01 Modify | 0.00045347 | 0.00045347 | 0.00045347 | 0.0 | 0.05 Other | | 0.03908 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4289 ave 4289 max 4289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 40 Dangerous builds = 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 : 10388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10388 -410.47561 -410.47561 -129.16365 239.81912 -246.00609 -381.30398 -410.47561 0 10400 -410.47617 -410.47617 -46.011194 -134.54344 -39.833738 36.343599 -410.47617 0 10500 -410.4764 -410.4764 12.38891 8.5574899 17.860963 10.748277 -410.4764 0 10600 -410.4764 -410.4764 6.6412608 5.3735822 8.1492012 6.400999 -410.4764 0 10700 -410.4764 -410.4764 0.9474868 0.87355963 0.79678002 1.1721207 -410.4764 0 10800 -410.4764 -410.4764 -6.8544504e-05 0.0063688058 0.0050062569 -0.011580696 -410.4764 0 10900 -410.4764 -410.4764 0.00076070604 0.00072568315 0.00075510785 0.00080132713 -410.4764 0 11000 -410.4764 -410.4764 7.6109571e-08 -2.0611576e-06 7.5805091e-06 -5.2910228e-06 -410.4764 0 11100 -410.4764 -410.4764 3.6587663e-08 -1.3743085e-06 3.1592754e-07 1.168144e-06 -410.4764 0 11200 -410.4764 -410.4764 -3.4324146e-09 1.6690617e-08 -9.7386234e-09 -1.7249237e-08 -410.4764 0 11280 -410.4764 -410.4764 -1.9699211e-09 -6.8513285e-10 -3.5762532e-09 -1.6483772e-09 -410.4764 0 Loop time of 1.6147 on 1 procs for 892 steps with 116 atoms 57.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.475609835 -410.476404323 -410.476404323 Force two-norm initial, final = 0.448942 3.60833e-12 Force max component initial, final = 0.326151 3.05893e-12 Final line search alpha, max atom move = 1 3.05893e-12 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3604 | 1.3604 | 1.3604 | 0.0 | 84.25 Neigh | 0.0867 | 0.0867 | 0.0867 | 0.0 | 5.37 Comm | 0.0432 | 0.0432 | 0.0432 | 0.0 | 2.68 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00088573 | 0.00088573 | 0.00088573 | 0.0 | 0.05 Other | | 0.1233 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4283 ave 4283 max 4283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 73 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 : 11280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11280 -410.50925 -410.50925 -99.493955 306.27507 -274.95475 -329.80218 -410.50925 0 11300 -410.50983 -410.50983 4.8653228 -26.739136 -33.766517 75.101621 -410.50983 0 11400 -410.5099 -410.5099 -1.3498792 -2.0823155 9.6925703 -11.659892 -410.5099 0 11500 -410.50991 -410.50991 0.32131885 -0.11504163 1.1117771 -0.032778936 -410.50991 0 11600 -410.50991 -410.50991 0.02829263 0.12060395 -0.054463801 0.018737741 -410.50991 0 11700 -410.50991 -410.50991 -0.0017238489 0.041879845 -0.029105979 -0.017945413 -410.50991 0 11800 -410.50991 -410.50991 2.6752103e-05 0.00067012827 -0.00084730111 0.00025742915 -410.50991 0 11900 -410.50991 -410.50991 9.53336e-07 3.2178769e-06 1.0251731e-06 -1.383042e-06 -410.50991 0 12000 -410.50991 -410.50991 1.0734382e-06 -2.3180493e-07 2.490381e-06 9.617385e-07 -410.50991 0 12100 -410.50991 -410.50991 3.7965234e-09 2.4616183e-09 -4.4637081e-09 1.339166e-08 -410.50991 0 12200 -410.50991 -410.50991 2.7085734e-09 6.9617198e-09 -1.9436447e-09 3.1076451e-09 -410.50991 0 12249 -410.50991 -410.50991 1.974179e-09 1.2024e-09 2.8763575e-09 1.8437795e-09 -410.50991 0 Loop time of 1.79742 on 1 procs for 969 steps with 116 atoms 55.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.509250122 -410.509907856 -410.509907856 Force two-norm initial, final = 0.461827 3.3096e-12 Force max component initial, final = 0.282059 2.4602e-12 Final line search alpha, max atom move = 1 2.4602e-12 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5065 | 1.5065 | 1.5065 | 0.0 | 83.82 Neigh | 0.031283 | 0.031283 | 0.031283 | 0.0 | 1.74 Comm | 0.049469 | 0.049469 | 0.049469 | 0.0 | 2.75 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.01 Modify | 0.00095367 | 0.00095367 | 0.00095367 | 0.0 | 0.05 Other | | 0.209 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4284 ave 4284 max 4284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 66 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12249 -410.54121 -410.54121 -94.49383 358.42676 -323.05253 -318.85572 -410.54121 0 12300 -410.54185 -410.54185 -4.5011238 -34.767355 -32.714539 53.978523 -410.54185 0 12400 -410.54187 -410.54187 -0.058074584 -0.11552814 -0.17384083 0.11514521 -410.54187 0 12500 -410.54187 -410.54187 0.20043073 0.18650693 0.21140439 0.20338087 -410.54187 0 12501 -410.54187 -410.54187 -0.0025212674 -0.030868225 0.001001291 0.022303132 -410.54187 0 Loop time of 0.56634 on 1 procs for 252 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.541209471 -410.541870419 -410.541870419 Force two-norm initial, final = 0.503761 4.08408e-05 Force max component initial, final = 0.306518 2.63876e-05 Final line search alpha, max atom move = 1 2.63876e-05 Iterations, force evaluations = 252 504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47149 | 0.47149 | 0.47149 | 0.0 | 83.25 Neigh | 0.053511 | 0.053511 | 0.053511 | 0.0 | 9.45 Comm | 0.0086787 | 0.0086787 | 0.0086787 | 0.0 | 1.53 Output | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.01 Modify | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.05 Other | | 0.03233 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4285 ave 4285 max 4285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 12501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12501 -410.56704 -410.56704 -158.43853 331.57073 -372.89725 -433.98906 -410.56704 0 12600 -410.56784 -410.56784 -4.2182391 -6.7301885 -6.1866966 0.26216775 -410.56784 0 12700 -410.56785 -410.56785 -1.6190409 -1.9266274 -4.9497905 2.0192951 -410.56785 0 12800 -410.56785 -410.56785 -0.19930223 0.16327581 -0.49672648 -0.26445602 -410.56785 0 12900 -410.56785 -410.56785 -0.0013978158 0.018982005 -0.016313843 -0.0068616086 -410.56785 0 12951 -410.56785 -410.56785 -0.00042513395 -0.00050458897 -0.0028589552 0.0020881424 -410.56785 0 Loop time of 0.949834 on 1 procs for 450 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.567039056 -410.567850508 -410.567850508 Force two-norm initial, final = 0.572715 6.63469e-06 Force max component initial, final = 0.37111 2.44501e-06 Final line search alpha, max atom move = 1 2.44501e-06 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78704 | 0.78704 | 0.78704 | 0.0 | 82.86 Neigh | 0.028714 | 0.028714 | 0.028714 | 0.0 | 3.02 Comm | 0.029921 | 0.029921 | 0.029921 | 0.0 | 3.15 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Modify | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 0.05 Other | | 0.1036 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4279 ave 4279 max 4279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 64 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12951 -410.58165 -410.58165 -130.27922 338.48705 -399.83699 -329.48771 -410.58165 0 13000 -410.58212 -410.58212 0.53364566 3.2894342 -30.656893 28.968396 -410.58212 0 13100 -410.58216 -410.58216 8.5981826 12.432749 3.0212654 10.340533 -410.58216 0 13200 -410.58217 -410.58217 -1.1905981 1.2766822 -5.8729869 1.0245105 -410.58217 0 13300 -410.58217 -410.58217 1.6139616 1.906554 0.66486458 2.2704663 -410.58217 0 13400 -410.58217 -410.58217 -0.0041842428 0.29431095 -0.13617759 -0.17068608 -410.58217 0 13480 -410.58217 -410.58217 -0.088056203 -0.035260677 -0.10088695 -0.12802098 -410.58217 0 Loop time of 0.936076 on 1 procs for 529 steps with 116 atoms 62.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.58165186 -410.582171297 -410.582171297 Force two-norm initial, final = 0.532928 0.000165311 Force max component initial, final = 0.341866 0.000109467 Final line search alpha, max atom move = 1 0.000109467 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74663 | 0.74663 | 0.74663 | 0.0 | 79.76 Neigh | 0.088748 | 0.088748 | 0.088748 | 0.0 | 9.48 Comm | 0.030175 | 0.030175 | 0.030175 | 0.0 | 3.22 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.01 Modify | 0.00053239 | 0.00053239 | 0.00053239 | 0.0 | 0.06 Other | | 0.06987 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4287 ave 4287 max 4287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 13480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13480 -410.57746 -410.57746 8.376476 378.98282 -387.63385 33.780462 -410.57746 0 13500 -410.57759 -410.57759 6.4992192 11.048969 13.152753 -4.7040649 -410.57759 0 13600 -410.5776 -410.5776 -1.3535024 -1.6224759 -0.51196373 -1.9260675 -410.5776 0 13700 -410.5776 -410.5776 -0.78200924 -0.50048698 -0.64580913 -1.1997316 -410.5776 0 13800 -410.5776 -410.5776 -0.65156223 -1.2020075 -0.28272807 -0.46995109 -410.5776 0 13900 -410.5776 -410.5776 -0.060322501 -0.90233806 0.16281465 0.5585559 -410.5776 0 14000 -410.5776 -410.5776 -0.59830624 -0.038741904 -0.95363419 -0.80254262 -410.5776 0 14100 -410.5776 -410.5776 -0.19403903 -0.0641997 -0.37694041 -0.14097699 -410.5776 0 14200 -410.5776 -410.5776 0.13537951 0.16974898 0.083409223 0.15298034 -410.5776 0 14300 -410.5776 -410.5776 -0.0020932904 -0.081239465 0.08715396 -0.012194366 -410.5776 0 14359 -410.5776 -410.5776 0.00065450508 0.0012507669 0.00076650403 -5.3755678e-05 -410.5776 0 Loop time of 1.55278 on 1 procs for 879 steps with 116 atoms 59.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.577459948 -410.577599146 -410.577599146 Force two-norm initial, final = 0.464868 1.46155e-06 Force max component initial, final = 0.331401 1.069e-06 Final line search alpha, max atom move = 1 1.069e-06 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3856 | 1.3856 | 1.3856 | 0.0 | 89.23 Neigh | 0.0075703 | 0.0075703 | 0.0075703 | 0.0 | 0.49 Comm | 0.045408 | 0.045408 | 0.045408 | 0.0 | 2.92 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.00094962 | 0.00094962 | 0.00094962 | 0.0 | 0.06 Other | | 0.1131 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 14359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14359 -410.54958 -410.54958 153.56564 379.97651 -358.06535 438.78576 -410.54958 0 14400 -410.55044 -410.55044 -4.9729132 -19.431211 2.8090772 1.7033943 -410.55044 0 14500 -410.55052 -410.55052 3.2208501 -3.1521179 2.6210869 10.193581 -410.55052 0 14600 -410.55053 -410.55053 -0.35102172 -0.37767889 -0.45608978 -0.2192965 -410.55053 0 14700 -410.55053 -410.55053 -0.13270178 -0.10299436 0.26620216 -0.56131313 -410.55053 0 14800 -410.55053 -410.55053 -0.00046385425 -0.0061877525 0.0087151986 -0.0039190089 -410.55053 0 14900 -410.55053 -410.55053 0.00021197341 -7.8138928e-05 0.00019468302 0.00051937612 -410.55053 0 15000 -410.55053 -410.55053 -1.4493234e-06 -9.2450826e-05 0.0001454047 -5.7301845e-05 -410.55053 0 15100 -410.55053 -410.55053 7.5700818e-08 1.2986878e-06 -2.3790837e-06 1.3074984e-06 -410.55053 0 15200 -410.55053 -410.55053 -1.5467327e-08 -2.3875955e-08 -2.0663181e-09 -2.0459709e-08 -410.55053 0 15294 -410.55053 -410.55053 -2.1040798e-10 -8.7990217e-10 -1.3721257e-09 1.620804e-09 -410.55053 0 Loop time of 1.84037 on 1 procs for 935 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.549580629 -410.550530396 -410.550530396 Force two-norm initial, final = 0.591999 2.93707e-12 Force max component initial, final = 0.375138 1.38556e-12 Final line search alpha, max atom move = 1 1.38556e-12 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5176 | 1.5176 | 1.5176 | 0.0 | 82.46 Neigh | 0.075064 | 0.075064 | 0.075064 | 0.0 | 4.08 Comm | 0.048105 | 0.048105 | 0.048105 | 0.0 | 2.61 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.01 Modify | 0.0009048 | 0.0009048 | 0.0009048 | 0.0 | 0.05 Other | | 0.1985 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4277 ave 4277 max 4277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15294 -410.49749 -410.49749 248.90298 314.0511 -307.43579 740.09362 -410.49749 0 15300 -410.49896 -410.49896 -31.876113 -65.607087 1.674578 -31.695829 -410.49896 0 15400 -410.49973 -410.49973 0.50134362 -1.747764 -3.3992197 6.6510146 -410.49973 0 15500 -410.49974 -410.49974 -0.44796743 -1.3135661 -1.5648349 1.5344987 -410.49974 0 15600 -410.49974 -410.49974 -0.071428557 -0.086965881 -0.12003113 -0.0072886587 -410.49974 0 15700 -410.49974 -410.49974 0.00033280945 0.0003202667 0.00033844476 0.0003397169 -410.49974 0 15800 -410.49974 -410.49974 9.192571e-08 2.7308028e-07 -1.1082516e-06 1.1109485e-06 -410.49974 0 15886 -410.49974 -410.49974 -3.8552467e-09 -1.9282795e-09 -6.8071605e-09 -2.8303001e-09 -410.49974 0 Loop time of 1.25253 on 1 procs for 592 steps with 116 atoms 47.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.497493733 -410.499742325 -410.499742325 Force two-norm initial, final = 0.756595 9.8349e-12 Force max component initial, final = 0.632811 5.82321e-12 Final line search alpha, max atom move = 1 5.82321e-12 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0447 | 1.0447 | 1.0447 | 0.0 | 83.41 Neigh | 0.039915 | 0.039915 | 0.039915 | 0.0 | 3.19 Comm | 0.019998 | 0.019998 | 0.019998 | 0.0 | 1.60 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00056434 | 0.00056434 | 0.00056434 | 0.0 | 0.05 Other | | 0.1472 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4276 ave 4276 max 4276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15886 -410.42197 -410.42197 229.7627 156.5202 -274.21196 806.97987 -410.42197 0 15900 -410.42474 -410.42474 -23.323255 -90.064751 13.726271 6.3687165 -410.42474 0 16000 -410.42539 -410.42539 0.57105984 5.4691851 4.8958511 -8.6518566 -410.42539 0 16100 -410.4254 -410.4254 -0.020467759 2.4014373 -2.3865938 -0.07624672 -410.4254 0 16200 -410.4254 -410.4254 -0.24446016 -1.1088515 1.634381 -1.25891 -410.4254 0 16300 -410.4254 -410.4254 -1.7229184 -0.60125596 0.072747613 -4.6402469 -410.4254 0 16400 -410.4254 -410.4254 -0.10912883 -0.13447656 -0.17618396 -0.01672597 -410.4254 0 16500 -410.4254 -410.4254 0.0031596187 0.0016959013 0.0049855542 0.0027974008 -410.4254 0 16600 -410.4254 -410.4254 8.5609211e-06 -0.00076069307 -0.00036816509 0.0011545409 -410.4254 0 16700 -410.4254 -410.4254 -1.0520129e-06 -1.2623177e-06 -6.9418226e-07 -1.1995389e-06 -410.4254 0 16760 -410.4254 -410.4254 -3.8208101e-09 -7.3805318e-09 -8.0224392e-09 3.9405408e-09 -410.4254 0 Loop time of 1.63133 on 1 procs for 874 steps with 116 atoms 52.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.421968047 -410.425398928 -410.425398928 Force two-norm initial, final = 0.777347 1.00789e-11 Force max component initial, final = 0.690126 6.86362e-12 Final line search alpha, max atom move = 1 6.86362e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4478 | 1.4478 | 1.4478 | 0.0 | 88.75 Neigh | 0.059244 | 0.059244 | 0.059244 | 0.0 | 3.63 Comm | 0.024827 | 0.024827 | 0.024827 | 0.0 | 1.52 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.01 Modify | 0.00081205 | 0.00081205 | 0.00081205 | 0.0 | 0.05 Other | | 0.09852 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4275 ave 4275 max 4275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16760 -410.32786 -410.32786 306.96151 59.166719 -206.47129 1068.1891 -410.32786 0 16800 -410.33344 -410.33344 72.917033 151.83873 98.880678 -31.968304 -410.33344 0 16900 -410.33375 -410.33375 -10.233342 -21.372184 7.8119701 -17.139813 -410.33375 0 17000 -410.33376 -410.33376 -0.99969426 -3.6225441 -4.0526139 4.6760752 -410.33376 0 17100 -410.33376 -410.33376 -0.0098420985 -0.010550429 0.00062015658 -0.019596023 -410.33376 0 17200 -410.33376 -410.33376 -3.7117749e-05 -0.00045846935 0.00031076906 3.6347046e-05 -410.33376 0 17300 -410.33376 -410.33376 -1.1167118e-07 -1.0682302e-07 -1.0303295e-07 -1.2515757e-07 -410.33376 0 17400 -410.33376 -410.33376 5.3815278e-09 -9.2607301e-10 1.3943306e-08 3.1273503e-09 -410.33376 0 17445 -410.33376 -410.33376 -1.0662243e-09 -7.50559e-10 -2.3636166e-10 -2.2117524e-09 -410.33376 0 Loop time of 0.977086 on 1 procs for 685 steps with 116 atoms 76.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.327857924 -410.333756853 -410.333756853 Force two-norm initial, final = 0.977668 2.76765e-12 Force max component initial, final = 0.913707 1.89136e-12 Final line search alpha, max atom move = 1 1.89136e-12 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83462 | 0.83462 | 0.83462 | 0.0 | 85.42 Neigh | 0.044148 | 0.044148 | 0.044148 | 0.0 | 4.52 Comm | 0.022623 | 0.022623 | 0.022623 | 0.0 | 2.32 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.01 Modify | 0.00073504 | 0.00073504 | 0.00073504 | 0.0 | 0.08 Other | | 0.07482 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4266 ave 4266 max 4266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 84 Dangerous builds = 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 : 17445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17445 -410.22465 -410.22465 324.15903 -27.485995 -169.33142 1169.2945 -410.22465 0 17500 -410.23091 -410.23091 -7.7747884 5.4767546 -20.45402 -8.3470999 -410.23091 0 17600 -410.23107 -410.23107 -5.163077 -3.8293944 -3.7756282 -7.8842084 -410.23107 0 17700 -410.23107 -410.23107 -1.430473 -1.5531995 -1.2164697 -1.5217496 -410.23107 0 17800 -410.23107 -410.23107 0.0057389499 0.0063550538 0.0035859053 0.0072758905 -410.23107 0 17900 -410.23107 -410.23107 0.00017254025 0.00090833044 -0.00045231064 6.160096e-05 -410.23107 0 18000 -410.23107 -410.23107 8.0253257e-06 3.2738079e-05 8.069225e-05 -8.9354352e-05 -410.23107 0 18100 -410.23107 -410.23107 1.9617589e-06 -2.5192454e-06 5.059447e-06 3.3450751e-06 -410.23107 0 18175 -410.23107 -410.23107 -8.7133761e-07 -8.1120372e-07 -9.2633883e-07 -8.7647029e-07 -410.23107 0 Loop time of 1.62877 on 1 procs for 730 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.22464556 -410.231072494 -410.231072494 Force two-norm initial, final = 1.06313 1.29693e-09 Force max component initial, final = 1.00051 7.92906e-10 Final line search alpha, max atom move = 1 7.92906e-10 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3832 | 1.3832 | 1.3832 | 0.0 | 84.92 Neigh | 0.047938 | 0.047938 | 0.047938 | 0.0 | 2.94 Comm | 0.038183 | 0.038183 | 0.038183 | 0.0 | 2.34 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.01 Modify | 0.016973 | 0.016973 | 0.016973 | 0.0 | 1.04 Other | | 0.1423 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4265 ave 4265 max 4265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18175 -410.11601 -410.11601 350.00898 -95.925009 -118.01137 1263.9633 -410.11601 0 18200 -410.12259 -410.12259 -246.96948 -99.786222 -321.50592 -319.6163 -410.12259 0 18300 -410.12321 -410.12321 -2.4758092 4.7570725 -2.016046 -10.168454 -410.12321 0 18400 -410.12323 -410.12323 -0.34542013 -0.49175303 -0.17306068 -0.37144668 -410.12323 0 18500 -410.12323 -410.12323 -0.3829005 -0.2486249 -0.24599825 -0.65407836 -410.12323 0 18600 -410.12323 -410.12323 0.80630259 0.044416539 1.5694165 0.8050747 -410.12323 0 18700 -410.12323 -410.12323 0.072476619 -0.030878757 0.050270709 0.1980379 -410.12323 0 18800 -410.12323 -410.12323 0.02180426 0.064668289 0.015073643 -0.014329151 -410.12323 0 18869 -410.12323 -410.12323 -0.065788201 -0.0744568 -0.037671829 -0.085235975 -410.12323 0 Loop time of 1.4149 on 1 procs for 694 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.116012532 -410.123231207 -410.123231207 Force two-norm initial, final = 1.14396 0.000110324 Force max component initial, final = 1.0818 7.29334e-05 Final line search alpha, max atom move = 1 7.29334e-05 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1781 | 1.1781 | 1.1781 | 0.0 | 83.26 Neigh | 0.044433 | 0.044433 | 0.044433 | 0.0 | 3.14 Comm | 0.032516 | 0.032516 | 0.032516 | 0.0 | 2.30 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.01 Modify | 0.00069571 | 0.00069571 | 0.00069571 | 0.0 | 0.05 Other | | 0.1591 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 72 Dangerous builds = 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 : 18869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18869 -410.00999 -410.00999 420.59691 -37.936954 -25.599254 1325.3269 -410.00999 0 18900 -410.01739 -410.01739 78.91323 83.084019 -56.207873 209.86354 -410.01739 0 19000 -410.01773 -410.01773 1.5565364 1.6740953 1.0125609 1.9829531 -410.01773 0 19100 -410.01773 -410.01773 0.1255171 0.4764351 -0.00017056468 -0.099713249 -410.01773 0 19200 -410.01773 -410.01773 0.060014204 0.10499436 -0.010994635 0.086042888 -410.01773 0 19300 -410.01773 -410.01773 0.00071856886 0.0013940724 0.0017736788 -0.0010120447 -410.01773 0 19400 -410.01773 -410.01773 -6.4172952e-08 -7.9374036e-08 -5.1618937e-08 -6.1525884e-08 -410.01773 0 19402 -410.01773 -410.01773 1.8902899e-07 1.6311856e-07 4.5297379e-08 3.5867103e-07 -410.01773 0 Loop time of 1.09118 on 1 procs for 533 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.009993839 -410.01773246 -410.01773246 Force two-norm initial, final = 1.19088 3.49363e-10 Force max component initial, final = 1.13466 3.07025e-10 Final line search alpha, max atom move = 1 3.07025e-10 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94795 | 0.94795 | 0.94795 | 0.0 | 86.87 Neigh | 0.045069 | 0.045069 | 0.045069 | 0.0 | 4.13 Comm | 0.016219 | 0.016219 | 0.016219 | 0.0 | 1.49 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00053406 | 0.00053406 | 0.00053406 | 0.0 | 0.05 Other | | 0.08127 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19402 -409.91261 -409.91261 332.81099 -183.8496 -54.483982 1236.7665 -409.91261 0 19500 -409.91912 -409.91912 -13.105128 -23.137016 24.212861 -40.391228 -409.91912 0 19600 -409.91916 -409.91916 2.2060253 0.023632023 3.1797357 3.4147081 -409.91916 0 19700 -409.91916 -409.91916 -1.0728037 -1.3350883 0.49210058 -2.3754233 -409.91916 0 19800 -409.91916 -409.91916 0.032563469 0.42634491 -0.098988453 -0.22966605 -409.91916 0 19900 -409.91916 -409.91916 0.048157362 0.042833366 0.051188599 0.050450122 -409.91916 0 20000 -409.91916 -409.91916 -0.0013667043 -0.0020085297 -0.0015363725 -0.00055521074 -409.91916 0 20100 -409.91916 -409.91916 1.3504322e-06 2.3320505e-05 -2.8680841e-05 9.411632e-06 -409.91916 0 20136 -409.91916 -409.91916 -6.5194436e-09 3.4078079e-07 7.4747947e-09 -3.6781392e-07 -409.91916 0 Loop time of 1.64544 on 1 procs for 734 steps with 116 atoms 47.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.912607073 -409.919157581 -409.919157581 Force two-norm initial, final = 1.12152 5.81224e-10 Force max component initial, final = 1.05925 3.14957e-10 Final line search alpha, max atom move = 1 3.14957e-10 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4526 | 1.4526 | 1.4526 | 0.0 | 88.28 Neigh | 0.050943 | 0.050943 | 0.050943 | 0.0 | 3.10 Comm | 0.039687 | 0.039687 | 0.039687 | 0.0 | 2.41 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00076222 | 0.00076222 | 0.00076222 | 0.0 | 0.05 Other | | 0.1013 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4279 ave 4279 max 4279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 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 : 20136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20136 -409.82308 -409.82308 312.03195 -187.14147 -29.596183 1152.8335 -409.82308 0 20200 -409.82862 -409.82862 1.294539 57.340726 -122.4588 69.001694 -409.82862 0 20300 -409.8287 -409.8287 -1.1939265 -0.99081234 0.17069386 -2.761661 -409.8287 0 20400 -409.8287 -409.8287 -0.81292495 -1.2545633 -1.2538348 0.069623273 -409.8287 0 20500 -409.82871 -409.82871 -0.41937379 -0.515933 -0.7820648 0.039876446 -409.82871 0 20600 -409.82871 -409.82871 -0.055192891 -0.060299251 -0.16100176 0.055722341 -409.82871 0 20700 -409.82871 -409.82871 0.045891946 0.042432242 0.042964068 0.052279528 -409.82871 0 20800 -409.82871 -409.82871 0.00044777571 0.00029559417 0.00012695165 0.00092078131 -409.82871 0 20900 -409.82871 -409.82871 2.064261e-08 2.0441035e-06 -1.5301979e-06 -4.5197774e-07 -409.82871 0 20963 -409.82871 -409.82871 1.2118699e-08 -2.8761811e-08 -1.2472482e-08 7.759039e-08 -409.82871 0 Loop time of 1.23442 on 1 procs for 827 steps with 116 atoms 69.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.823082934 -409.828705897 -409.828705897 Force two-norm initial, final = 1.04586 7.19445e-11 Force max component initial, final = 0.987676 6.64636e-11 Final line search alpha, max atom move = 1 6.64636e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97586 | 0.97586 | 0.97586 | 0.0 | 79.05 Neigh | 0.034207 | 0.034207 | 0.034207 | 0.0 | 2.77 Comm | 0.025354 | 0.025354 | 0.025354 | 0.0 | 2.05 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.0007751 | 0.0007751 | 0.0007751 | 0.0 | 0.06 Other | | 0.198 | | | 16.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4280 ave 4280 max 4280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20963 -409.74416 -409.74416 278.70891 -178.23433 -13.623824 1027.9849 -409.74416 0 21000 -409.74835 -409.74835 100.5271 87.689993 102.94353 110.94778 -409.74835 0 21100 -409.7486 -409.7486 2.4709878 18.492519 -3.9658027 -7.1137533 -409.7486 0 21200 -409.74861 -409.74861 -0.28716767 0.29868283 -0.67359457 -0.48659128 -409.74861 0 21300 -409.74861 -409.74861 0.0040092842 0.0075058637 0.0077194762 -0.0031974872 -409.74861 0 21400 -409.74861 -409.74861 0.00011173719 -0.00067762791 0.00077084376 0.00024199571 -409.74861 0 21488 -409.74861 -409.74861 -2.9165129e-09 3.7653676e-08 4.2520445e-09 -5.0655259e-08 -409.74861 0 Loop time of 0.597575 on 1 procs for 525 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.744161886 -409.748605583 -409.748605583 Force two-norm initial, final = 0.933308 2.57908e-10 Force max component initial, final = 0.880985 6.95062e-11 Final line search alpha, max atom move = 1 6.95062e-11 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49909 | 0.49909 | 0.49909 | 0.0 | 83.52 Neigh | 0.035618 | 0.035618 | 0.035618 | 0.0 | 5.96 Comm | 0.016829 | 0.016829 | 0.016829 | 0.0 | 2.82 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.02 Modify | 0.00052118 | 0.00052118 | 0.00052118 | 0.0 | 0.09 Other | | 0.04542 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 69 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21488 -409.67696 -409.67696 238.7814 -158.27901 -4.3878644 879.01106 -409.67696 0 21500 -409.67964 -409.67964 -12.436235 -28.736268 -18.358794 9.786358 -409.67964 0 21600 -409.68018 -409.68018 2.203818 5.7102418 0.81382518 0.087387151 -409.68018 0 21700 -409.6802 -409.6802 -0.35067712 -2.5187185 0.78242728 0.68425989 -409.6802 0 21800 -409.6802 -409.6802 1.481859e-05 0.0012843253 -0.0005528155 -0.00068705401 -409.6802 0 21900 -409.6802 -409.6802 8.362332e-06 0.00024402874 0.00026176994 -0.00048071169 -409.6802 0 21918 -409.6802 -409.6802 4.4543852e-06 9.0906838e-06 2.0898082e-06 2.1826636e-06 -409.6802 0 Loop time of 0.959101 on 1 procs for 430 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.676957743 -409.680196914 -409.680196914 Force two-norm initial, final = 0.798402 9.04527e-09 Force max component initial, final = 0.75353 7.79599e-09 Final line search alpha, max atom move = 1 7.79599e-09 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81152 | 0.81152 | 0.81152 | 0.0 | 84.61 Neigh | 0.060865 | 0.060865 | 0.060865 | 0.0 | 6.35 Comm | 0.035122 | 0.035122 | 0.035122 | 0.0 | 3.66 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.04 Other | | 0.05107 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4275 ave 4275 max 4275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 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 : 21918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21918 -409.62204 -409.62204 195.34379 -132.01224 1.5970961 716.44652 -409.62204 0 22000 -409.6242 -409.6242 6.7662239 11.36731 0.37834123 8.5530205 -409.6242 0 22100 -409.6242 -409.6242 -0.70970701 -2.005387 -0.50898103 0.38524701 -409.6242 0 22200 -409.6242 -409.6242 -0.53073024 -0.89090974 -0.3048033 -0.39647768 -409.6242 0 22300 -409.6242 -409.6242 0.058178749 -0.11874759 0.22455234 0.06873149 -409.6242 0 22400 -409.6242 -409.6242 -0.30856509 -0.21855064 -0.38805243 -0.3190922 -409.6242 0 22500 -409.6242 -409.6242 -1.2062986e-05 -0.0002273897 0.00012816767 6.303307e-05 -409.6242 0 22522 -409.6242 -409.6242 0.00017225068 0.00017756159 0.00023884056 0.00010034991 -409.6242 0 Loop time of 1.14897 on 1 procs for 604 steps with 116 atoms 55.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.622043242 -409.624201036 -409.624201036 Force two-norm initial, final = 0.650938 2.76337e-07 Force max component initial, final = 0.614328 2.04835e-07 Final line search alpha, max atom move = 1 2.04835e-07 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0135 | 1.0135 | 1.0135 | 0.0 | 88.21 Neigh | 0.047968 | 0.047968 | 0.047968 | 0.0 | 4.17 Comm | 0.030908 | 0.030908 | 0.030908 | 0.0 | 2.69 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00059342 | 0.00059342 | 0.00059342 | 0.0 | 0.05 Other | | 0.05585 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4276 ave 4276 max 4276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19520 ave 19520 max 19520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19520 Ave neighs/atom = 168.276 Neighbor list builds = 39 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 : 22522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22522 -409.57965 -409.57965 155.32238 -95.538076 8.3853118 553.1199 -409.57965 0 22600 -409.58093 -409.58093 -3.8243077 -6.3560627 -4.7253906 -0.39146968 -409.58093 0 22700 -409.58096 -409.58096 0.38767116 1.442646 -0.53950695 0.25987448 -409.58096 0 22800 -409.58096 -409.58096 0.059044026 0.036165511 0.060565111 0.080401457 -409.58096 0 22900 -409.58096 -409.58096 -0.0002425196 -0.044896998 0.02575362 0.018415819 -409.58096 0 23000 -409.58096 -409.58096 -2.5068539e-05 3.6886695e-06 -4.6449605e-06 -7.4249327e-05 -409.58096 0 23100 -409.58096 -409.58096 -1.3667921e-07 -6.1767264e-07 -8.8581826e-07 1.0934533e-06 -409.58096 0 23200 -409.58096 -409.58096 4.4131754e-09 7.5009924e-09 3.4871848e-09 2.2513491e-09 -409.58096 0 23272 -409.58096 -409.58096 2.5957304e-09 -1.9243854e-08 1.4474134e-08 1.2556911e-08 -409.58096 0 Loop time of 1.42906 on 1 procs for 750 steps with 116 atoms 53.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.579653729 -409.580956302 -409.580956302 Force two-norm initial, final = 0.50157 2.36007e-11 Force max component initial, final = 0.474382 1.65085e-11 Final line search alpha, max atom move = 1 1.65085e-11 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2275 | 1.2275 | 1.2275 | 0.0 | 85.89 Neigh | 0.03759 | 0.03759 | 0.03759 | 0.0 | 2.63 Comm | 0.034861 | 0.034861 | 0.034861 | 0.0 | 2.44 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.01 Modify | 0.00075483 | 0.00075483 | 0.00075483 | 0.0 | 0.05 Other | | 0.1282 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4285 ave 4285 max 4285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 80 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23272 -409.55036 -409.55036 163.59997 -34.178409 109.15843 415.8199 -409.55036 0 23300 -409.55107 -409.55107 6.3431088 7.2668337 6.2930747 5.4694181 -409.55107 0 23400 -409.55112 -409.55112 1.139106 0.76232611 0.71900753 1.9359843 -409.55112 0 23500 -409.55112 -409.55112 -0.58108673 -0.17120998 -0.94334154 -0.62870866 -409.55112 0 23600 -409.55112 -409.55112 -0.0051086984 -0.027686572 -0.0046244348 0.016984911 -409.55112 0 23700 -409.55112 -409.55112 -0.00096008678 -0.0012237971 -0.0011254517 -0.00053101161 -409.55112 0 23800 -409.55112 -409.55112 -1.0744322e-05 -6.0709533e-06 -1.1561711e-05 -1.4600301e-05 -409.55112 0 23895 -409.55112 -409.55112 5.1084192e-08 4.3329855e-08 3.2641535e-08 7.7281186e-08 -409.55112 0 Loop time of 1.49682 on 1 procs for 623 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.550357818 -409.551123528 -409.551123528 Force two-norm initial, final = 0.384576 9.19448e-11 Force max component initial, final = 0.356688 6.62933e-11 Final line search alpha, max atom move = 1 6.62933e-11 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2214 | 1.2214 | 1.2214 | 0.0 | 81.60 Neigh | 0.052959 | 0.052959 | 0.052959 | 0.0 | 3.54 Comm | 0.048834 | 0.048834 | 0.048834 | 0.0 | 3.26 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.01 Modify | 0.00071359 | 0.00071359 | 0.00071359 | 0.0 | 0.05 Other | | 0.1728 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4286 ave 4286 max 4286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 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 : 23895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23895 -409.53562 -409.53562 109.27585 62.333955 29.735112 235.75849 -409.53562 0 23900 -409.53579 -409.53579 -147.6583 -141.90195 -123.90826 -177.16469 -409.53579 0 24000 -409.53587 -409.53587 -0.0066026737 -6.2094914 5.1919529 0.99773043 -409.53587 0 24100 -409.53587 -409.53587 -0.55160372 -0.81724397 0.020514908 -0.85808211 -409.53587 0 24200 -409.53587 -409.53587 -0.0032721034 -0.0012342213 -0.011321175 0.0027390862 -409.53587 0 24300 -409.53587 -409.53587 7.3745457e-05 8.1476663e-05 6.4609453e-05 7.5150256e-05 -409.53587 0 24400 -409.53587 -409.53587 -8.781233e-09 6.8842602e-09 -3.8303217e-10 -3.2844927e-08 -409.53587 0 24500 -409.53587 -409.53587 -2.3755605e-08 -2.0443512e-08 -1.2125621e-08 -3.8697682e-08 -409.53587 0 24583 -409.53587 -409.53587 -1.1910642e-09 -2.7519897e-09 1.9580821e-10 -1.0170111e-09 -409.53587 0 Loop time of 1.63357 on 1 procs for 688 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.535618824 -409.535873854 -409.535873854 Force two-norm initial, final = 0.219415 3.2717e-12 Force max component initial, final = 0.202268 2.36124e-12 Final line search alpha, max atom move = 1 2.36124e-12 Iterations, force evaluations = 688 1375 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3738 | 1.3738 | 1.3738 | 0.0 | 84.10 Neigh | 0.035766 | 0.035766 | 0.035766 | 0.0 | 2.19 Comm | 0.039327 | 0.039327 | 0.039327 | 0.0 | 2.41 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.01 Modify | 0.017003 | 0.017003 | 0.017003 | 0.0 | 1.04 Other | | 0.1675 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4294 ave 4294 max 4294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24583 -409.53413 -409.53413 12.301031 8.7948814 -1.6574373 29.765649 -409.53413 0 24600 -409.53415 -409.53415 5.6544987 4.0026454 5.5997335 7.3611172 -409.53415 0 24700 -409.53415 -409.53415 -0.47760125 -0.71488787 -0.51897764 -0.19893825 -409.53415 0 24800 -409.53415 -409.53415 -0.74724899 -0.48637244 -0.91615902 -0.8392155 -409.53415 0 24900 -409.53415 -409.53415 -0.16007772 -0.32606175 -0.16204953 0.0078781189 -409.53415 0 25000 -409.53415 -409.53415 -0.39818332 -0.55965002 -0.21962749 -0.41527244 -409.53415 0 25100 -409.53415 -409.53415 -0.0061154339 -0.041303213 0.01144829 0.011508622 -409.53415 0 25200 -409.53415 -409.53415 0.00024117562 -0.0066618997 -0.0027361207 0.010121547 -409.53415 0 25300 -409.53415 -409.53415 1.9439613e-06 -9.9695729e-06 3.6616743e-06 1.2139782e-05 -409.53415 0 25400 -409.53415 -409.53415 5.8409966e-10 7.0011173e-09 -9.900317e-09 4.6514987e-09 -409.53415 0 25500 -409.53415 -409.53415 2.3922185e-09 2.8875345e-09 2.9365769e-09 1.3525441e-09 -409.53415 0 25502 -409.53415 -409.53415 8.6264878e-09 1.561274e-08 8.0753156e-09 2.1914083e-09 -409.53415 0 Loop time of 2.14053 on 1 procs for 919 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.534133595 -409.534149146 -409.534149146 Force two-norm initial, final = 0.0305813 1.54948e-11 Force max component initial, final = 0.0255401 1.33965e-11 Final line search alpha, max atom move = 1 1.33965e-11 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8989 | 1.8989 | 1.8989 | 0.0 | 88.71 Neigh | 0.004878 | 0.004878 | 0.004878 | 0.0 | 0.23 Comm | 0.054283 | 0.054283 | 0.054283 | 0.0 | 2.54 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.01 Modify | 0.0011127 | 0.0011127 | 0.0011127 | 0.0 | 0.05 Other | | 0.1811 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25502 -409.54518 -409.54518 -79.226964 -65.334598 1.8828046 -174.2291 -409.54518 0 25600 -409.54533 -409.54533 0.17151584 0.40921337 -2.4374339 2.542768 -409.54533 0 25700 -409.54533 -409.54533 0.50396207 1.1466146 -0.92732747 1.2925991 -409.54533 0 25800 -409.54533 -409.54533 -0.010783451 0.010106 -0.016449644 -0.026006709 -409.54533 0 25900 -409.54533 -409.54533 -0.0010565214 -0.0019298669 -0.0009314601 -0.00030823716 -409.54533 0 26000 -409.54533 -409.54533 -1.81144e-06 1.0401299e-05 -1.7849958e-05 2.014339e-06 -409.54533 0 26100 -409.54533 -409.54533 1.8621265e-09 1.854521e-08 -9.354726e-10 -1.2023358e-08 -409.54533 0 26200 -409.54533 -409.54533 1.6551643e-08 4.1819413e-09 2.0590288e-08 2.48827e-08 -409.54533 0 Loop time of 1.68079 on 1 procs for 698 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.545184213 -409.545329398 -409.545329398 Force two-norm initial, final = 0.165965 2.82124e-11 Force max component initial, final = 0.149498 2.13502e-11 Final line search alpha, max atom move = 1 2.13502e-11 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4731 | 1.4731 | 1.4731 | 0.0 | 87.64 Neigh | 0.010438 | 0.010438 | 0.010438 | 0.0 | 0.62 Comm | 0.071752 | 0.071752 | 0.071752 | 0.0 | 4.27 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00087881 | 0.00087881 | 0.00087881 | 0.0 | 0.05 Other | | 0.1245 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4284 ave 4284 max 4284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 18 Dangerous builds = 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 : 26200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26200 -409.57041 -409.57041 -160.64503 15.790243 -132.72574 -364.9996 -409.57041 0 26300 -409.57103 -409.57103 -1.6077882 -7.2929455 2.1268921 0.34268882 -409.57103 0 26400 -409.57103 -409.57103 -0.067152938 -0.59922937 -1.0398051 1.4375757 -409.57103 0 26500 -409.57103 -409.57103 -0.26410121 -0.045621829 -0.5699634 -0.17671839 -409.57103 0 26600 -409.57103 -409.57103 -0.0040450005 -0.016125095 0.0028192401 0.0011708536 -409.57103 0 26700 -409.57103 -409.57103 0.00020914667 0.00019418571 0.00023028284 0.00020297147 -409.57103 0 26800 -409.57103 -409.57103 -1.1679713e-07 1.0271048e-08 -2.5970254e-08 -3.3469217e-07 -409.57103 0 26900 -409.57103 -409.57103 1.1914799e-08 1.4762848e-08 1.2019226e-08 8.9623235e-09 -409.57103 0 26951 -409.57103 -409.57103 3.4467542e-09 1.8895896e-09 1.6051975e-09 6.8454754e-09 -409.57103 0 Loop time of 1.81207 on 1 procs for 751 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.570409754 -409.571032984 -409.571032984 Force two-norm initial, final = 0.346133 6.91964e-12 Force max component initial, final = 0.313163 5.87303e-12 Final line search alpha, max atom move = 1 5.87303e-12 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5573 | 1.5573 | 1.5573 | 0.0 | 85.94 Neigh | 0.055574 | 0.055574 | 0.055574 | 0.0 | 3.07 Comm | 0.02665 | 0.02665 | 0.02665 | 0.0 | 1.47 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.01 Modify | 0.00090766 | 0.00090766 | 0.00090766 | 0.0 | 0.05 Other | | 0.1714 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4283 ave 4283 max 4283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 48 Dangerous builds = 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 : 26951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26951 -409.60955 -409.60955 -143.15891 82.912996 -25.785127 -486.60459 -409.60955 0 27000 -409.61058 -409.61058 -0.22726485 -5.4002914 4.5638393 0.15465755 -409.61058 0 27100 -409.61061 -409.61061 -0.094879488 0.94407303 -0.74941864 -0.47929286 -409.61061 0 27200 -409.61061 -409.61061 -0.024947031 0.10840307 -0.047240292 -0.13600387 -409.61061 0 27300 -409.61061 -409.61061 0.0023221492 -0.0018705933 -0.0037560283 0.012593069 -409.61061 0 27400 -409.61061 -409.61061 -1.8483945e-05 -3.238342e-05 9.3921997e-05 -0.00011699041 -409.61061 0 27500 -409.61061 -409.61061 -8.8671557e-06 -1.4143158e-05 -3.4377412e-05 2.1919103e-05 -409.61061 0 27600 -409.61061 -409.61061 -5.104145e-07 -3.7769389e-07 -5.1504164e-07 -6.3850797e-07 -409.61061 0 27679 -409.61061 -409.61061 3.0410812e-07 3.9570736e-07 -1.05546e-08 5.2717159e-07 -409.61061 0 Loop time of 1.74818 on 1 procs for 728 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.609552532 -409.610613441 -409.610613441 Force two-norm initial, final = 0.441455 5.79643e-10 Force max component initial, final = 0.417426 4.52243e-10 Final line search alpha, max atom move = 1 4.52243e-10 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4782 | 1.4782 | 1.4782 | 0.0 | 84.55 Neigh | 0.080588 | 0.080588 | 0.080588 | 0.0 | 4.61 Comm | 0.038911 | 0.038911 | 0.038911 | 0.0 | 2.23 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.01 Modify | 0.00087023 | 0.00087023 | 0.00087023 | 0.0 | 0.05 Other | | 0.1495 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 56 Dangerous builds = 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 : 27679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27679 -409.66105 -409.66105 -177.16958 115.07937 -11.138112 -635.45 -409.66105 0 27700 -409.66267 -409.66267 21.630506 45.638947 97.853394 -78.600823 -409.66267 0 27800 -409.66289 -409.66289 -1.5851764 -4.4961915 -2.4397228 2.1803849 -409.66289 0 27900 -409.66289 -409.66289 -1.7627865 -2.6673472 -1.7009773 -0.92003485 -409.66289 0 28000 -409.66289 -409.66289 -1.4074202 -0.66507528 -1.5233214 -2.0338638 -409.66289 0 28100 -409.66289 -409.66289 0.56840972 1.2687483 0.18429788 0.25218301 -409.66289 0 28188 -409.66289 -409.66289 0.0066268486 0.01136622 -0.004905146 0.013419472 -409.66289 0 Loop time of 1.30387 on 1 procs for 509 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.661052331 -409.662889381 -409.662889381 Force two-norm initial, final = 0.576956 1.81813e-05 Force max component initial, final = 0.545022 1.15106e-05 Final line search alpha, max atom move = 1 1.15106e-05 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0795 | 1.0795 | 1.0795 | 0.0 | 82.79 Neigh | 0.1051 | 0.1051 | 0.1051 | 0.0 | 8.06 Comm | 0.020588 | 0.020588 | 0.020588 | 0.0 | 1.58 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00062776 | 0.00062776 | 0.00062776 | 0.0 | 0.05 Other | | 0.09798 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4280 ave 4280 max 4280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 91 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28188 -409.72482 -409.72482 -213.12989 139.65793 -5.3085386 -773.73904 -409.72482 0 28200 -409.72714 -409.72714 58.998863 19.252482 80.258842 77.485265 -409.72714 0 28300 -409.7276 -409.7276 14.900046 12.957003 21.061017 10.682119 -409.7276 0 28400 -409.72761 -409.72761 -5.2870608 -10.324495 -4.2345909 -1.302096 -409.72761 0 28500 -409.72761 -409.72761 0.28505924 0.76161223 0.62617434 -0.53260884 -409.72761 0 28600 -409.72761 -409.72761 -0.00088857634 0.0082935438 0.0017248613 -0.012684134 -409.72761 0 28700 -409.72761 -409.72761 -1.921787e-05 -2.2720784e-05 9.4724008e-06 -4.4405228e-05 -409.72761 0 28800 -409.72761 -409.72761 1.8174969e-08 1.9849176e-08 1.3970794e-08 2.0704936e-08 -409.72761 0 28880 -409.72761 -409.72761 2.6507075e-09 3.3571914e-09 2.3248134e-09 2.2701176e-09 -409.72761 0 Loop time of 1.65562 on 1 procs for 692 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.724819316 -409.727608382 -409.727608382 Force two-norm initial, final = 0.702593 5.25967e-12 Force max component initial, final = 0.663498 2.87779e-12 Final line search alpha, max atom move = 1 2.87779e-12 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3378 | 1.3378 | 1.3378 | 0.0 | 80.80 Neigh | 0.11715 | 0.11715 | 0.11715 | 0.0 | 7.08 Comm | 0.069626 | 0.069626 | 0.069626 | 0.0 | 4.21 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00078917 | 0.00078917 | 0.00078917 | 0.0 | 0.05 Other | | 0.1301 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4279 ave 4279 max 4279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 85 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28880 -409.80033 -409.80033 -246.16294 157.58903 4.5475586 -900.62542 -409.80033 0 28900 -409.80376 -409.80376 80.671646 119.11327 -23.091775 145.99344 -409.80376 0 29000 -409.80414 -409.80414 5.0694849 12.412127 23.100962 -20.304635 -409.80414 0 29100 -409.80415 -409.80415 0.94397851 1.3127727 1.1224927 0.39667021 -409.80415 0 29200 -409.80415 -409.80415 0.10500172 -0.096898225 0.49813794 -0.086234536 -409.80415 0 29300 -409.80415 -409.80415 -0.072430081 0.12154503 0.16443801 -0.50327328 -409.80415 0 29359 -409.80415 -409.80415 0.073577873 0.043938758 0.083221927 0.093572933 -409.80415 0 Loop time of 1.18421 on 1 procs for 479 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.800334642 -409.804154051 -409.804154051 Force two-norm initial, final = 0.817404 0.00011382 Force max component initial, final = 0.772117 8.02309e-05 Final line search alpha, max atom move = 1 8.02309e-05 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96303 | 0.96303 | 0.96303 | 0.0 | 81.32 Neigh | 0.051112 | 0.051112 | 0.051112 | 0.0 | 4.32 Comm | 0.091441 | 0.091441 | 0.091441 | 0.0 | 7.72 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00059748 | 0.00059748 | 0.00059748 | 0.0 | 0.05 Other | | 0.07791 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 74 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29359 -409.88705 -409.88705 -323.39272 135.11571 17.56052 -1122.8544 -409.88705 0 29400 -409.89229 -409.89229 167.13975 247.96162 159.54387 93.913753 -409.89229 0 29500 -409.89258 -409.89258 -12.729951 -10.334011 2.9731925 -30.829035 -409.89258 0 29600 -409.89258 -409.89258 -1.023379 0.83430085 0.33458524 -4.2390232 -409.89258 0 29700 -409.89258 -409.89258 -0.13971274 -0.26826155 -0.054623103 -0.096253578 -409.89258 0 29800 -409.89258 -409.89258 0.012110362 0.037060234 0.015311609 -0.016040757 -409.89258 0 29900 -409.89258 -409.89258 -0.00055852785 -2.8292781e-05 0.0024335123 -0.0040808031 -409.89258 0 29948 -409.89258 -409.89258 -0.00062137106 -0.00036124072 -0.0010022 -0.00050067251 -409.89258 0 Loop time of 1.41928 on 1 procs for 589 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.887048541 -409.892579265 -409.892579265 Force two-norm initial, final = 1.00655 1.01473e-06 Force max component initial, final = 0.962372 8.58687e-07 Final line search alpha, max atom move = 1 8.58687e-07 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1937 | 1.1937 | 1.1937 | 0.0 | 84.11 Neigh | 0.081592 | 0.081592 | 0.081592 | 0.0 | 5.75 Comm | 0.05014 | 0.05014 | 0.05014 | 0.0 | 3.53 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.01 Modify | 0.00068927 | 0.00068927 | 0.00068927 | 0.0 | 0.05 Other | | 0.093 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4285 ave 4285 max 4285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29948 -409.98504 -409.98504 -346.83074 133.89778 39.164179 -1213.5542 -409.98504 0 30000 -409.99145 -409.99145 -24.205195 -7.7439553 -65.230809 0.35917879 -409.99145 0 30100 -409.99165 -409.99165 -0.11132201 0.13342973 0.38191682 -0.84931256 -409.99165 0 30200 -409.99165 -409.99165 -0.54673297 0.94803489 -0.14980847 -2.4384253 -409.99165 0 30300 -409.99165 -409.99165 -0.1510958 -0.28894652 0.22450304 -0.38884392 -409.99165 0 30400 -409.99165 -409.99165 -0.81754909 -0.60244697 -0.93644788 -0.91375241 -409.99165 0 30500 -409.99165 -409.99165 -0.01597509 -0.029631284 0.013896928 -0.032190914 -409.99165 0 30600 -409.99165 -409.99165 0.00045053639 -0.01021964 0.027097554 -0.015526306 -409.99165 0 30700 -409.99165 -409.99165 1.4652952e-05 -6.1698111e-05 0.00010320351 2.4534606e-06 -409.99165 0 30728 -409.99165 -409.99165 2.631734e-08 6.646985e-08 -9.7781064e-07 9.9029281e-07 -409.99165 0 Loop time of 1.91857 on 1 procs for 780 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.985041639 -409.991651395 -409.991651395 Force two-norm initial, final = 1.08768 1.23855e-09 Force max component initial, final = 1.03975 8.48639e-10 Final line search alpha, max atom move = 1 8.48639e-10 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4912 | 1.4912 | 1.4912 | 0.0 | 77.72 Neigh | 0.072592 | 0.072592 | 0.072592 | 0.0 | 3.78 Comm | 0.088726 | 0.088726 | 0.088726 | 0.0 | 4.62 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.00096869 | 0.00096869 | 0.00096869 | 0.0 | 0.05 Other | | 0.2649 | | | 13.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 79 Dangerous builds = 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 : 30728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30728 -410.0912 -410.0912 -363.3991 74.689581 31.752242 -1196.6391 -410.0912 0 30800 -410.09816 -410.09816 -23.241859 13.309973 -2.9558262 -80.079723 -410.09816 0 30900 -410.09826 -410.09826 -14.540171 -11.115944 -25.034074 -7.4704954 -410.09826 0 31000 -410.09826 -410.09826 -0.04172099 -0.86749289 1.5287212 -0.78639127 -410.09826 0 31100 -410.09826 -410.09826 -0.28090529 -0.28218926 -0.25252279 -0.30800381 -410.09826 0 31200 -410.09826 -410.09826 9.078525e-05 0.0020139637 -0.0021436859 0.00040207791 -410.09826 0 31300 -410.09826 -410.09826 1.0500879e-05 -4.7742233e-06 1.2549275e-05 2.3727585e-05 -410.09826 0 31400 -410.09826 -410.09826 -1.5022329e-08 1.3936496e-07 -1.1809694e-07 -6.6335009e-08 -410.09826 0 31500 -410.09826 -410.09826 -1.2923509e-08 -2.4848739e-08 1.1171939e-08 -2.5093728e-08 -410.09826 0 31532 -410.09826 -410.09826 -1.5465321e-08 4.9089173e-09 -7.3052367e-09 -4.3999644e-08 -410.09826 0 Loop time of 1.98693 on 1 procs for 804 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.091201539 -410.098263117 -410.098263117 Force two-norm initial, final = 1.07416 4.11467e-11 Force max component initial, final = 1.02489 3.76913e-11 Final line search alpha, max atom move = 1 3.76913e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5889 | 1.5889 | 1.5889 | 0.0 | 79.97 Neigh | 0.15892 | 0.15892 | 0.15892 | 0.0 | 8.00 Comm | 0.058623 | 0.058623 | 0.058623 | 0.0 | 2.95 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Modify | 0.0010169 | 0.0010169 | 0.0010169 | 0.0 | 0.05 Other | | 0.1793 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 104 Dangerous builds = 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 : 31532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31532 -410.20276 -410.20276 -319.55705 82.662033 71.776071 -1113.1093 -410.20276 0 31600 -410.20957 -410.20957 -35.289838 -97.997423 -23.587483 15.715392 -410.20957 0 31700 -410.20975 -410.20975 -1.0772619 1.8828007 -1.3794709 -3.7351156 -410.20975 0 31800 -410.20975 -410.20975 0.92162691 0.97800873 1.910149 -0.12327703 -410.20975 0 31900 -410.20975 -410.20975 0.21786764 0.23788617 0.15271966 0.26299709 -410.20975 0 32000 -410.20975 -410.20975 -0.11512279 -0.39905358 -0.2434767 0.29716191 -410.20975 0 32100 -410.20975 -410.20975 -0.036603377 -0.048849928 -0.024584929 -0.036375274 -410.20975 0 32123 -410.20975 -410.20975 0.045058451 0.042050785 0.11905373 -0.025929158 -410.20975 0 Loop time of 1.44705 on 1 procs for 591 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.202757636 -410.209752163 -410.209752163 Force two-norm initial, final = 1.00754 0.000111682 Force max component initial, final = 0.952993 0.000101892 Final line search alpha, max atom move = 1 0.000101892 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2069 | 1.2069 | 1.2069 | 0.0 | 83.41 Neigh | 0.075647 | 0.075647 | 0.075647 | 0.0 | 5.23 Comm | 0.054118 | 0.054118 | 0.054118 | 0.0 | 3.74 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00071287 | 0.00071287 | 0.00071287 | 0.0 | 0.05 Other | | 0.1095 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4266 ave 4266 max 4266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 84 Dangerous builds = 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 : 32123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32123 -410.31225 -410.31225 -279.51489 70.649552 132.58105 -1041.7753 -410.31225 0 32200 -410.3182 -410.3182 9.8240077 13.735553 6.3075316 9.4289389 -410.3182 0 32300 -410.31829 -410.31829 -4.6660255 -6.4120094 -0.80798249 -6.7780844 -410.31829 0 32400 -410.3183 -410.3183 -2.4310771 -3.9769944 -1.5346209 -1.781616 -410.3183 0 32500 -410.3183 -410.3183 -0.1384781 -0.1303786 -0.18730031 -0.09775539 -410.3183 0 32600 -410.3183 -410.3183 0.032430169 -0.14824939 0.12885337 0.11668652 -410.3183 0 32700 -410.3183 -410.3183 0.0052876334 0.019299831 -0.015918907 0.012481976 -410.3183 0 32716 -410.3183 -410.3183 0.0011391031 0.0041895544 -0.0043403699 0.0035681248 -410.3183 0 Loop time of 1.48182 on 1 procs for 593 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.312249971 -410.31829797 -410.31829797 Force two-norm initial, final = 0.949591 6.46106e-06 Force max component initial, final = 0.891621 3.71354e-06 Final line search alpha, max atom move = 1 3.71354e-06 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2035 | 1.2035 | 1.2035 | 0.0 | 81.21 Neigh | 0.070475 | 0.070475 | 0.070475 | 0.0 | 4.76 Comm | 0.047483 | 0.047483 | 0.047483 | 0.0 | 3.20 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.01 Modify | 0.01295 | 0.01295 | 0.01295 | 0.0 | 0.87 Other | | 0.1473 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4267 ave 4267 max 4267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32716 -410.41243 -410.41243 -238.64699 6.0133278 180.07193 -902.02623 -410.41243 0 32800 -410.4175 -410.4175 -24.807207 -9.2858616 -49.862803 -15.272955 -410.4175 0 32900 -410.41753 -410.41753 0.43921575 0.51578966 0.14701985 0.65483774 -410.41753 0 33000 -410.41753 -410.41753 0.49568648 -0.16932594 0.77637972 0.88000564 -410.41753 0 33100 -410.41753 -410.41753 -0.15799844 -0.08160179 -0.096184607 -0.29620893 -410.41753 0 33109 -410.41753 -410.41753 0.0037697958 -0.069528581 0.091735593 -0.010897625 -410.41753 0 Loop time of 0.749519 on 1 procs for 393 steps with 116 atoms 56.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.412429074 -410.417533105 -410.417533105 Force two-norm initial, final = 0.832174 0.000104733 Force max component initial, final = 0.771808 7.84631e-05 Final line search alpha, max atom move = 1 7.84631e-05 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59865 | 0.59865 | 0.59865 | 0.0 | 79.87 Neigh | 0.070804 | 0.070804 | 0.070804 | 0.0 | 9.45 Comm | 0.029296 | 0.029296 | 0.029296 | 0.0 | 3.91 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.01 Modify | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.05 Other | | 0.0503 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4276 ave 4276 max 4276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 76 Dangerous builds = 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 : 33109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33109 -410.49711 -410.49711 -195.32327 -84.383803 236.39878 -737.9848 -410.49711 0 33200 -410.50038 -410.50038 17.186608 13.672946 1.206024 36.680855 -410.50038 0 33300 -410.50041 -410.50041 1.202964 0.050296185 2.1458285 1.4127675 -410.50041 0 33400 -410.50041 -410.50041 2.1325584 3.9789439 0.40537582 2.0133555 -410.50041 0 33500 -410.50041 -410.50041 0.76597335 1.0278091 0.80602295 0.464088 -410.50041 0 33600 -410.50041 -410.50041 0.0160182 0.011289594 0.001666644 0.035098361 -410.50041 0 33700 -410.50041 -410.50041 0.023038485 0.012489344 0.025063384 0.031562728 -410.50041 0 33800 -410.50041 -410.50041 0.0029822658 0.0039865638 -0.002609816 0.0075700497 -410.50041 0 33900 -410.50041 -410.50041 6.917199e-06 7.8972441e-06 5.6503112e-06 7.2040416e-06 -410.50041 0 34000 -410.50041 -410.50041 -6.9765835e-08 -1.8111454e-07 -8.6921313e-08 5.8738349e-08 -410.50041 0 34100 -410.50041 -410.50041 -1.703948e-08 -3.8247872e-08 2.412765e-08 -3.6998219e-08 -410.50041 0 34170 -410.50041 -410.50041 1.4750808e-09 2.9815572e-09 1.6595144e-09 -2.1582903e-10 -410.50041 0 Loop time of 1.35842 on 1 procs for 1061 steps with 116 atoms 78.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.497110465 -410.500409672 -410.500409672 Force two-norm initial, final = 0.703776 4.80468e-12 Force max component initial, final = 0.631295 2.55e-12 Final line search alpha, max atom move = 1 2.55e-12 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1431 | 1.1431 | 1.1431 | 0.0 | 84.15 Neigh | 0.039775 | 0.039775 | 0.039775 | 0.0 | 2.93 Comm | 0.055482 | 0.055482 | 0.055482 | 0.0 | 4.08 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.016212 | 0.016212 | 0.016212 | 0.0 | 1.19 Other | | 0.1036 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4277 ave 4277 max 4277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 90 Dangerous builds = 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 : 34170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34170 -410.55932 -410.55932 -178.76234 -214.99667 292.54177 -613.83212 -410.55932 0 34200 -410.56123 -410.56123 27.696305 0.57129328 57.66841 24.849211 -410.56123 0 34300 -410.56136 -410.56136 -0.019220966 -1.8707464 3.0957786 -1.2826952 -410.56136 0 34400 -410.56136 -410.56136 -0.8762261 -0.81891866 -1.6813826 -0.12837708 -410.56136 0 34500 -410.56136 -410.56136 -0.46024144 -0.94401431 -0.21471873 -0.22199129 -410.56136 0 34600 -410.56137 -410.56137 0.025563245 -0.099723572 0.050241021 0.12617228 -410.56137 0 34700 -410.56137 -410.56137 0.00022316306 -0.0042949252 0.020880122 -0.015915708 -410.56137 0 34800 -410.56137 -410.56137 -0.00019721458 -0.00083304824 0.0017904476 -0.0015490431 -410.56137 0 34900 -410.56137 -410.56137 5.3371889e-05 3.7969623e-05 0.0001112314 1.0914648e-05 -410.56137 0 35000 -410.56137 -410.56137 -3.9971696e-09 -2.5646399e-09 -3.0619135e-09 -6.3649553e-09 -410.56137 0 35086 -410.56137 -410.56137 8.9865712e-10 5.1663974e-10 -1.0089699e-09 3.1883015e-09 -410.56137 0 Loop time of 1.30092 on 1 procs for 916 steps with 116 atoms 70.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.559315622 -410.561365019 -410.561365019 Force two-norm initial, final = 0.633473 3.14795e-12 Force max component initial, final = 0.525007 2.72743e-12 Final line search alpha, max atom move = 1 2.72743e-12 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.143 | 1.143 | 1.143 | 0.0 | 87.86 Neigh | 0.020514 | 0.020514 | 0.020514 | 0.0 | 1.58 Comm | 0.026713 | 0.026713 | 0.026713 | 0.0 | 2.05 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Modify | 0.00089312 | 0.00089312 | 0.00089312 | 0.0 | 0.07 Other | | 0.1096 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19570 ave 19570 max 19570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19570 Ave neighs/atom = 168.707 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 : 35086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35086 -410.59624 -410.59624 -104.08104 -297.9124 344.04594 -358.37666 -410.59624 0 35100 -410.59692 -410.59692 -24.033514 -94.010021 -11.048141 32.957619 -410.59692 0 35200 -410.59703 -410.59703 0.23156314 2.0673053 -1.7930648 0.42044899 -410.59703 0 35300 -410.59703 -410.59703 -2.967399 -5.9953408 -0.22690195 -2.6799542 -410.59703 0 35400 -410.59703 -410.59703 -0.031461491 0.015916159 -0.22522512 0.11492449 -410.59703 0 35500 -410.59703 -410.59703 -0.006214692 -0.004582352 -0.012265219 -0.0017965047 -410.59703 0 35578 -410.59703 -410.59703 -0.00023110892 -0.0014158729 0.0012899411 -0.00056739487 -410.59703 0 Loop time of 0.734656 on 1 procs for 492 steps with 116 atoms 68.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.596241382 -410.597028749 -410.597028749 Force two-norm initial, final = 0.50578 1.71998e-06 Force max component initial, final = 0.306474 1.21097e-06 Final line search alpha, max atom move = 1 1.21097e-06 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61675 | 0.61675 | 0.61675 | 0.0 | 83.95 Neigh | 0.021359 | 0.021359 | 0.021359 | 0.0 | 2.91 Comm | 0.043884 | 0.043884 | 0.043884 | 0.0 | 5.97 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00047946 | 0.00047946 | 0.00047946 | 0.0 | 0.07 Other | | 0.05209 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4279 ave 4279 max 4279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19587 ave 19587 max 19587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19587 Ave neighs/atom = 168.853 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 : 35578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35578 -410.60776 -410.60776 -30.878556 -362.43313 374.86077 -105.06331 -410.60776 0 35600 -410.60793 -410.60793 -50.864324 -49.085001 -55.506573 -48.001399 -410.60793 0 35700 -410.60794 -410.60794 -0.29951533 -0.48010574 -0.17478067 -0.24365958 -410.60794 0 35800 -410.60794 -410.60794 -0.73521343 -0.41524567 -0.84785761 -0.94253701 -410.60794 0 35900 -410.60794 -410.60794 0.033285545 -0.27420778 0.044791244 0.32927317 -410.60794 0 36000 -410.60794 -410.60794 -0.0014471394 -0.00062892198 -0.002644963 -0.0010675331 -410.60794 0 36100 -410.60794 -410.60794 -1.2831588e-05 -0.00035080324 0.00026530232 4.7006157e-05 -410.60794 0 36200 -410.60794 -410.60794 -2.5796315e-07 -1.442913e-06 -1.0789438e-06 1.7479673e-06 -410.60794 0 36300 -410.60794 -410.60794 -2.2022064e-08 5.8768158e-08 -8.8064689e-08 -3.6769662e-08 -410.60794 0 36400 -410.60794 -410.60794 -2.7579308e-09 -5.7206516e-09 -1.0316952e-09 -1.5214455e-09 -410.60794 0 36468 -410.60794 -410.60794 -3.1194871e-09 -5.7666121e-09 -3.1509606e-09 -4.408886e-10 -410.60794 0 Loop time of 1.21047 on 1 procs for 890 steps with 116 atoms 72.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.607757876 -410.607937102 -410.607937102 Force two-norm initial, final = 0.456151 5.7193e-12 Force max component initial, final = 0.320545 4.93241e-12 Final line search alpha, max atom move = 1 4.93241e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0845 | 1.0845 | 1.0845 | 0.0 | 89.59 Neigh | 0.0068018 | 0.0068018 | 0.0068018 | 0.0 | 0.56 Comm | 0.024446 | 0.024446 | 0.024446 | 0.0 | 2.02 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.01 Modify | 0.00086808 | 0.00086808 | 0.00086808 | 0.0 | 0.07 Other | | 0.09369 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 12 Dangerous builds = 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 : 36468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36468 -410.60427 -410.60427 10.95993 2.3788075 -4.5349161 35.035899 -410.60427 0 36500 -410.60428 -410.60428 -0.37625465 -0.64660716 -0.74098644 0.25882964 -410.60428 0 36600 -410.60428 -410.60428 -0.07397793 -0.065165703 -0.07883992 -0.077928168 -410.60428 0 36700 -410.60428 -410.60428 -0.0011585068 0.009699994 -0.017831248 0.0046557332 -410.60428 0 36800 -410.60428 -410.60428 -0.00023879762 0.0030463512 -0.0017971376 -0.0019656065 -410.60428 0 36900 -410.60428 -410.60428 3.4954955e-06 2.3025832e-06 4.8613464e-06 3.3225569e-06 -410.60428 0 37000 -410.60428 -410.60428 -4.3368795e-10 -1.6268202e-08 2.6042728e-08 -1.107559e-08 -410.60428 0 37099 -410.60428 -410.60428 3.8680159e-09 2.6969024e-09 3.047622e-09 5.8595233e-09 -410.60428 0 Loop time of 1.21485 on 1 procs for 631 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.604272851 -410.60427933 -410.60427933 Force two-norm initial, final = 0.0318586 6.1862e-12 Force max component initial, final = 0.0299587 5.01034e-12 Final line search alpha, max atom move = 1 5.01034e-12 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0245 | 1.0245 | 1.0245 | 0.0 | 84.33 Neigh | 0.0032468 | 0.0032468 | 0.0032468 | 0.0 | 0.27 Comm | 0.046318 | 0.046318 | 0.046318 | 0.0 | 3.81 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.00060153 | 0.00060153 | 0.00060153 | 0.0 | 0.05 Other | | 0.14 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 37099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37099 -410.59315 -410.59315 31.953401 -397.59296 382.55845 110.89471 -410.59315 0 37100 -410.59327 -410.59327 -84.464074 -65.731509 -75.905224 -111.75549 -410.59327 0 37200 -410.59334 -410.59334 -1.5501132 -6.7680837 0.56155765 1.5561866 -410.59334 0 37300 -410.59334 -410.59334 -1.8738492 -2.9285332 -1.0072368 -1.6857776 -410.59334 0 37400 -410.59334 -410.59334 0.094593503 0.23336571 0.087113687 -0.036698886 -410.59334 0 37500 -410.59334 -410.59334 0.10359098 0.11847592 0.081188058 0.11110896 -410.59334 0 37600 -410.59334 -410.59334 2.123836e-05 -0.00017659107 0.00013572401 0.00010458214 -410.59334 0 37700 -410.59334 -410.59334 9.1483682e-06 1.4123878e-05 9.2314185e-06 4.0898084e-06 -410.59334 0 37800 -410.59334 -410.59334 5.0443227e-09 -7.7370665e-09 2.865174e-09 2.0004861e-08 -410.59334 0 37900 -410.59334 -410.59334 1.0615786e-09 1.3848933e-09 -6.1701116e-10 2.4168536e-09 -410.59334 0 37917 -410.59334 -410.59334 -2.7751734e-09 5.1483555e-09 -1.1243756e-08 -2.23012e-09 -410.59334 0 Loop time of 1.28837 on 1 procs for 818 steps with 116 atoms 62.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.593153673 -410.593341932 -410.593341932 Force two-norm initial, final = 0.482506 1.07931e-11 Force max component initial, final = 0.339978 9.61167e-12 Final line search alpha, max atom move = 1 9.61167e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1402 | 1.1402 | 1.1402 | 0.0 | 88.50 Neigh | 0.0046296 | 0.0046296 | 0.0046296 | 0.0 | 0.36 Comm | 0.037894 | 0.037894 | 0.037894 | 0.0 | 2.94 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.00079536 | 0.00079536 | 0.00079536 | 0.0 | 0.06 Other | | 0.1047 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4284 ave 4284 max 4284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 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 : 37917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37917 -410.56686 -410.56686 83.406813 -399.69701 377.69158 272.22587 -410.56686 0 38000 -410.56733 -410.56733 -0.22018341 1.7511417 -2.3968362 -0.014855684 -410.56733 0 38100 -410.56734 -410.56734 0.89485099 -0.50116129 0.56950918 2.6162051 -410.56734 0 38200 -410.56734 -410.56734 -0.018493814 0.10242579 -0.092489739 -0.065417496 -410.56734 0 38300 -410.56734 -410.56734 0.013109927 -0.0036605492 0.014642822 0.028347507 -410.56734 0 38400 -410.56734 -410.56734 7.6305973e-05 2.2838439e-05 -4.0682057e-05 0.00024676154 -410.56734 0 38500 -410.56734 -410.56734 5.3034583e-08 8.234232e-08 3.6222139e-08 4.053929e-08 -410.56734 0 38555 -410.56734 -410.56734 4.8402357e-09 6.5404118e-09 8.9656717e-09 -9.8537636e-10 -410.56734 0 Loop time of 1.24336 on 1 procs for 638 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.56685512 -410.567337528 -410.567337528 Force two-norm initial, final = 0.530299 1.4997e-11 Force max component initial, final = 0.341785 7.66499e-12 Final line search alpha, max atom move = 1 7.66499e-12 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1004 | 1.1004 | 1.1004 | 0.0 | 88.50 Neigh | 0.049539 | 0.049539 | 0.049539 | 0.0 | 3.98 Comm | 0.018471 | 0.018471 | 0.018471 | 0.0 | 1.49 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.01 Modify | 0.00061321 | 0.00061321 | 0.00061321 | 0.0 | 0.05 Other | | 0.07424 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4283 ave 4283 max 4283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 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 : 38555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38555 -410.53203 -410.53203 105.07482 -379.09338 343.38598 350.93187 -410.53203 0 38600 -410.53271 -410.53271 -18.056813 9.9476264 -45.397443 -18.720622 -410.53271 0 38700 -410.53273 -410.53273 -1.7511877 -1.2929766 -3.2665428 -0.69404392 -410.53273 0 38800 -410.53273 -410.53273 -0.21551724 -0.13455612 -0.21351703 -0.29847858 -410.53273 0 38900 -410.53273 -410.53273 -0.0021792789 -0.01041652 0.012222724 -0.0083440408 -410.53273 0 39000 -410.53273 -410.53273 1.28745e-05 1.0852357e-05 2.0290666e-05 7.4804769e-06 -410.53273 0 39090 -410.53273 -410.53273 5.1127447e-10 -3.9050364e-09 3.6054335e-10 5.0783164e-09 -410.53273 0 Loop time of 0.567681 on 1 procs for 535 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.532025565 -410.532733763 -410.532733763 Force two-norm initial, final = 0.539453 9.09458e-12 Force max component initial, final = 0.324186 4.34235e-12 Final line search alpha, max atom move = 1 4.34235e-12 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48576 | 0.48576 | 0.48576 | 0.0 | 85.57 Neigh | 0.018214 | 0.018214 | 0.018214 | 0.0 | 3.21 Comm | 0.015982 | 0.015982 | 0.015982 | 0.0 | 2.82 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00051546 | 0.00051546 | 0.00051546 | 0.0 | 0.09 Other | | 0.04711 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 40 Dangerous builds = 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 : 39090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39090 -410.4948 -410.4948 113.51293 -333.10691 298.39972 375.24597 -410.4948 0 39100 -410.4954 -410.4954 44.797335 144.59269 166.50858 -176.70927 -410.4954 0 39200 -410.49555 -410.49555 8.1268868 5.3328218 7.7709781 11.276861 -410.49555 0 39300 -410.49555 -410.49555 0.039823742 -0.014127425 0.11110774 0.022490911 -410.49555 0 39400 -410.49555 -410.49555 0.01750685 0.016242522 0.02117439 0.015103638 -410.49555 0 39500 -410.49555 -410.49555 -7.8601057e-06 0.00016827986 0.00015687393 -0.00034873411 -410.49555 0 39600 -410.49555 -410.49555 7.938437e-10 7.4060141e-10 -1.4651516e-09 3.1060813e-09 -410.49555 0 39653 -410.49555 -410.49555 9.4720533e-09 9.8761674e-09 7.0335432e-09 1.1506449e-08 -410.49555 0 Loop time of 0.679175 on 1 procs for 563 steps with 116 atoms 85.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.49480058 -410.49555165 -410.49555165 Force two-norm initial, final = 0.509942 1.44043e-11 Force max component initial, final = 0.320921 9.83966e-12 Final line search alpha, max atom move = 1 9.83966e-12 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53898 | 0.53898 | 0.53898 | 0.0 | 79.36 Neigh | 0.059553 | 0.059553 | 0.059553 | 0.0 | 8.77 Comm | 0.02721 | 0.02721 | 0.02721 | 0.0 | 4.01 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00056338 | 0.00056338 | 0.00056338 | 0.0 | 0.08 Other | | 0.05277 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39653 -410.46 -410.46 110.49291 -267.88697 243.911 355.45471 -410.46 0 39700 -410.46063 -410.46063 -1.6651671 -9.5264833 -1.333429 5.864411 -410.46063 0 39800 -410.46065 -410.46065 0.51378711 0.69493868 0.24111118 0.60531147 -410.46065 0 39900 -410.46065 -410.46065 0.014985816 -0.010095411 0.031117567 0.023935291 -410.46065 0 40000 -410.46065 -410.46065 0.00059199895 -0.00061802073 -0.0001148511 0.0025088687 -410.46065 0 40100 -410.46065 -410.46065 7.1062681e-06 1.0217893e-06 7.588538e-06 1.2708477e-05 -410.46065 0 40196 -410.46065 -410.46065 6.9127418e-09 1.413345e-08 9.9340211e-09 -3.3292458e-09 -410.46065 0 Loop time of 0.533936 on 1 procs for 543 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.460004021 -410.46064812 -410.46064812 Force two-norm initial, final = 0.444858 2.81722e-11 Force max component initial, final = 0.304021 1.2092e-11 Final line search alpha, max atom move = 1 1.2092e-11 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45229 | 0.45229 | 0.45229 | 0.0 | 84.71 Neigh | 0.020058 | 0.020058 | 0.020058 | 0.0 | 3.76 Comm | 0.015644 | 0.015644 | 0.015644 | 0.0 | 2.93 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00049758 | 0.00049758 | 0.00049758 | 0.0 | 0.09 Other | | 0.04536 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4280 ave 4280 max 4280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 44 Dangerous builds = 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 : 40196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40196 -410.43121 -410.43121 91.395808 -195.95183 179.57617 290.56309 -410.43121 0 40200 -410.4313 -410.4313 -196.96896 -274.71784 -302.09052 -14.098519 -410.4313 0 40300 -410.43163 -410.43163 0.09258347 1.5041152 -0.14946974 -1.0768951 -410.43163 0 40400 -410.43163 -410.43163 -0.046082522 -0.25105487 0.12623688 -0.013429576 -410.43163 0 40500 -410.43163 -410.43163 -0.052583343 0.29602234 0.1589097 -0.61268207 -410.43163 0 40600 -410.43163 -410.43163 -6.1195391e-05 -0.0017229574 0.001712582 -0.00017321079 -410.43163 0 40697 -410.43163 -410.43163 3.4116148e-06 2.5147121e-05 -1.3955609e-05 -9.5666783e-07 -410.43163 0 Loop time of 0.635384 on 1 procs for 501 steps with 116 atoms 77.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.431209551 -410.431632484 -410.431632484 Force two-norm initial, final = 0.345928 7.59303e-08 Force max component initial, final = 0.24854 2.1515e-08 Final line search alpha, max atom move = 1 2.1515e-08 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5178 | 0.5178 | 0.5178 | 0.0 | 81.49 Neigh | 0.012508 | 0.012508 | 0.012508 | 0.0 | 1.97 Comm | 0.038015 | 0.038015 | 0.038015 | 0.0 | 5.98 Output | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.02 Modify | 0.00046563 | 0.00046563 | 0.00046563 | 0.0 | 0.07 Other | | 0.06649 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4279 ave 4279 max 4279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40697 -410.41222 -410.41222 137.00005 41.641981 129.57059 239.78758 -410.41222 0 40700 -410.41225 -410.41225 161.29404 169.86771 115.99706 198.01735 -410.41225 0 40800 -410.41249 -410.41249 3.3363737 7.0609057 5.4336909 -2.4854755 -410.41249 0 40900 -410.41249 -410.41249 -0.24577491 -0.32932603 -0.18088709 -0.22711161 -410.41249 0 41000 -410.41249 -410.41249 -0.028703494 0.012458783 -0.075856269 -0.022712998 -410.41249 0 41100 -410.41249 -410.41249 -0.0015859618 0.00037898026 -0.0057393941 0.00060252854 -410.41249 0 41200 -410.41249 -410.41249 -0.00015492646 -0.00022693688 -0.00012502489 -0.00011281763 -410.41249 0 41300 -410.41249 -410.41249 -1.7206752e-05 -1.4026692e-05 -2.2706739e-05 -1.4886825e-05 -410.41249 0 41400 -410.41249 -410.41249 6.905799e-08 -8.859775e-07 6.9384119e-07 3.9931028e-07 -410.41249 0 41500 -410.41249 -410.41249 2.1444319e-08 -8.3158974e-09 -1.6806568e-08 8.9455423e-08 -410.41249 0 41516 -410.41249 -410.41249 1.1630366e-08 2.2169219e-08 7.9282553e-09 4.7936236e-09 -410.41249 0 Loop time of 0.829573 on 1 procs for 819 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.412218549 -410.412492852 -410.412492852 Force two-norm initial, final = 0.244398 2.184e-11 Force max component initial, final = 0.205123 1.89661e-11 Final line search alpha, max atom move = 1 1.89661e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68869 | 0.68869 | 0.68869 | 0.0 | 83.02 Neigh | 0.030476 | 0.030476 | 0.030476 | 0.0 | 3.67 Comm | 0.026401 | 0.026401 | 0.026401 | 0.0 | 3.18 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.02 Modify | 0.00074053 | 0.00074053 | 0.00074053 | 0.0 | 0.09 Other | | 0.0831 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4286 ave 4286 max 4286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 42 Dangerous builds = 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 : 41516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41516 -410.40443 -410.40443 38.054355 -32.51213 50.334808 96.340387 -410.40443 0 41600 -410.40447 -410.40447 0.065459159 0.51189571 -0.45994873 0.1444305 -410.40447 0 41700 -410.40447 -410.40447 -0.053669102 -0.17336709 0.092720509 -0.080360727 -410.40447 0 41800 -410.40447 -410.40447 -0.039811338 0.017734938 -0.07215223 -0.065016721 -410.40447 0 41900 -410.40447 -410.40447 -0.1780699 -0.25049752 -0.15214612 -0.13156606 -410.40447 0 42000 -410.40447 -410.40447 4.2300578e-05 0.00032780774 -0.00045621452 0.00025530852 -410.40447 0 42100 -410.40447 -410.40447 3.864593e-07 -6.4888966e-08 7.6591972e-07 4.5834715e-07 -410.40447 0 42200 -410.40447 -410.40447 1.1225521e-07 -1.3339317e-07 1.4642115e-07 3.2373766e-07 -410.40447 0 42229 -410.40447 -410.40447 9.0303506e-09 1.9858759e-09 8.3976031e-09 1.6707573e-08 -410.40447 0 Loop time of 0.8875 on 1 procs for 713 steps with 116 atoms 77.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.404425637 -410.404468399 -410.404468399 Force two-norm initial, final = 0.100011 2.34464e-11 Force max component initial, final = 0.0824216 1.42935e-11 Final line search alpha, max atom move = 1 1.42935e-11 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78993 | 0.78993 | 0.78993 | 0.0 | 89.01 Neigh | 0.0063782 | 0.0063782 | 0.0063782 | 0.0 | 0.72 Comm | 0.019472 | 0.019472 | 0.019472 | 0.0 | 2.19 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00069332 | 0.00069332 | 0.00069332 | 0.0 | 0.08 Other | | 0.07089 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42229 -410.40602 -410.40602 -17.897933 29.557748 -31.968456 -51.283092 -410.40602 0 42300 -410.40605 -410.40605 -0.48479187 1.0474331 -4.420545 1.9187362 -410.40605 0 42400 -410.40605 -410.40605 1.0786513 1.3529103 1.0199577 0.86308597 -410.40605 0 42500 -410.40605 -410.40605 -0.32627756 -0.93026375 0.12570257 -0.1742715 -410.40605 0 42600 -410.40605 -410.40605 -0.067817492 -0.04001922 -0.05255077 -0.11088249 -410.40605 0 42700 -410.40605 -410.40605 -1.1933587e-05 -1.071036e-05 -1.1945882e-05 -1.3144519e-05 -410.40605 0 42776 -410.40605 -410.40605 6.0044934e-08 1.9361601e-07 1.664638e-07 -1.7994501e-07 -410.40605 0 Loop time of 0.711918 on 1 procs for 547 steps with 116 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.406024504 -410.406052538 -410.406052538 Force two-norm initial, final = 0.0599275 5.64868e-10 Force max component initial, final = 0.0438753 1.65641e-10 Final line search alpha, max atom move = 1 1.65641e-10 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63552 | 0.63552 | 0.63552 | 0.0 | 89.27 Neigh | 0.0035419 | 0.0035419 | 0.0035419 | 0.0 | 0.50 Comm | 0.014694 | 0.014694 | 0.014694 | 0.0 | 2.06 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00051188 | 0.00051188 | 0.00051188 | 0.0 | 0.07 Other | | 0.05756 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4279 ave 4279 max 4279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42776 -410.41812 -410.41812 -142.0185 -42.368539 -131.27004 -252.41692 -410.41812 0 42800 -410.41836 -410.41836 5.3840085 4.7481717 3.753336 7.6505177 -410.41836 0 42900 -410.4184 -410.4184 -1.7520853 -4.5100007 1.1485548 -1.8948101 -410.4184 0 43000 -410.4184 -410.4184 -0.91819688 -0.70439176 1.1522652 -3.2024641 -410.4184 0 43100 -410.4184 -410.4184 -0.26552293 0.048745904 0.43895181 -1.2842665 -410.4184 0 43200 -410.4184 -410.4184 -0.002548613 0.00114575 -0.017239935 0.0084483456 -410.4184 0 43284 -410.4184 -410.4184 -0.0031583843 -0.0024834479 -0.0043842731 -0.0026074318 -410.4184 0 Loop time of 0.565469 on 1 procs for 508 steps with 116 atoms 88.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.418122284 -410.418399152 -410.418399152 Force two-norm initial, final = 0.252937 5.0208e-06 Force max component initial, final = 0.215952 3.7505e-06 Final line search alpha, max atom move = 1 3.7505e-06 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47972 | 0.47972 | 0.47972 | 0.0 | 84.84 Neigh | 0.019013 | 0.019013 | 0.019013 | 0.0 | 3.36 Comm | 0.01477 | 0.01477 | 0.01477 | 0.0 | 2.61 Output | 8.75e-05 | 8.75e-05 | 8.75e-05 | 0.0 | 0.02 Modify | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 0.08 Other | | 0.05141 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4280 ave 4280 max 4280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 42 Dangerous builds = 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 : 43284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43284 -410.4414 -410.4414 -111.94139 125.88803 -174.46437 -287.24783 -410.4414 0 43300 -410.44174 -410.44174 -2.4083764 20.438211 -39.332934 11.669594 -410.44174 0 43400 -410.44179 -410.44179 5.9139064 4.0347432 7.9575121 5.7494641 -410.44179 0 43500 -410.44179 -410.44179 0.41070618 0.17308416 0.15769298 0.9013414 -410.44179 0 43600 -410.44179 -410.44179 0.062717189 0.10819369 0.19582202 -0.11586415 -410.44179 0 43700 -410.44179 -410.44179 -0.02318943 -0.30015206 0.26547576 -0.034892 -410.44179 0 43800 -410.44179 -410.44179 -4.1677588e-05 -0.00010859617 -0.00010181037 8.5373775e-05 -410.44179 0 43827 -410.44179 -410.44179 0.0013217097 0.0013838016 0.0012106458 0.0013706817 -410.44179 0 Loop time of 0.67336 on 1 procs for 543 steps with 116 atoms 76.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.44139743 -410.441793084 -410.441793084 Force two-norm initial, final = 0.315833 1.9658e-06 Force max component initial, final = 0.245723 1.18352e-06 Final line search alpha, max atom move = 1 1.18352e-06 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58793 | 0.58793 | 0.58793 | 0.0 | 87.31 Neigh | 0.021605 | 0.021605 | 0.021605 | 0.0 | 3.21 Comm | 0.014839 | 0.014839 | 0.014839 | 0.0 | 2.20 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.0034633 | 0.0034633 | 0.0034633 | 0.0 | 0.51 Other | | 0.04542 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4289 ave 4289 max 4289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 40 Dangerous builds = 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 : 43827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43827 -410.47131 -410.47131 -87.11286 239.58181 -211.58424 -289.33615 -410.47131 0 43900 -410.47182 -410.47182 -2.6890536 -7.087938 -7.5563597 6.5771369 -410.47182 0 44000 -410.47183 -410.47183 3.1934726 5.8643328 0.6622635 3.0538216 -410.47183 0 44100 -410.47183 -410.47183 0.13821459 0.68856014 -0.71595983 0.44204346 -410.47183 0 44200 -410.47183 -410.47183 -0.0032605072 0.0096271853 0.011518045 -0.030926752 -410.47183 0 44300 -410.47183 -410.47183 -0.0011476608 0.012140902 -0.0056013629 -0.0099825213 -410.47183 0 44307 -410.47183 -410.47183 -0.0016061868 -0.02790842 0.0098642467 0.013225613 -410.47183 0 Loop time of 0.561138 on 1 procs for 480 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.471313567 -410.471832915 -410.471832915 Force two-norm initial, final = 0.379008 2.78166e-05 Force max component initial, final = 0.247488 2.38654e-05 Final line search alpha, max atom move = 1 2.38654e-05 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.447 | 0.447 | 0.447 | 0.0 | 79.66 Neigh | 0.055812 | 0.055812 | 0.055812 | 0.0 | 9.95 Comm | 0.014872 | 0.014872 | 0.014872 | 0.0 | 2.65 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00049567 | 0.00049567 | 0.00049567 | 0.0 | 0.09 Other | | 0.04285 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4283 ave 4283 max 4283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44307 -410.50441 -410.50441 -105.10234 302.60946 -274.1 -343.81647 -410.50441 0 44400 -410.50516 -410.50516 13.223956 3.87212 20.01128 15.788469 -410.50516 0 44500 -410.50517 -410.50517 -0.28137712 0.3138542 -0.17460738 -0.98337817 -410.50517 0 44600 -410.50517 -410.50517 0.025624771 0.020833397 0.031673549 0.024367366 -410.50517 0 44631 -410.50517 -410.50517 -0.0059375189 0.012161196 -0.026540173 -0.0034335797 -410.50517 0 Loop time of 0.360229 on 1 procs for 324 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.504410243 -410.505165685 -410.505165685 Force two-norm initial, final = 0.467149 2.54285e-05 Force max component initial, final = 0.294067 2.27012e-05 Final line search alpha, max atom move = 1 2.27012e-05 Iterations, force evaluations = 324 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2858 | 0.2858 | 0.2858 | 0.0 | 79.34 Neigh | 0.033516 | 0.033516 | 0.033516 | 0.0 | 9.30 Comm | 0.011406 | 0.011406 | 0.011406 | 0.0 | 3.17 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.00030947 | 0.00030947 | 0.00030947 | 0.0 | 0.09 Other | | 0.02915 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4300 ave 4300 max 4300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 Neighbor list builds = 67 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44631 -410.53661 -410.53661 -108.31598 357.40605 -331.96641 -350.38757 -410.53661 0 44700 -410.53735 -410.53735 -22.924336 -15.932424 -33.507483 -19.333102 -410.53735 0 44800 -410.53739 -410.53739 -0.54821447 1.2036902 -0.18756014 -2.6607734 -410.53739 0 44900 -410.53739 -410.53739 -0.53564838 -0.87739109 -0.33566517 -0.39388888 -410.53739 0 45000 -410.53739 -410.53739 -0.0015086436 0.0034150165 -0.009739044 0.0017980967 -410.53739 0 45074 -410.53739 -410.53739 -1.9322529e-05 0.00026505119 -0.0003213859 -1.6328849e-06 -410.53739 0 Loop time of 0.623115 on 1 procs for 443 steps with 116 atoms 74.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.536605216 -410.537391587 -410.537391587 Force two-norm initial, final = 0.522928 3.6539e-07 Force max component initial, final = 0.305657 2.74885e-07 Final line search alpha, max atom move = 1 2.74885e-07 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.538 | 0.538 | 0.538 | 0.0 | 86.34 Neigh | 0.025413 | 0.025413 | 0.025413 | 0.0 | 4.08 Comm | 0.014158 | 0.014158 | 0.014158 | 0.0 | 2.27 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 0.07 Other | | 0.04503 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4285 ave 4285 max 4285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45074 -410.56291 -410.56291 -153.29997 336.53313 -371.98571 -424.44731 -410.56291 0 45100 -410.56364 -410.56364 -7.7073956 -9.0775128 0.44100915 -14.485683 -410.56364 0 45200 -410.56374 -410.56374 2.5514779 1.8183212 3.691575 2.1445375 -410.56374 0 45300 -410.56375 -410.56375 -3.4735241 -8.2525257 -2.1961327 0.028086154 -410.56375 0 45400 -410.56375 -410.56375 -0.83089205 -0.48511626 -1.904912 -0.10264792 -410.56375 0 45500 -410.56375 -410.56375 -0.032441441 0.14813814 -0.41497586 0.1695134 -410.56375 0 45600 -410.56375 -410.56375 0.26840377 0.26647819 0.26751428 0.27121883 -410.56375 0 45700 -410.56375 -410.56375 -0.014945626 -0.017317904 -0.0012936548 -0.02622532 -410.56375 0 45800 -410.56375 -410.56375 2.8171771e-05 -5.4462156e-05 0.00019121429 -5.2236821e-05 -410.56375 0 45900 -410.56375 -410.56375 5.2299341e-06 1.2237197e-05 -3.828844e-06 7.2814493e-06 -410.56375 0 46000 -410.56375 -410.56375 1.8075663e-09 -1.395154e-08 -6.3534984e-09 2.5727737e-08 -410.56375 0 46018 -410.56375 -410.56375 -6.6429075e-09 -3.03936e-08 -9.0158385e-09 1.9480716e-08 -410.56375 0 Loop time of 1.0705 on 1 procs for 944 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.562910166 -410.563748257 -410.563748257 Force two-norm initial, final = 0.569407 3.39923e-11 Force max component initial, final = 0.362954 2.59785e-11 Final line search alpha, max atom move = 1 2.59785e-11 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92942 | 0.92942 | 0.92942 | 0.0 | 86.82 Neigh | 0.024092 | 0.024092 | 0.024092 | 0.0 | 2.25 Comm | 0.027081 | 0.027081 | 0.027081 | 0.0 | 2.53 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.00085735 | 0.00085735 | 0.00085735 | 0.0 | 0.08 Other | | 0.08886 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4279 ave 4279 max 4279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19450 ave 19450 max 19450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19450 Ave neighs/atom = 167.672 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 : 46018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46018 -410.57787 -410.57787 -110.8397 349.63856 -389.99932 -292.15834 -410.57787 0 46100 -410.57837 -410.57837 -22.02424 -10.243563 10.170601 -65.999757 -410.57837 0 46200 -410.5784 -410.5784 -1.382907 -4.4496801 -1.4711769 1.7721359 -410.5784 0 46300 -410.5784 -410.5784 0.49164599 -0.015086437 1.0793296 0.41069484 -410.5784 0 46400 -410.5784 -410.5784 -0.065229478 -0.12245612 0.017148495 -0.09038081 -410.5784 0 46500 -410.5784 -410.5784 0.0012366013 -0.041470754 0.067751047 -0.022570489 -410.5784 0 46600 -410.5784 -410.5784 0.00042394708 -0.0035470327 0.00052068194 0.004298192 -410.5784 0 46700 -410.5784 -410.5784 -2.5451934e-05 0.00012095279 -0.0001471276 -5.0180996e-05 -410.5784 0 46800 -410.5784 -410.5784 1.6673147e-08 2.0140857e-08 2.604959e-08 3.8289932e-09 -410.5784 0 46884 -410.5784 -410.5784 -3.1034325e-10 -5.4720518e-09 3.2339987e-09 1.3070234e-09 -410.5784 0 Loop time of 1.8538 on 1 procs for 866 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.577868673 -410.578401034 -410.578401034 Force two-norm initial, final = 0.516393 5.67733e-12 Force max component initial, final = 0.333458 4.67666e-12 Final line search alpha, max atom move = 1 4.67666e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6095 | 1.6095 | 1.6095 | 0.0 | 86.82 Neigh | 0.047891 | 0.047891 | 0.047891 | 0.0 | 2.58 Comm | 0.05209 | 0.05209 | 0.05209 | 0.0 | 2.81 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.00094938 | 0.00094938 | 0.00094938 | 0.0 | 0.05 Other | | 0.1432 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4287 ave 4287 max 4287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 46884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46884 -410.57419 -410.57419 50.884883 404.642 -377.67395 125.6866 -410.57419 0 46900 -410.57437 -410.57437 -29.526235 -67.273929 6.2117247 -27.516501 -410.57437 0 47000 -410.5744 -410.5744 -0.41865323 5.0763339 -0.52444206 -5.8078515 -410.5744 0 47100 -410.5744 -410.5744 -0.1335847 -0.82225236 -0.20532076 0.62681902 -410.5744 0 47200 -410.5744 -410.5744 0.29182344 0.66942472 0.41238929 -0.2063437 -410.5744 0 47300 -410.5744 -410.5744 0.0024430362 -0.01940431 0.13766571 -0.11093229 -410.5744 0 47400 -410.5744 -410.5744 -1.5618348e-05 -9.4438625e-05 0.00015362588 -0.0001060423 -410.5744 0 47500 -410.5744 -410.5744 -3.7640286e-07 1.4750859e-07 -5.9314466e-06 4.6547294e-06 -410.5744 0 47600 -410.5744 -410.5744 -2.1166856e-07 -2.8519249e-07 -1.3147221e-07 -2.1834098e-07 -410.5744 0 47700 -410.5744 -410.5744 -1.7069789e-08 -5.0882633e-08 3.8771993e-08 -3.9098728e-08 -410.5744 0 47800 -410.5744 -410.5744 1.3510758e-08 2.5114402e-08 1.4497595e-08 9.2027642e-10 -410.5744 0 47836 -410.5744 -410.5744 -3.4154189e-09 -5.8649904e-10 -5.0123439e-09 -4.6474136e-09 -410.5744 0 Loop time of 2.0021 on 1 procs for 952 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.574186353 -410.574398753 -410.574398753 Force two-norm initial, final = 0.486234 6.07389e-12 Force max component initial, final = 0.345944 4.28689e-12 Final line search alpha, max atom move = 1 4.28689e-12 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.707 | 1.707 | 1.707 | 0.0 | 85.26 Neigh | 0.026324 | 0.026324 | 0.026324 | 0.0 | 1.31 Comm | 0.09596 | 0.09596 | 0.09596 | 0.0 | 4.79 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.013289 | 0.013289 | 0.013289 | 0.0 | 0.66 Other | | 0.1593 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 47836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47836 -410.54693 -410.54693 152.89744 374.84484 -347.28447 431.13196 -410.54693 0 47900 -410.54774 -410.54774 -4.0616986 -6.9363126 0.46574485 -5.7145281 -410.54774 0 48000 -410.54776 -410.54776 -0.22331447 0.5604788 -0.34615623 -0.88426598 -410.54776 0 48100 -410.54776 -410.54776 -0.51660647 0.3300059 -1.3394163 -0.54040902 -410.54776 0 48200 -410.54776 -410.54776 -0.13181541 -0.53165292 0.19583307 -0.059626373 -410.54776 0 48300 -410.54776 -410.54776 0.5152943 0.45050344 0.64719661 0.44818286 -410.54776 0 48400 -410.54776 -410.54776 0.0026100123 -0.0080053948 -0.013904471 0.029739903 -410.54776 0 48500 -410.54776 -410.54776 -0.0039225901 0.045154234 0.01515212 -0.072074124 -410.54776 0 48600 -410.54776 -410.54776 0.0078600597 -0.00041103184 0.0065732994 0.017417912 -410.54776 0 48700 -410.54776 -410.54776 -2.7060018e-06 -2.324561e-06 -2.9480715e-06 -2.8453728e-06 -410.54776 0 48759 -410.54776 -410.54776 -1.0369304e-06 1.2588026e-07 -2.7784362e-06 -4.5823543e-07 -410.54776 0 Loop time of 1.92074 on 1 procs for 923 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.546926269 -410.547758639 -410.547758639 Force two-norm initial, final = 0.579731 2.42219e-09 Force max component initial, final = 0.368606 2.37658e-09 Final line search alpha, max atom move = 1 2.37658e-09 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6415 | 1.6415 | 1.6415 | 0.0 | 85.46 Neigh | 0.021317 | 0.021317 | 0.021317 | 0.0 | 1.11 Comm | 0.052603 | 0.052603 | 0.052603 | 0.0 | 2.74 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.01 Modify | 0.0010154 | 0.0010154 | 0.0010154 | 0.0 | 0.05 Other | | 0.2041 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4277 ave 4277 max 4277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 48759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48759 -410.49528 -410.49528 199.40789 278.75707 -317.27306 636.73966 -410.49528 0 48800 -410.49718 -410.49718 -69.401219 -40.169936 -53.706888 -114.32683 -410.49718 0 48900 -410.49725 -410.49725 -3.68916 -11.245851 0.49501158 -0.31664073 -410.49725 0 49000 -410.49725 -410.49725 -0.70600472 -0.42133957 -0.93855252 -0.75812208 -410.49725 0 49100 -410.49725 -410.49725 -6.0842203e-05 0.12284383 -0.077335075 -0.045691281 -410.49725 0 49200 -410.49725 -410.49725 0.0003461979 0.00019939637 0.00051389811 0.00032529922 -410.49725 0 49300 -410.49725 -410.49725 1.3675152e-05 1.6663614e-05 9.9076546e-06 1.4454189e-05 -410.49725 0 49400 -410.49725 -410.49725 2.399085e-08 2.0900257e-08 3.6093332e-08 1.497896e-08 -410.49725 0 49500 -410.49725 -410.49725 -1.7202804e-09 -1.0063674e-08 -5.2631819e-09 1.0166015e-08 -410.49725 0 49597 -410.49725 -410.49725 -4.0623865e-09 -8.0919666e-09 -3.8310949e-09 -2.6409819e-10 -410.49725 0 Loop time of 1.76312 on 1 procs for 838 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.495280581 -410.497250061 -410.497250061 Force two-norm initial, final = 0.674048 8.05476e-12 Force max component initial, final = 0.544459 6.91968e-12 Final line search alpha, max atom move = 1 6.91968e-12 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5251 | 1.5251 | 1.5251 | 0.0 | 86.50 Neigh | 0.050364 | 0.050364 | 0.050364 | 0.0 | 2.86 Comm | 0.059995 | 0.059995 | 0.059995 | 0.0 | 3.40 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.01 Modify | 0.00091648 | 0.00091648 | 0.00091648 | 0.0 | 0.05 Other | | 0.1265 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4276 ave 4276 max 4276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 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 : 49597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49597 -410.42031 -410.42031 242.17911 152.19961 -259.07287 833.41058 -410.42031 0 49600 -410.4209 -410.4209 428.70939 -35.804753 322.11482 999.81809 -410.4209 0 49700 -410.42389 -410.42389 3.5144476 15.415849 -13.93402 9.0615139 -410.42389 0 49800 -410.42391 -410.42391 -0.64946462 1.6516854 -3.6046775 0.0045982441 -410.42391 0 49900 -410.42391 -410.42391 0.12637556 0.10739628 0.10327103 0.16845936 -410.42391 0 50000 -410.42391 -410.42391 0.00044038844 0.0012283894 2.372227e-05 6.9053608e-05 -410.42391 0 50069 -410.42391 -410.42391 -0.00045448553 -0.00042821129 -0.00053654398 -0.00039870132 -410.42391 0 Loop time of 1.03732 on 1 procs for 472 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.420311755 -410.423911056 -410.423911056 Force two-norm initial, final = 0.792927 6.84644e-07 Force max component initial, final = 0.712748 4.59051e-07 Final line search alpha, max atom move = 1 4.59051e-07 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86794 | 0.86794 | 0.86794 | 0.0 | 83.67 Neigh | 0.094374 | 0.094374 | 0.094374 | 0.0 | 9.10 Comm | 0.016323 | 0.016323 | 0.016323 | 0.0 | 1.57 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00054121 | 0.00054121 | 0.00054121 | 0.0 | 0.05 Other | | 0.05804 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4275 ave 4275 max 4275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 70 Dangerous builds = 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 : 50069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50069 -410.32706 -410.32706 290.81579 56.973596 -211.48383 1026.9576 -410.32706 0 50100 -410.33189 -410.33189 -70.773713 -56.85134 -30.111769 -125.35803 -410.33189 0 50200 -410.3323 -410.3323 -2.1796477 -0.84207424 -3.2973609 -2.3995079 -410.3323 0 50300 -410.33231 -410.33231 0.12657722 0.38964257 -0.27687136 0.26696044 -410.33231 0 50400 -410.33231 -410.33231 -0.062785776 -0.092848125 -0.10877242 0.013263214 -410.33231 0 50500 -410.33231 -410.33231 -3.1800924e-06 -0.00039527045 0.00033936191 4.636826e-05 -410.33231 0 50600 -410.33231 -410.33231 -1.979291e-06 -1.0197371e-05 -4.139481e-06 8.3989795e-06 -410.33231 0 50700 -410.33231 -410.33231 -1.3846218e-08 -1.0937298e-08 -1.8348967e-08 -1.225239e-08 -410.33231 0 50756 -410.33231 -410.33231 -3.8015882e-09 1.4630466e-08 -6.8066483e-09 -1.9228582e-08 -410.33231 0 Loop time of 1.48164 on 1 procs for 687 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.327063928 -410.332309067 -410.332309067 Force two-norm initial, final = 0.944436 2.22809e-11 Force max component initial, final = 0.878459 1.64438e-11 Final line search alpha, max atom move = 1 1.64438e-11 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2001 | 1.2001 | 1.2001 | 0.0 | 81.00 Neigh | 0.088779 | 0.088779 | 0.088779 | 0.0 | 5.99 Comm | 0.049677 | 0.049677 | 0.049677 | 0.0 | 3.35 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00076485 | 0.00076485 | 0.00076485 | 0.0 | 0.05 Other | | 0.1422 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4266 ave 4266 max 4266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 64 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50756 -410.22267 -410.22267 340.71481 -28.753069 -151.34184 1202.2394 -410.22267 0 50800 -410.22935 -410.22935 6.8198015 23.744946 15.631992 -18.917533 -410.22935 0 50900 -410.22961 -410.22961 -6.2091451 -2.3179457 -3.4952405 -12.814249 -410.22961 0 51000 -410.22962 -410.22962 0.48877156 -0.023697815 0.11648807 1.3735244 -410.22962 0 51100 -410.22962 -410.22962 0.21718433 0.53965699 -0.1472032 0.2590992 -410.22962 0 51200 -410.22962 -410.22962 0.03670399 0.16279701 0.11799533 -0.17068037 -410.22962 0 51300 -410.22962 -410.22962 0.0044844082 0.010348789 0.010317054 -0.0072126186 -410.22962 0 51400 -410.22962 -410.22962 0.0010151666 0.0013398672 0.0014114708 0.00029416187 -410.22962 0 51500 -410.22962 -410.22962 -0.00033122926 -0.00048320761 -0.00020215606 -0.00030832412 -410.22962 0 51600 -410.22962 -410.22962 1.9608394e-08 3.7496721e-08 3.4369572e-08 -1.3041111e-08 -410.22962 0 51700 -410.22962 -410.22962 6.6078036e-09 1.2156328e-08 3.8890867e-09 3.7779958e-09 -410.22962 0 51721 -410.22962 -410.22962 1.0386619e-12 -1.387149e-09 -4.3374603e-10 1.824011e-09 -410.22962 0 Loop time of 1.70939 on 1 procs for 965 steps with 116 atoms 58.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.222670331 -410.229617823 -410.229617823 Force two-norm initial, final = 1.08895 2.79953e-12 Force max component initial, final = 1.02866 1.56023e-12 Final line search alpha, max atom move = 1 1.56023e-12 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4353 | 1.4353 | 1.4353 | 0.0 | 83.97 Neigh | 0.081621 | 0.081621 | 0.081621 | 0.0 | 4.77 Comm | 0.061146 | 0.061146 | 0.061146 | 0.0 | 3.58 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.01 Modify | 0.00099254 | 0.00099254 | 0.00099254 | 0.0 | 0.06 Other | | 0.1301 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4265 ave 4265 max 4265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 92 Dangerous builds = 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 : 51721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51721 -410.11497 -410.11497 355.88867 -88.144296 -107.5385 1263.3488 -410.11497 0 51800 -410.1221 -410.1221 -16.749023 -23.310799 28.536668 -55.472939 -410.1221 0 51900 -410.12224 -410.12224 -1.0582684 -0.45104306 -2.1107923 -0.61296987 -410.12224 0 52000 -410.12224 -410.12224 -0.55286073 -0.16518454 -1.2491463 -0.24425134 -410.12224 0 52100 -410.12224 -410.12224 -0.29943039 -2.8120041 -0.59347997 2.5071929 -410.12224 0 52200 -410.12224 -410.12224 0.13942354 0.36940276 0.17986555 -0.13099768 -410.12224 0 52300 -410.12224 -410.12224 -0.13689406 -0.19913169 -0.17786818 -0.0336823 -410.12224 0 52400 -410.12224 -410.12224 0.0058224993 0.0039912321 0.0068669473 0.0066093185 -410.12224 0 52414 -410.12224 -410.12224 0.0072814253 0.0080059762 0.012263837 0.0015744623 -410.12224 0 Loop time of 1.35207 on 1 procs for 693 steps with 116 atoms 51.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.114970754 -410.122242523 -410.122242523 Force two-norm initial, final = 1.1425 1.28753e-05 Force max component initial, final = 1.08128 1.05001e-05 Final line search alpha, max atom move = 1 1.05001e-05 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1658 | 1.1658 | 1.1658 | 0.0 | 86.22 Neigh | 0.045072 | 0.045072 | 0.045072 | 0.0 | 3.33 Comm | 0.033078 | 0.033078 | 0.033078 | 0.0 | 2.45 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 0.05 Other | | 0.1073 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 75 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52414 -410.00967 -410.00967 400.54803 -73.885763 -36.652521 1312.1824 -410.00967 0 52500 -410.01716 -410.01716 -8.8236452 -3.4330069 -17.212377 -5.8255517 -410.01716 0 52600 -410.0172 -410.0172 -7.875329 -9.5428385 -15.436328 1.3531797 -410.0172 0 52700 -410.0172 -410.0172 -0.22193404 0.17120437 -0.33753073 -0.49947576 -410.0172 0 52771 -410.0172 -410.0172 0.0072168154 0.086818835 0.0040279096 -0.069196299 -410.0172 0 Loop time of 0.436516 on 1 procs for 357 steps with 116 atoms 85.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.009666696 -410.017204996 -410.017204996 Force two-norm initial, final = 1.1805 9.87792e-05 Force max component initial, final = 1.12343 7.43707e-05 Final line search alpha, max atom move = 1 7.43707e-05 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32169 | 0.32169 | 0.32169 | 0.0 | 73.69 Neigh | 0.045229 | 0.045229 | 0.045229 | 0.0 | 10.36 Comm | 0.028979 | 0.028979 | 0.028979 | 0.0 | 6.64 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.01 Modify | 0.00032735 | 0.00032735 | 0.00032735 | 0.0 | 0.07 Other | | 0.04024 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 90 Dangerous builds = 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 : 52771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52771 -409.91211 -409.91211 358.90245 -143.47579 -30.8668 1251.0499 -409.91211 0 52800 -409.91837 -409.91837 260.50098 242.20333 379.57978 159.71982 -409.91837 0 52900 -409.91883 -409.91883 1.2912595 1.9603921 0.68833491 1.2250515 -409.91883 0 53000 -409.91883 -409.91883 -0.82720677 -1.10689 -0.22923208 -1.1454982 -409.91883 0 53100 -409.91883 -409.91883 -0.20884542 -0.18463197 -0.24963492 -0.19226937 -409.91883 0 53200 -409.91883 -409.91883 -0.34460498 -0.28282631 -0.31035989 -0.44062874 -409.91883 0 53300 -409.91883 -409.91883 0.00081640007 0.001040892 0.00053640463 0.00087190358 -409.91883 0 53339 -409.91883 -409.91883 0.0015624516 0.0018559791 0.0014259192 0.0014054565 -409.91883 0 Loop time of 0.819239 on 1 procs for 568 steps with 116 atoms 69.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.912108154 -409.918832538 -409.918832538 Force two-norm initial, final = 1.12929 2.34469e-06 Force max component initial, final = 1.07147 1.59041e-06 Final line search alpha, max atom move = 1 1.59041e-06 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67888 | 0.67888 | 0.67888 | 0.0 | 82.87 Neigh | 0.043996 | 0.043996 | 0.043996 | 0.0 | 5.37 Comm | 0.029927 | 0.029927 | 0.029927 | 0.0 | 3.65 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.01 Modify | 0.00052595 | 0.00052595 | 0.00052595 | 0.0 | 0.06 Other | | 0.0658 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4279 ave 4279 max 4279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53339 -409.82316 -409.82316 311.51443 -187.66373 -25.835044 1148.0421 -409.82316 0 53400 -409.82861 -409.82861 -24.019928 -12.772651 -38.184786 -21.102347 -409.82861 0 53500 -409.82872 -409.82872 11.327428 6.9358181 15.422358 11.624107 -409.82872 0 53600 -409.82872 -409.82872 0.91071409 0.9995572 0.98250728 0.75007779 -409.82872 0 53700 -409.82872 -409.82872 0.18338038 0.21740977 -0.36605227 0.69878365 -409.82872 0 53800 -409.82872 -409.82872 0.00019833431 -0.00084226034 -0.00050539705 0.0019426603 -409.82872 0 53900 -409.82872 -409.82872 0.0001100344 0.00045860727 -0.00029286079 0.00016435672 -409.82872 0 54000 -409.82872 -409.82872 -6.4930788e-07 -6.7840976e-07 -5.5053014e-07 -7.1898373e-07 -409.82872 0 54100 -409.82872 -409.82872 1.4102722e-07 1.4526146e-07 1.5927475e-07 1.1854545e-07 -409.82872 0 54200 -409.82872 -409.82872 -1.7955955e-11 -3.3725679e-09 1.8715122e-09 1.4471878e-09 -409.82872 0 54221 -409.82872 -409.82872 -2.5651797e-09 -1.2912458e-09 -1.1730299e-09 -5.2312632e-09 -409.82872 0 Loop time of 0.935316 on 1 procs for 882 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.823157008 -409.828719613 -409.828719613 Force two-norm initial, final = 1.0416 5.00312e-12 Force max component initial, final = 0.983574 4.48109e-12 Final line search alpha, max atom move = 1 4.48109e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76379 | 0.76379 | 0.76379 | 0.0 | 81.66 Neigh | 0.045797 | 0.045797 | 0.045797 | 0.0 | 4.90 Comm | 0.025046 | 0.025046 | 0.025046 | 0.0 | 2.68 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.02 Modify | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.08 Other | | 0.09974 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4280 ave 4280 max 4280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 70 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54221 -409.74455 -409.74455 279.17565 -178.44983 -9.9389671 1025.9157 -409.74455 0 54300 -409.74889 -409.74889 31.679131 25.612151 54.922077 14.503165 -409.74889 0 54400 -409.74895 -409.74895 -1.8134976 -7.6223054 -4.1063029 6.2881154 -409.74895 0 54500 -409.74895 -409.74895 -0.059333203 2.1375085 -2.2576254 -0.057882715 -409.74895 0 54600 -409.74895 -409.74895 -0.51773865 -1.0704323 -0.42410078 -0.05868291 -409.74895 0 54700 -409.74895 -409.74895 -0.59577677 -1.0967672 -0.58670862 -0.10385448 -409.74895 0 54800 -409.74895 -409.74895 -0.24030361 -0.61171633 -0.02490251 -0.084291991 -409.74895 0 54900 -409.74895 -409.74895 -0.086394823 -0.12095105 -0.096210249 -0.042023174 -409.74895 0 55000 -409.74895 -409.74895 -0.10460054 -0.1702871 -0.14014056 -0.0033739762 -409.74895 0 55100 -409.74895 -409.74895 -0.00051846546 -0.00072036079 -0.00031216023 -0.00052287537 -409.74895 0 55200 -409.74895 -409.74895 -9.8873514e-07 -3.9797878e-06 6.3171055e-06 -5.3035231e-06 -409.74895 0 55252 -409.74895 -409.74895 -1.6182661e-06 -1.3037433e-05 -1.0844625e-06 9.2670972e-06 -409.74895 0 Loop time of 1.62829 on 1 procs for 1031 steps with 116 atoms 62.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.744549948 -409.748952865 -409.748952865 Force two-norm initial, final = 0.931483 1.38239e-08 Force max component initial, final = 0.879212 1.11781e-08 Final line search alpha, max atom move = 1 1.11781e-08 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3636 | 1.3636 | 1.3636 | 0.0 | 83.75 Neigh | 0.084731 | 0.084731 | 0.084731 | 0.0 | 5.20 Comm | 0.058942 | 0.058942 | 0.058942 | 0.0 | 3.62 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.01 Modify | 0.00098443 | 0.00098443 | 0.00098443 | 0.0 | 0.06 Other | | 0.1198 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4274 ave 4274 max 4274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 118 Dangerous builds = 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 : 55252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55252 -409.67763 -409.67763 241.83337 -157.36502 1.4651098 881.40002 -409.67763 0 55300 -409.68079 -409.68079 -11.188427 -63.150759 11.851031 17.734448 -409.68079 0 55400 -409.68087 -409.68087 -1.3582183 0.63682689 -1.2905236 -3.4209581 -409.68087 0 55500 -409.68087 -409.68087 -0.33746447 -0.31457485 -0.3809389 -0.31687966 -409.68087 0 55600 -409.68087 -409.68087 -0.0016203127 -0.012727191 0.0074309171 0.00043533584 -409.68087 0 55643 -409.68087 -409.68087 -0.0030066361 0.00100818 -0.00048245402 -0.0095456342 -409.68087 0 Loop time of 0.79213 on 1 procs for 391 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.67763018 -409.680872214 -409.680872214 Force two-norm initial, final = 0.800399 8.84929e-06 Force max component initial, final = 0.755576 8.18212e-06 Final line search alpha, max atom move = 1 8.18212e-06 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69081 | 0.69081 | 0.69081 | 0.0 | 87.21 Neigh | 0.027145 | 0.027145 | 0.027145 | 0.0 | 3.43 Comm | 0.024612 | 0.024612 | 0.024612 | 0.0 | 3.11 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00036716 | 0.00036716 | 0.00036716 | 0.0 | 0.05 Other | | 0.04911 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4275 ave 4275 max 4275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19508 ave 19508 max 19508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19508 Ave neighs/atom = 168.172 Neighbor list builds = 63 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55643 -409.62301 -409.62301 199.23876 -129.19415 8.0996559 718.81077 -409.62301 0 55700 -409.62514 -409.62514 -7.5989104 8.9562378 -15.821751 -15.931218 -409.62514 0 55800 -409.62519 -409.62519 0.18508966 -0.063245507 -0.093784099 0.7122986 -409.62519 0 55900 -409.62519 -409.62519 0.20209573 0.15945218 0.27754964 0.16928538 -409.62519 0 56000 -409.62519 -409.62519 0.53675571 0.95407905 0.5458509 0.11033719 -409.62519 0 56100 -409.62519 -409.62519 -0.00065571094 0.00014294444 -0.0002527391 -0.0018573382 -409.62519 0 56200 -409.62519 -409.62519 -5.4677801e-06 4.8439241e-05 -7.036236e-05 5.5197792e-06 -409.62519 0 56298 -409.62519 -409.62519 -3.8447315e-07 -3.3279268e-07 -4.2080512e-07 -3.9982165e-07 -409.62519 0 Loop time of 1.35038 on 1 procs for 655 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.623013441 -409.625190214 -409.625190214 Force two-norm initial, final = 0.652669 7.75166e-10 Force max component initial, final = 0.616353 3.60891e-10 Final line search alpha, max atom move = 1 3.60891e-10 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1045 | 1.1045 | 1.1045 | 0.0 | 81.79 Neigh | 0.053654 | 0.053654 | 0.053654 | 0.0 | 3.97 Comm | 0.048215 | 0.048215 | 0.048215 | 0.0 | 3.57 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00067878 | 0.00067878 | 0.00067878 | 0.0 | 0.05 Other | | 0.1432 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4276 ave 4276 max 4276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19515 ave 19515 max 19515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19515 Ave neighs/atom = 168.233 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 : 56298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56298 -409.58117 -409.58117 177.08006 -87.539746 56.543561 562.23636 -409.58117 0 56300 -409.58126 -409.58126 1.5411898 42.837903 44.179914 -82.394248 -409.58126 0 56400 -409.58252 -409.58252 0.17927966 -0.53113428 4.588483 -3.5195098 -409.58252 0 56500 -409.58252 -409.58252 1.8612755 1.3900354 0.1674532 4.0263378 -409.58252 0 56600 -409.58253 -409.58253 -0.55742434 -0.83892116 -1.0616819 0.22833005 -409.58253 0 56700 -409.58253 -409.58253 0.00061046465 0.0040306331 -0.0062528863 0.0040536471 -409.58253 0 56800 -409.58253 -409.58253 -0.0040806093 -0.0041405886 -0.0048240493 -0.0032771901 -409.58253 0 56900 -409.58253 -409.58253 2.2002051e-06 7.1313716e-06 4.387987e-06 -4.9187435e-06 -409.58253 0 57000 -409.58253 -409.58253 -3.9492377e-07 1.078002e-07 -7.0737102e-07 -5.8520048e-07 -409.58253 0 57100 -409.58253 -409.58253 -2.8946513e-08 4.0430445e-08 -5.8414027e-08 -6.8855957e-08 -409.58253 0 57159 -409.58253 -409.58253 2.4692357e-08 3.5118546e-08 -1.401726e-08 5.2975786e-08 -409.58253 0 Loop time of 1.23729 on 1 procs for 861 steps with 116 atoms 73.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.581167932 -409.582525196 -409.582525196 Force two-norm initial, final = 0.510754 5.63926e-11 Force max component initial, final = 0.4822 4.54335e-11 Final line search alpha, max atom move = 1 4.54335e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0527 | 1.0527 | 1.0527 | 0.0 | 85.08 Neigh | 0.028109 | 0.028109 | 0.028109 | 0.0 | 2.27 Comm | 0.042177 | 0.042177 | 0.042177 | 0.0 | 3.41 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.02 Modify | 0.016593 | 0.016593 | 0.016593 | 0.0 | 1.34 Other | | 0.09753 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4285 ave 4285 max 4285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 57159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57159 -409.55266 -409.55266 114.72177 -57.239324 22.310107 379.09454 -409.55266 0 57200 -409.55324 -409.55324 -28.766542 -56.112907 -4.4370249 -25.749694 -409.55324 0 57300 -409.55328 -409.55328 0.80712476 5.7488812 -0.036373116 -3.2911338 -409.55328 0 57400 -409.55328 -409.55328 0.73550965 0.78473012 0.72168493 0.70011388 -409.55328 0 57500 -409.55328 -409.55328 0.20578552 0.36924332 0.12065461 0.12745862 -409.55328 0 57600 -409.55328 -409.55328 0.25218262 0.076781558 0.62564737 0.05411894 -409.55328 0 57700 -409.55328 -409.55328 0.010383876 0.0013051544 0.03792204 -0.0080755666 -409.55328 0 57800 -409.55328 -409.55328 0.00029772414 0.00039690144 0.00054432194 -4.8050958e-05 -409.55328 0 57900 -409.55328 -409.55328 9.1162272e-08 1.4509689e-06 -4.2878691e-06 3.1103871e-06 -409.55328 0 58000 -409.55328 -409.55328 -6.1854032e-09 -1.9902767e-08 5.233325e-09 -3.8867676e-09 -409.55328 0 58008 -409.55328 -409.55328 -6.6237e-09 -6.1033506e-09 -6.3725148e-09 -7.3952347e-09 -409.55328 0 Loop time of 1.4446 on 1 procs for 849 steps with 116 atoms 61.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.552662057 -409.553280206 -409.553280206 Force two-norm initial, final = 0.343308 1.20562e-11 Force max component initial, final = 0.325192 6.34357e-12 Final line search alpha, max atom move = 1 6.34357e-12 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.296 | 1.296 | 1.296 | 0.0 | 89.71 Neigh | 0.028833 | 0.028833 | 0.028833 | 0.0 | 2.00 Comm | 0.026564 | 0.026564 | 0.026564 | 0.0 | 1.84 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.01 Modify | 0.00087452 | 0.00087452 | 0.00087452 | 0.0 | 0.06 Other | | 0.09215 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4286 ave 4286 max 4286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 58 Dangerous builds = 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 : 58008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58008 -409.53745 -409.53745 131.3821 79.647351 64.073452 250.42549 -409.53745 0 58100 -409.53773 -409.53773 -4.9613029 -4.8615491 -4.6399909 -5.3823687 -409.53773 0 58200 -409.53773 -409.53773 -1.5207526 -1.290209 -0.62343751 -2.6486115 -409.53773 0 58300 -409.53773 -409.53773 -1.3643876 -1.6641275 -0.98175585 -1.4472794 -409.53773 0 58400 -409.53774 -409.53774 0.11634344 -0.1776673 0.53005 -0.0033523815 -409.53774 0 58500 -409.53774 -409.53774 -0.33347882 -0.30942812 -0.291851 -0.39915735 -409.53774 0 58600 -409.53774 -409.53774 0.054899325 0.057675327 0.058385427 0.048637221 -409.53774 0 58700 -409.53774 -409.53774 -0.0051837525 -0.0082046096 0.027559471 -0.034906119 -409.53774 0 58800 -409.53774 -409.53774 -2.1958704e-05 -0.0002070215 0.0002127073 -7.1561907e-05 -409.53774 0 58900 -409.53774 -409.53774 8.4959945e-09 3.1194058e-08 -3.2907188e-08 2.7201114e-08 -409.53774 0 58958 -409.53774 -409.53774 -1.1545773e-08 -1.9142407e-08 -1.5589801e-09 -1.3935932e-08 -409.53774 0 Loop time of 1.87944 on 1 procs for 950 steps with 116 atoms 52.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.537454084 -409.53773524 -409.53773524 Force two-norm initial, final = 0.240631 2.40416e-11 Force max component initial, final = 0.214845 1.64242e-11 Final line search alpha, max atom move = 1 1.64242e-11 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6132 | 1.6132 | 1.6132 | 0.0 | 85.83 Neigh | 0.053845 | 0.053845 | 0.053845 | 0.0 | 2.86 Comm | 0.073277 | 0.073277 | 0.073277 | 0.0 | 3.90 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.0010703 | 0.0010703 | 0.0010703 | 0.0 | 0.06 Other | | 0.1378 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4294 ave 4294 max 4294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 36 Dangerous builds = 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 : 58958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58958 -409.53628 -409.53628 14.357862 6.5344254 11.091364 25.447797 -409.53628 0 59000 -409.5363 -409.5363 -0.95554219 -1.0829151 -1.0228039 -0.76090758 -409.5363 0 59100 -409.5363 -409.5363 0.16901552 -0.98829725 0.24702263 1.2483212 -409.5363 0 59200 -409.5363 -409.5363 0.14562345 -0.1179067 0.48232018 0.072456852 -409.5363 0 59300 -409.5363 -409.5363 0.092806023 0.054552805 -0.2711918 0.49505706 -409.5363 0 59400 -409.5363 -409.5363 0.0014333225 0.0065961392 0.0049408392 -0.007237011 -409.5363 0 59500 -409.5363 -409.5363 3.7705522e-05 -0.00030424688 -0.00031325374 0.00073061719 -409.5363 0 59600 -409.5363 -409.5363 2.0342357e-05 3.2399238e-05 7.652624e-06 2.0975208e-05 -409.5363 0 59700 -409.5363 -409.5363 1.3366172e-07 -6.3276628e-08 6.5282789e-07 -1.8856611e-07 -409.5363 0 59800 -409.5363 -409.5363 2.5599111e-09 -5.7085199e-10 2.9993369e-09 5.2512484e-09 -409.5363 0 59839 -409.5363 -409.5363 5.7989247e-10 1.2108854e-09 6.1567159e-10 -8.6879549e-11 -409.5363 0 Loop time of 0.985335 on 1 procs for 881 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.536282753 -409.536298187 -409.536298187 Force two-norm initial, final = 0.0286832 1.93124e-12 Force max component initial, final = 0.021835 1.03899e-12 Final line search alpha, max atom move = 1 1.03899e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86541 | 0.86541 | 0.86541 | 0.0 | 87.83 Neigh | 0.004396 | 0.004396 | 0.004396 | 0.0 | 0.45 Comm | 0.025923 | 0.025923 | 0.025923 | 0.0 | 2.63 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.02 Modify | 0.00098872 | 0.00098872 | 0.00098872 | 0.0 | 0.10 Other | | 0.08842 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4285 ave 4285 max 4285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59839 -409.54804 -409.54804 -122.42935 -89.381511 -71.967173 -205.93936 -409.54804 0 59900 -409.54823 -409.54823 -2.3100284 -9.4270191 -0.97537905 3.472313 -409.54823 0 60000 -409.54824 -409.54824 0.36083529 0.10470837 0.75963549 0.21816202 -409.54824 0 60100 -409.54824 -409.54824 0.35029249 0.56939516 -0.2068945 0.68837682 -409.54824 0 60178 -409.54824 -409.54824 -0.043146655 -0.053395431 -0.039873289 -0.036171245 -409.54824 0 Loop time of 0.653824 on 1 procs for 339 steps with 116 atoms 54.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.548035201 -409.548238019 -409.548238019 Force two-norm initial, final = 0.209202 7.76501e-05 Force max component initial, final = 0.176705 4.58118e-05 Final line search alpha, max atom move = 1 4.58118e-05 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52014 | 0.52014 | 0.52014 | 0.0 | 79.55 Neigh | 0.078142 | 0.078142 | 0.078142 | 0.0 | 11.95 Comm | 0.025128 | 0.025128 | 0.025128 | 0.0 | 3.84 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.01 Modify | 0.00032783 | 0.00032783 | 0.00032783 | 0.0 | 0.05 Other | | 0.03002 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4284 ave 4284 max 4284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 54 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60178 -409.57399 -409.57399 -94.470555 54.239775 -13.323924 -324.32752 -409.57399 0 60200 -409.57441 -409.57441 4.3998918 17.595166 -13.70487 9.3093789 -409.57441 0 60300 -409.57446 -409.57446 0.35409898 -1.089783 5.4538369 -3.301757 -409.57446 0 60400 -409.57446 -409.57446 0.21242264 0.39276573 0.13367078 0.11083141 -409.57446 0 60500 -409.57446 -409.57446 0.013510545 0.046409639 0.031872215 -0.037750221 -409.57446 0 60600 -409.57446 -409.57446 -1.4524749e-06 6.5369141e-06 9.1542737e-06 -2.0048612e-05 -409.57446 0 60676 -409.57446 -409.57446 1.2897778e-07 -2.9023331e-07 4.5645325e-07 2.207134e-07 -409.57446 0 Loop time of 0.528503 on 1 procs for 498 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.573989765 -409.574463388 -409.574463388 Force two-norm initial, final = 0.294062 5.09147e-10 Force max component initial, final = 0.278254 3.91575e-10 Final line search alpha, max atom move = 1 3.91575e-10 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43618 | 0.43618 | 0.43618 | 0.0 | 82.53 Neigh | 0.030994 | 0.030994 | 0.030994 | 0.0 | 5.86 Comm | 0.016048 | 0.016048 | 0.016048 | 0.0 | 3.04 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00050688 | 0.00050688 | 0.00050688 | 0.0 | 0.10 Other | | 0.04468 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4283 ave 4283 max 4283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60676 -409.61266 -409.61266 -170.44845 71.725101 -75.680039 -507.39042 -409.61266 0 60700 -409.61372 -409.61372 7.5599968 20.164552 -3.3719033 5.8873413 -409.61372 0 60800 -409.61383 -409.61383 2.6179079 2.0033192 -1.3830841 7.2334888 -409.61383 0 60900 -409.61384 -409.61384 -0.28938263 0.12705262 -0.74498274 -0.25021777 -409.61384 0 61000 -409.61384 -409.61384 0.35032192 0.74881512 1.4327251 -1.1305745 -409.61384 0 61100 -409.61384 -409.61384 0.0020303073 -0.0036974158 0.015989521 -0.0062011833 -409.61384 0 61200 -409.61384 -409.61384 2.0893466e-05 3.2843145e-05 1.2927819e-05 1.6909435e-05 -409.61384 0 61224 -409.61384 -409.61384 6.6251442e-07 1.4833734e-06 1.191376e-06 -6.8720617e-07 -409.61384 0 Loop time of 0.809259 on 1 procs for 548 steps with 116 atoms 70.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.612659195 -409.613839052 -409.613839052 Force two-norm initial, final = 0.462538 9.81854e-09 Force max component initial, final = 0.435263 2.44628e-09 Final line search alpha, max atom move = 1 2.44628e-09 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67043 | 0.67043 | 0.67043 | 0.0 | 82.85 Neigh | 0.057423 | 0.057423 | 0.057423 | 0.0 | 7.10 Comm | 0.018589 | 0.018589 | 0.018589 | 0.0 | 2.30 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.01 Modify | 0.00050426 | 0.00050426 | 0.00050426 | 0.0 | 0.06 Other | | 0.06221 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 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 : 61224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61224 -409.66457 -409.66457 -177.54599 117.52242 -13.818359 -636.34204 -409.66457 0 61300 -409.66638 -409.66638 -11.950263 24.054298 -4.5680769 -55.337011 -409.66638 0 61400 -409.66641 -409.66641 3.3254381 3.6065397 3.3354168 3.0343577 -409.66641 0 61500 -409.66641 -409.66641 0.096671765 -0.55991913 0.26204895 0.58788548 -409.66641 0 61600 -409.66641 -409.66641 0.054884415 0.24244203 -0.075579979 -0.002208801 -409.66641 0 61700 -409.66641 -409.66641 -0.0092330992 0.0039285575 0.04313335 -0.074761205 -409.66641 0 61702 -409.66641 -409.66641 -0.058402567 -0.069228646 -0.089293329 -0.016685725 -409.66641 0 Loop time of 0.781541 on 1 procs for 478 steps with 116 atoms 62.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.664565927 -409.666408425 -409.666408425 Force two-norm initial, final = 0.578162 0.000107771 Force max component initial, final = 0.54578 7.65724e-05 Final line search alpha, max atom move = 1 7.65724e-05 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62696 | 0.62696 | 0.62696 | 0.0 | 80.22 Neigh | 0.054224 | 0.054224 | 0.054224 | 0.0 | 6.94 Comm | 0.027389 | 0.027389 | 0.027389 | 0.0 | 3.50 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00048947 | 0.00048947 | 0.00048947 | 0.0 | 0.06 Other | | 0.07236 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4280 ave 4280 max 4280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19546 ave 19546 max 19546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19546 Ave neighs/atom = 168.5 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 : 61702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61702 -409.72859 -409.72859 -215.60083 140.98836 -8.2770664 -779.51378 -409.72859 0 61800 -409.73139 -409.73139 -19.532344 -32.386153 -7.8356822 -18.375198 -409.73139 0 61900 -409.73139 -409.73139 2.1534976 0.98123658 2.4921443 2.987112 -409.73139 0 62000 -409.7314 -409.7314 -0.73216358 -1.0850672 -1.3138328 0.20240925 -409.7314 0 62100 -409.7314 -409.7314 0.045610049 0.065936177 0.0093772612 0.061516709 -409.7314 0 62200 -409.7314 -409.7314 0.0049765061 0.011072192 -0.0051534934 0.0090108192 -409.7314 0 62300 -409.7314 -409.7314 0.0028801776 0.0031004978 0.0017966309 0.0037434042 -409.7314 0 62400 -409.7314 -409.7314 0.0015065358 0.0014777222 0.0016235501 0.0014183351 -409.7314 0 62500 -409.7314 -409.7314 6.8603893e-07 2.4370703e-06 6.1439133e-07 -9.9334485e-07 -409.7314 0 62600 -409.7314 -409.7314 -6.5453024e-08 -4.5700704e-08 -4.7987563e-08 -1.0267081e-07 -409.7314 0 62635 -409.7314 -409.7314 8.3587175e-10 2.2325951e-09 1.6254991e-09 -1.350479e-09 -409.7314 0 Loop time of 1.3302 on 1 procs for 933 steps with 116 atoms 72.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.728589383 -409.73139536 -409.73139536 Force two-norm initial, final = 0.70789 3.34038e-12 Force max component initial, final = 0.66844 1.91376e-12 Final line search alpha, max atom move = 1 1.91376e-12 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1186 | 1.1186 | 1.1186 | 0.0 | 84.10 Neigh | 0.029692 | 0.029692 | 0.029692 | 0.0 | 2.23 Comm | 0.079622 | 0.079622 | 0.079622 | 0.0 | 5.99 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.01 Modify | 0.00097895 | 0.00097895 | 0.00097895 | 0.0 | 0.07 Other | | 0.1011 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4279 ave 4279 max 4279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62635 -409.80428 -409.80428 -249.91985 157.13088 -0.54347935 -906.34694 -409.80428 0 62700 -409.8081 -409.8081 -54.020074 -47.189512 -40.555713 -74.314998 -409.8081 0 62800 -409.80815 -409.80815 -2.5850945 -2.520166 -2.7842318 -2.4508858 -409.80815 0 62900 -409.80815 -409.80815 -0.37684494 -0.33517146 -0.83222445 0.036861092 -409.80815 0 63000 -409.80815 -409.80815 0.028425299 0.2088272 0.019272717 -0.14282402 -409.80815 0 63100 -409.80815 -409.80815 0.0077601674 0.0011500912 0.095174067 -0.073043656 -409.80815 0 63200 -409.80815 -409.80815 -0.0015098292 -0.0026812612 0.012377698 -0.014225925 -409.80815 0 63216 -409.80815 -409.80815 0.0018181993 -0.0084735758 0.026069113 -0.012140939 -409.80815 0 Loop time of 1.16431 on 1 procs for 581 steps with 116 atoms 51.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.804280195 -409.808153935 -409.808153935 Force two-norm initial, final = 0.822425 3.22026e-05 Force max component initial, final = 0.777012 2.23438e-05 Final line search alpha, max atom move = 1 2.23438e-05 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96074 | 0.96074 | 0.96074 | 0.0 | 82.52 Neigh | 0.066767 | 0.066767 | 0.066767 | 0.0 | 5.73 Comm | 0.050246 | 0.050246 | 0.050246 | 0.0 | 4.32 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00060177 | 0.00060177 | 0.00060177 | 0.0 | 0.05 Other | | 0.08584 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 63216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63216 -409.89119 -409.89119 -324.31794 136.71329 14.119534 -1123.7866 -409.89119 0 63300 -409.89669 -409.89669 1.9463541 -2.1083643 0.59393817 7.3534885 -409.89669 0 63400 -409.89674 -409.89674 -2.4004149 -1.8101232 -7.7861393 2.3950179 -409.89674 0 63500 -409.89674 -409.89674 0.49075904 0.71025298 0.18510724 0.57691689 -409.89674 0 63600 -409.89674 -409.89674 0.14543601 -0.34697221 0.16574211 0.61753812 -409.89674 0 63700 -409.89674 -409.89674 -0.48257173 -0.37099099 -0.94612513 -0.13059908 -409.89674 0 63800 -409.89674 -409.89674 0.44138734 0.39672954 0.094548008 0.83288446 -409.89674 0 63900 -409.89674 -409.89674 0.21856496 0.44276392 0.23279716 -0.019866193 -409.89674 0 64000 -409.89674 -409.89674 -0.00077198428 -0.0034565221 -0.0017615231 0.0029020924 -409.89674 0 64100 -409.89674 -409.89674 -0.00031419753 0.0032829025 -0.0026031984 -0.0016222966 -409.89674 0 64116 -409.89674 -409.89674 -0.0011973757 -0.0012913088 -0.0020613174 -0.00023950103 -409.89674 0 Loop time of 1.3146 on 1 procs for 900 steps with 116 atoms 73.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.891190168 -409.89674424 -409.89674424 Force two-norm initial, final = 1.00748 2.18733e-06 Force max component initial, final = 0.963157 1.76611e-06 Final line search alpha, max atom move = 1 1.76611e-06 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1265 | 1.1265 | 1.1265 | 0.0 | 85.69 Neigh | 0.04446 | 0.04446 | 0.04446 | 0.0 | 3.38 Comm | 0.042613 | 0.042613 | 0.042613 | 0.0 | 3.24 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.02 Modify | 0.00093818 | 0.00093818 | 0.00093818 | 0.0 | 0.07 Other | | 0.09986 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4285 ave 4285 max 4285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 93 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 : 64116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64116 -409.98933 -409.98933 -345.59898 138.00442 34.424736 -1209.2261 -409.98933 0 64200 -409.99582 -409.99582 -3.7877728 2.8436119 -6.4522494 -7.754681 -409.99582 0 64300 -409.99586 -409.99586 6.1001612 4.1569332 3.5982916 10.545259 -409.99586 0 64400 -409.99586 -409.99586 3.1713943 3.9984459 4.0398206 1.4759164 -409.99586 0 64500 -409.99586 -409.99586 -0.46048705 -0.44677372 -0.55240335 -0.38228407 -409.99586 0 64600 -409.99586 -409.99586 0.43463449 0.24226444 0.61075299 0.45088603 -409.99586 0 64700 -409.99586 -409.99586 0.047566846 0.13641933 -0.0053353232 0.011616531 -409.99586 0 64800 -409.99586 -409.99586 -0.020739368 -0.049237717 0.097727444 -0.11070783 -409.99586 0 64900 -409.99586 -409.99586 -2.9165678e-05 8.844136e-05 5.4119183e-05 -0.00023005758 -409.99586 0 65000 -409.99586 -409.99586 6.6442563e-06 -3.5748112e-05 -3.3473655e-05 8.9154536e-05 -409.99586 0 65041 -409.99586 -409.99586 -1.6182134e-07 -4.2043047e-07 -1.0018816e-06 9.3684807e-07 -409.99586 0 Loop time of 1.19279 on 1 procs for 925 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.989326954 -409.995864868 -409.995864868 Force two-norm initial, final = 1.08442 1.95631e-09 Force max component initial, final = 1.03603 8.58083e-10 Final line search alpha, max atom move = 1 8.58083e-10 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98461 | 0.98461 | 0.98461 | 0.0 | 82.55 Neigh | 0.04215 | 0.04215 | 0.04215 | 0.0 | 3.53 Comm | 0.073517 | 0.073517 | 0.073517 | 0.0 | 6.16 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.0010319 | 0.0010319 | 0.0010319 | 0.0 | 0.09 Other | | 0.0913 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65041 -410.09552 -410.09552 -387.20178 42.250211 9.7138799 -1213.5694 -410.09552 0 65100 -410.10256 -410.10256 36.128064 42.412232 -9.6303846 75.602345 -410.10256 0 65200 -410.10268 -410.10268 1.9802602 6.8613199 2.3298215 -3.2503608 -410.10268 0 65300 -410.10268 -410.10268 -1.4852327 -5.1022171 0.47006259 0.17645651 -410.10268 0 65400 -410.10268 -410.10268 -0.34747181 -0.81609858 -0.092012627 -0.13430423 -410.10268 0 65500 -410.10268 -410.10268 0.10710463 0.14521767 0.078398739 0.097697487 -410.10268 0 65600 -410.10268 -410.10268 0.00093110932 -0.0057514384 0.0037371165 0.0048076499 -410.10268 0 65624 -410.10268 -410.10268 0.00040673319 0.00087908738 0.00024397269 9.713949e-05 -410.10268 0 Loop time of 0.908313 on 1 procs for 583 steps with 116 atoms 72.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.095520884 -410.102678533 -410.102678533 Force two-norm initial, final = 1.08779 8.26205e-07 Force max component initial, final = 1.03938 7.52483e-07 Final line search alpha, max atom move = 1 7.52483e-07 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70212 | 0.70212 | 0.70212 | 0.0 | 77.30 Neigh | 0.1265 | 0.1265 | 0.1265 | 0.0 | 13.93 Comm | 0.021149 | 0.021149 | 0.021149 | 0.0 | 2.33 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.0006361 | 0.0006361 | 0.0006361 | 0.0 | 0.07 Other | | 0.05779 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 65624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65624 -410.20658 -410.20658 -317.60804 88.549259 68.226781 -1109.6002 -410.20658 0 65700 -410.21349 -410.21349 3.6208081 -5.8614053 15.825815 0.89801451 -410.21349 0 65800 -410.21357 -410.21357 1.3810078 1.6122328 1.328866 1.2019247 -410.21357 0 65900 -410.21357 -410.21357 0.18389797 -0.02267245 0.23340797 0.34095839 -410.21357 0 66000 -410.21357 -410.21357 -0.20386906 -1.0579328 0.45896432 -0.012638706 -410.21357 0 66100 -410.21357 -410.21357 -0.13578791 -0.16564113 -0.087298222 -0.15442439 -410.21357 0 66200 -410.21357 -410.21357 -0.043351961 -0.074199863 0.032113225 -0.087969244 -410.21357 0 66300 -410.21357 -410.21357 -0.013735562 0.0037388673 -0.024410128 -0.020535424 -410.21357 0 66400 -410.21357 -410.21357 -0.00093421392 -0.0026442895 0.0017617063 -0.0019200586 -410.21357 0 66479 -410.21357 -410.21357 1.6934189e-06 1.5679563e-06 2.3385917e-06 1.1737087e-06 -410.21357 0 Loop time of 1.57915 on 1 procs for 855 steps with 116 atoms 56.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.206576946 -410.213569603 -410.213569603 Force two-norm initial, final = 1.00472 6.80162e-09 Force max component initial, final = 0.949977 2.00145e-09 Final line search alpha, max atom move = 1 2.00145e-09 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3775 | 1.3775 | 1.3775 | 0.0 | 87.23 Neigh | 0.033466 | 0.033466 | 0.033466 | 0.0 | 2.12 Comm | 0.040431 | 0.040431 | 0.040431 | 0.0 | 2.56 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00084186 | 0.00084186 | 0.00084186 | 0.0 | 0.05 Other | | 0.1267 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4266 ave 4266 max 4266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 66479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66479 -410.31544 -410.31544 -279.0401 69.036775 128.53992 -1034.697 -410.31544 0 66500 -410.32094 -410.32094 49.189092 -259.51716 284.30155 122.78289 -410.32094 0 66600 -410.32142 -410.32142 3.6745053 -4.0967951 14.804111 0.31619996 -410.32142 0 66700 -410.32143 -410.32143 -0.67238253 -0.50237214 -0.49425327 -1.0205222 -410.32143 0 66800 -410.32143 -410.32143 -0.83314876 -1.0590724 -1.1203605 -0.32001345 -410.32143 0 66900 -410.32143 -410.32143 -0.10806968 -0.023379615 -0.11278432 -0.18804509 -410.32143 0 67000 -410.32143 -410.32143 0.0092293381 -0.1401185 0.19178649 -0.023979975 -410.32143 0 67100 -410.32143 -410.32143 0.0005279067 0.0013663812 -0.0014800751 0.001697414 -410.32143 0 67200 -410.32143 -410.32143 0.00029421008 0.00018592817 0.00021939057 0.00047731149 -410.32143 0 67300 -410.32143 -410.32143 1.9304137e-08 -5.7043789e-07 -7.8311001e-07 1.4114603e-06 -410.32143 0 67400 -410.32143 -410.32143 3.5679454e-09 4.3162038e-09 6.5139874e-09 -1.2635498e-10 -410.32143 0 67463 -410.32143 -410.32143 -1.0198476e-08 -9.8146051e-09 -1.7217503e-08 -3.5633188e-09 -410.32143 0 Loop time of 1.57536 on 1 procs for 984 steps with 116 atoms 70.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.315439871 -410.321430944 -410.321430944 Force two-norm initial, final = 0.942857 1.76945e-11 Force max component initial, final = 0.885554 1.47309e-11 Final line search alpha, max atom move = 1 1.47309e-11 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.33 | 1.33 | 1.33 | 0.0 | 84.42 Neigh | 0.084509 | 0.084509 | 0.084509 | 0.0 | 5.36 Comm | 0.044739 | 0.044739 | 0.044739 | 0.0 | 2.84 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.01 Modify | 0.0010548 | 0.0010548 | 0.0010548 | 0.0 | 0.07 Other | | 0.1148 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4267 ave 4267 max 4267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 103 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67463 -410.41469 -410.41469 -233.97134 4.8902376 182.22162 -889.02589 -410.41469 0 67500 -410.41938 -410.41938 94.003999 154.63838 17.173638 110.19998 -410.41938 0 67600 -410.41963 -410.41963 3.7630959 0.46315645 8.1384385 2.6876928 -410.41963 0 67700 -410.41964 -410.41964 2.064181 1.233956 1.5792366 3.3793502 -410.41964 0 67800 -410.41964 -410.41964 -0.71025106 -0.2605689 -0.069261908 -1.8009224 -410.41964 0 67900 -410.41964 -410.41964 -0.003483702 -0.028594835 0.036486756 -0.018343027 -410.41964 0 67983 -410.41964 -410.41964 8.815779e-05 -3.0935493e-05 4.1922951e-05 0.00025348591 -410.41964 0 Loop time of 0.515069 on 1 procs for 520 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.414688233 -410.419638032 -410.419638032 Force two-norm initial, final = 0.82119 3.43173e-07 Force max component initial, final = 0.760678 2.16948e-07 Final line search alpha, max atom move = 1 2.16948e-07 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41635 | 0.41635 | 0.41635 | 0.0 | 80.83 Neigh | 0.039692 | 0.039692 | 0.039692 | 0.0 | 7.71 Comm | 0.016255 | 0.016255 | 0.016255 | 0.0 | 3.16 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00051069 | 0.00051069 | 0.00051069 | 0.0 | 0.10 Other | | 0.04216 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4276 ave 4276 max 4276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 67983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67983 -410.49805 -410.49805 -189.09948 -85.574488 241.02326 -722.7472 -410.49805 0 68000 -410.50078 -410.50078 4.5250177 11.553121 -13.021951 15.043883 -410.50078 0 68100 -410.50124 -410.50124 -3.267936 15.195455 -0.80241992 -24.196843 -410.50124 0 68200 -410.50124 -410.50124 0.85474923 1.0294008 0.60713806 0.92770879 -410.50124 0 68300 -410.50124 -410.50124 -0.00034434728 0.0034402966 -0.0043946727 -7.8665758e-05 -410.50124 0 68400 -410.50124 -410.50124 0.00017096676 0.00016707438 0.00016878152 0.00017704438 -410.50124 0 68458 -410.50124 -410.50124 2.1450841e-06 -4.2954004e-07 2.3921565e-06 4.4726357e-06 -410.50124 0 Loop time of 0.713328 on 1 procs for 475 steps with 116 atoms 63.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.498054344 -410.501242025 -410.501242025 Force two-norm initial, final = 0.692118 4.47649e-09 Force max component initial, final = 0.618257 3.82687e-09 Final line search alpha, max atom move = 1 3.82687e-09 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.617 | 0.617 | 0.617 | 0.0 | 86.50 Neigh | 0.027902 | 0.027902 | 0.027902 | 0.0 | 3.91 Comm | 0.013994 | 0.013994 | 0.013994 | 0.0 | 1.96 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00043964 | 0.00043964 | 0.00043964 | 0.0 | 0.06 Other | | 0.0539 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4277 ave 4277 max 4277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19530 ave 19530 max 19530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19530 Ave neighs/atom = 168.362 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 : 68458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68458 -410.55876 -410.55876 -174.42091 -216.57833 292.79787 -599.48228 -410.55876 0 68500 -410.56062 -410.56062 -6.6836506 17.645245 -26.033649 -11.662548 -410.56062 0 68600 -410.56071 -410.56071 -0.82542911 -1.0373311 2.6803318 -4.119288 -410.56071 0 68700 -410.56071 -410.56071 0.83494294 0.93471565 1.8809787 -0.31086554 -410.56071 0 68800 -410.56071 -410.56071 0.64263931 0.58609866 0.50466652 0.83715276 -410.56071 0 68900 -410.56071 -410.56071 -0.064624927 -0.011616012 -0.084541728 -0.097717041 -410.56071 0 69000 -410.56071 -410.56071 -0.0078636693 -0.00087370471 -0.00052253519 -0.022194768 -410.56071 0 69100 -410.56071 -410.56071 -0.0011052917 0.010466226 -0.0058905462 -0.0078915553 -410.56071 0 69200 -410.56071 -410.56071 -0.00091409599 -0.00091471381 -0.00090425268 -0.00092332149 -410.56071 0 69300 -410.56071 -410.56071 4.6322813e-09 1.3552806e-08 8.6700458e-09 -8.326008e-09 -410.56071 0 69356 -410.56071 -410.56071 8.6445759e-10 6.1908613e-10 -3.885852e-09 5.8601387e-09 -410.56071 0 Loop time of 0.923956 on 1 procs for 898 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 = -410.558762672 -410.560713428 -410.560713428 Force two-norm initial, final = 0.622659 1.19118e-11 Force max component initial, final = 0.512732 5.01303e-12 Final line search alpha, max atom move = 1 5.01303e-12 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7854 | 0.7854 | 0.7854 | 0.0 | 85.00 Neigh | 0.030008 | 0.030008 | 0.030008 | 0.0 | 3.25 Comm | 0.026545 | 0.026545 | 0.026545 | 0.0 | 2.87 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.02 Modify | 0.00089335 | 0.00089335 | 0.00089335 | 0.0 | 0.10 Other | | 0.08092 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 50 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69356 -410.5941 -410.5941 -101.30711 -299.86817 338.71297 -342.76613 -410.5941 0 69400 -410.5948 -410.5948 3.0223756 5.3539038 3.7868246 -0.07360163 -410.5948 0 69500 -410.59482 -410.59482 0.039673749 0.18430564 -1.3533172 1.2880328 -410.59482 0 69600 -410.59482 -410.59482 0.32833911 -0.13577783 0.41971054 0.70108462 -410.59482 0 69700 -410.59482 -410.59482 -0.0095953319 -0.11903234 -0.063843711 0.15409005 -410.59482 0 69800 -410.59482 -410.59482 -0.0026258694 -0.0023240793 -0.0037081629 -0.001845366 -410.59482 0 69900 -410.59482 -410.59482 -3.9844339e-08 1.4732224e-07 2.2125857e-07 -4.8811382e-07 -410.59482 0 69975 -410.59482 -410.59482 6.4448995e-09 9.1341038e-09 1.7229256e-09 8.4776692e-09 -410.59482 0 Loop time of 0.888994 on 1 procs for 619 steps with 116 atoms 65.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.594102147 -410.594823654 -410.594823654 Force two-norm initial, final = 0.495197 1.08276e-11 Force max component initial, final = 0.293125 7.81228e-12 Final line search alpha, max atom move = 1 7.81228e-12 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77747 | 0.77747 | 0.77747 | 0.0 | 87.45 Neigh | 0.0097365 | 0.0097365 | 0.0097365 | 0.0 | 1.10 Comm | 0.037278 | 0.037278 | 0.037278 | 0.0 | 4.19 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00056767 | 0.00056767 | 0.00056767 | 0.0 | 0.06 Other | | 0.06383 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4279 ave 4279 max 4279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69975 -410.60408 -410.60408 -27.564194 -361.40325 373.97347 -95.262795 -410.60408 0 70000 -410.60424 -410.60424 4.3063945 3.4811142 6.3571219 3.0809473 -410.60424 0 70100 -410.60424 -410.60424 -0.22887895 -0.69644555 -0.11708633 0.12689504 -410.60424 0 70200 -410.60424 -410.60424 -0.32278413 -0.51201594 -0.32932886 -0.12700759 -410.60424 0 70300 -410.60424 -410.60424 0.10682567 0.2127862 -0.11383012 0.22152092 -410.60424 0 70400 -410.60424 -410.60424 0.031048796 -0.13920897 0.05375909 0.17859626 -410.60424 0 70500 -410.60424 -410.60424 0.039533662 -0.081524343 0.022374708 0.17775062 -410.60424 0 70600 -410.60424 -410.60424 0.0094183635 0.027521641 -0.044965813 0.045699262 -410.60424 0 70700 -410.60424 -410.60424 -0.0096907563 -0.007781602 -0.015949135 -0.005341532 -410.60424 0 70800 -410.60424 -410.60424 -0.0016223485 -0.0060117724 -0.00208522 0.0032299468 -410.60424 0 70885 -410.60424 -410.60424 0.00087891515 0.00068593551 0.00098629341 0.00096451654 -410.60424 0 Loop time of 0.885293 on 1 procs for 910 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 = -410.604075028 -410.604243344 -410.604243344 Force two-norm initial, final = 0.453265 1.33149e-06 Force max component initial, final = 0.319788 8.43096e-07 Final line search alpha, max atom move = 1 8.43096e-07 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77453 | 0.77453 | 0.77453 | 0.0 | 87.49 Neigh | 0.0061693 | 0.0061693 | 0.0061693 | 0.0 | 0.70 Comm | 0.024752 | 0.024752 | 0.024752 | 0.0 | 2.80 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.00089097 | 0.00089097 | 0.00089097 | 0.0 | 0.10 Other | | 0.07876 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 14 Dangerous builds = 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 : 70885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70885 -410.59338 -410.59338 32.056815 3.5807563 -17.976233 110.56592 -410.59338 0 70900 -410.59344 -410.59344 -7.5870338 -3.3979663 -25.322681 5.9595463 -410.59344 0 71000 -410.59345 -410.59345 -1.2059361 -1.2994499 -0.6345444 -1.6838139 -410.59345 0 71100 -410.59345 -410.59345 -0.67501147 -1.5392258 -0.85453799 0.36872944 -410.59345 0 71200 -410.59345 -410.59345 -0.34920313 -0.24732512 -0.29709333 -0.50319095 -410.59345 0 71300 -410.59345 -410.59345 -0.060055253 -0.045345517 -0.075795261 -0.059024979 -410.59345 0 71400 -410.59345 -410.59345 -0.00028386971 -0.00029048037 -0.00027030945 -0.0002908193 -410.59345 0 71500 -410.59345 -410.59345 -2.1886685e-06 -4.7921685e-06 2.1466562e-06 -3.9204933e-06 -410.59345 0 71600 -410.59345 -410.59345 2.1327437e-08 -3.1585476e-07 5.712433e-07 -1.9140623e-07 -410.59345 0 71603 -410.59345 -410.59345 2.566354e-08 8.8468137e-08 2.0254791e-07 -2.1402542e-07 -410.59345 0 Loop time of 0.955195 on 1 procs for 718 steps with 116 atoms 72.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.59338235 -410.593446271 -410.593446271 Force two-norm initial, final = 0.100728 2.73045e-10 Force max component initial, final = 0.094544 1.83005e-10 Final line search alpha, max atom move = 1 1.83005e-10 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82327 | 0.82327 | 0.82327 | 0.0 | 86.19 Neigh | 0.0072589 | 0.0072589 | 0.0072589 | 0.0 | 0.76 Comm | 0.026772 | 0.026772 | 0.026772 | 0.0 | 2.80 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.02 Modify | 0.00068235 | 0.00068235 | 0.00068235 | 0.0 | 0.07 Other | | 0.09703 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 16 Dangerous builds = 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 : 71603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71603 -410.57957 -410.57957 42.083723 -391.42487 376.54691 141.12913 -410.57957 0 71700 -410.57979 -410.57979 -2.8680626 -1.753679 -3.2830678 -3.5674409 -410.57979 0 71800 -410.57979 -410.57979 -0.089898303 0.0058450499 -0.18284284 -0.092697123 -410.57979 0 71900 -410.57979 -410.57979 0.0062814406 0.010745516 -0.008567359 0.016666165 -410.57979 0 72000 -410.57979 -410.57979 -1.6558418e-05 -3.6797339e-06 -9.560906e-05 4.9613542e-05 -410.57979 0 72029 -410.57979 -410.57979 -1.6000624e-07 4.2272217e-07 5.2979962e-07 -1.4325405e-06 -410.57979 0 Loop time of 0.405937 on 1 procs for 426 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.579568759 -410.579789253 -410.579789253 Force two-norm initial, final = 0.481725 4.01499e-09 Force max component initial, final = 0.334712 1.22493e-09 Final line search alpha, max atom move = 0.5 6.12465e-10 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3497 | 0.3497 | 0.3497 | 0.0 | 86.15 Neigh | 0.010576 | 0.010576 | 0.010576 | 0.0 | 2.61 Comm | 0.011445 | 0.011445 | 0.011445 | 0.0 | 2.82 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.0003767 | 0.0003767 | 0.0003767 | 0.0 | 0.09 Other | | 0.03376 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4284 ave 4284 max 4284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19578 ave 19578 max 19578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19578 Ave neighs/atom = 168.776 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 : 72029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72029 -410.55117 -410.55117 84.969162 -396.4908 363.59335 287.80493 -410.55117 0 72100 -410.55169 -410.55169 -2.5124321 -1.9498268 -1.6201268 -3.9673428 -410.55169 0 72200 -410.55169 -410.55169 -0.29753288 -0.49001449 -0.21643346 -0.1861507 -410.55169 0 72300 -410.55169 -410.55169 -1.091231 -0.80122232 -0.66341816 -1.8090526 -410.55169 0 72400 -410.55169 -410.55169 -0.021686064 -0.13358522 0.033881864 0.034645168 -410.55169 0 72500 -410.55169 -410.55169 -0.031580722 -0.020334381 -0.12559933 0.05119154 -410.55169 0 72600 -410.55169 -410.55169 -0.010110648 0.00023730303 -0.02266228 -0.0079069665 -410.55169 0 72700 -410.55169 -410.55169 -0.012802415 -0.023445312 -0.0036537117 -0.011308223 -410.55169 0 72800 -410.55169 -410.55169 -4.0451015e-05 0.00020811081 -0.00018010593 -0.00014935793 -410.55169 0 72900 -410.55169 -410.55169 -7.117619e-08 2.5987987e-07 -2.7117318e-07 -2.0223526e-07 -410.55169 0 72928 -410.55169 -410.55169 -2.8485812e-08 -1.2292139e-08 7.0564583e-08 -1.4372988e-07 -410.55169 0 Loop time of 1.40318 on 1 procs for 899 steps with 116 atoms 62.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.55116809 -410.551692677 -410.551692677 Force two-norm initial, final = 0.528073 1.81962e-10 Force max component initial, final = 0.339054 1.22898e-10 Final line search alpha, max atom move = 1 1.22898e-10 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1881 | 1.1881 | 1.1881 | 0.0 | 84.67 Neigh | 0.013883 | 0.013883 | 0.013883 | 0.0 | 0.99 Comm | 0.04444 | 0.04444 | 0.04444 | 0.0 | 3.17 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00081944 | 0.00081944 | 0.00081944 | 0.0 | 0.06 Other | | 0.1558 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4283 ave 4283 max 4283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72928 -410.51485 -410.51485 112.74239 -369.91046 335.00275 373.13488 -410.51485 0 73000 -410.51562 -410.51562 0.73665683 6.4585993 -2.8928013 -1.3558275 -410.51562 0 73100 -410.51563 -410.51563 0.001059708 0.17576116 -0.29206742 0.11948539 -410.51563 0 73200 -410.51563 -410.51563 0.48978398 0.2735151 0.76918977 0.42664707 -410.51563 0 73300 -410.51563 -410.51563 -0.082091899 -0.25694488 -0.078706114 0.089375297 -410.51563 0 73400 -410.51563 -410.51563 -0.00041118438 -0.00063494957 -0.00055356726 -4.5036305e-05 -410.51563 0 73450 -410.51563 -410.51563 -8.6441314e-05 -6.7149596e-05 -9.1711009e-05 -0.00010046334 -410.51563 0 Loop time of 0.572357 on 1 procs for 522 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.514851942 -410.515626055 -410.515626055 Force two-norm initial, final = 0.542976 3.10953e-07 Force max component initial, final = 0.319101 8.59065e-08 Final line search alpha, max atom move = 1 8.59065e-08 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47927 | 0.47927 | 0.47927 | 0.0 | 83.74 Neigh | 0.014904 | 0.014904 | 0.014904 | 0.0 | 2.60 Comm | 0.015201 | 0.015201 | 0.015201 | 0.0 | 2.66 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00052667 | 0.00052667 | 0.00052667 | 0.0 | 0.09 Other | | 0.06234 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 34 Dangerous builds = 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 : 73450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73450 -410.47668 -410.47668 117.18029 -326.23829 288.36039 389.41878 -410.47668 0 73500 -410.47745 -410.47745 0.77169583 0.57724305 -0.70306631 2.4409107 -410.47745 0 73600 -410.47748 -410.47748 0.14339302 0.83133452 -0.30102018 -0.10013527 -410.47748 0 73700 -410.47748 -410.47748 0.056193176 0.18566387 -0.014216694 -0.0028676476 -410.47748 0 73772 -410.47748 -410.47748 0.028283836 0.073786665 -0.035741411 0.046806254 -410.47748 0 Loop time of 0.346017 on 1 procs for 322 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 = -410.476680277 -410.477480063 -410.477480063 Force two-norm initial, final = 0.511049 8.33507e-05 Force max component initial, final = 0.333055 6.31295e-05 Final line search alpha, max atom move = 1 6.31295e-05 Iterations, force evaluations = 322 644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28705 | 0.28705 | 0.28705 | 0.0 | 82.96 Neigh | 0.018052 | 0.018052 | 0.018052 | 0.0 | 5.22 Comm | 0.010097 | 0.010097 | 0.010097 | 0.0 | 2.92 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.00033259 | 0.00033259 | 0.00033259 | 0.0 | 0.10 Other | | 0.03042 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 73772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73772 -410.44138 -410.44138 111.69525 -263.60153 235.05864 363.62863 -410.44138 0 73800 -410.44199 -410.44199 4.6943291 -0.20093385 -6.0729112 20.356832 -410.44199 0 73900 -410.44204 -410.44204 -2.9084483 0.06624667 -7.1850121 -1.6065795 -410.44204 0 74000 -410.44204 -410.44204 -0.96441989 -0.66858637 -1.2840911 -0.94058218 -410.44204 0 74100 -410.44204 -410.44204 -0.38531901 -0.76545443 -0.4410203 0.050517703 -410.44204 0 74200 -410.44204 -410.44204 0.0075418956 0.017802915 0.01885939 -0.014036618 -410.44204 0 74300 -410.44204 -410.44204 -0.00052863695 -0.00071035943 -0.00052296329 -0.00035258813 -410.44204 0 74400 -410.44204 -410.44204 4.0650327e-06 7.0607175e-07 1.3840701e-05 -2.3516741e-06 -410.44204 0 74500 -410.44204 -410.44204 -3.4515671e-07 -1.1403299e-06 3.3748795e-07 -2.3262823e-07 -410.44204 0 74566 -410.44204 -410.44204 1.6927496e-08 8.770143e-08 -5.48855e-08 1.7966559e-08 -410.44204 0 Loop time of 1.27756 on 1 procs for 794 steps with 116 atoms 67.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.44138151 -410.442039158 -410.442039158 Force two-norm initial, final = 0.444681 9.09238e-11 Force max component initial, final = 0.311025 7.50365e-11 Final line search alpha, max atom move = 1 7.50365e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1166 | 1.1166 | 1.1166 | 0.0 | 87.40 Neigh | 0.0281 | 0.0281 | 0.0281 | 0.0 | 2.20 Comm | 0.024841 | 0.024841 | 0.024841 | 0.0 | 1.94 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00083709 | 0.00083709 | 0.00083709 | 0.0 | 0.07 Other | | 0.107 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 74566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74566 -410.41247 -410.41247 111.70634 -144.95796 177.82798 302.24899 -410.41247 0 74600 -410.41291 -410.41291 -7.7427854 -21.404913 -36.487655 34.664212 -410.41291 0 74700 -410.41293 -410.41293 -0.89801162 -1.2545353 -1.2213992 -0.21810027 -410.41293 0 74799 -410.41293 -410.41293 -0.020529325 -0.025670356 -0.032452661 -0.003464958 -410.41293 0 Loop time of 0.501854 on 1 procs for 233 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.412465053 -410.412929648 -410.412929648 Force two-norm initial, final = 0.334967 6.36075e-05 Force max component initial, final = 0.258547 2.7761e-05 Final line search alpha, max atom move = 1 2.7761e-05 Iterations, force evaluations = 233 466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43103 | 0.43103 | 0.43103 | 0.0 | 85.89 Neigh | 0.041927 | 0.041927 | 0.041927 | 0.0 | 8.35 Comm | 0.0077457 | 0.0077457 | 0.0077457 | 0.0 | 1.54 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.01 Modify | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.05 Other | | 0.02087 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74799 -410.39374 -410.39374 85.492082 -26.917259 103.16608 180.22742 -410.39374 0 74800 -410.39375 -410.39375 -60.633358 -110.99113 -44.821848 -26.087093 -410.39375 0 74900 -410.39395 -410.39395 0.16467971 -1.9723214 -4.0856943 6.5520548 -410.39395 0 75000 -410.39395 -410.39395 -0.017943302 -0.071311782 -0.024252046 0.04173392 -410.39395 0 75100 -410.39395 -410.39395 -0.0024783269 -0.0057717229 -0.0071979452 0.0055346874 -410.39395 0 75192 -410.39395 -410.39395 -0.0020640108 -0.0018682281 -0.0021522957 -0.0021715085 -410.39395 0 Loop time of 0.745737 on 1 procs for 393 steps with 116 atoms 56.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.393741614 -410.393949519 -410.393949519 Force two-norm initial, final = 0.187983 3.36766e-06 Force max component initial, final = 0.154182 1.85768e-06 Final line search alpha, max atom move = 1 1.85768e-06 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62222 | 0.62222 | 0.62222 | 0.0 | 83.44 Neigh | 0.029712 | 0.029712 | 0.029712 | 0.0 | 3.98 Comm | 0.027934 | 0.027934 | 0.027934 | 0.0 | 3.75 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.01 Modify | 0.00044203 | 0.00044203 | 0.00044203 | 0.0 | 0.06 Other | | 0.06537 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 75192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75192 -410.38617 -410.38617 1.6215502 -4.3442017 12.683608 -3.4747558 -410.38617 0 75200 -410.3862 -410.3862 26.626727 56.252469 14.424801 9.2029123 -410.3862 0 75300 -410.38621 -410.38621 -0.74755878 1.0011987 -2.3279815 -0.91589354 -410.38621 0 75400 -410.38621 -410.38621 -1.0481302 -0.92249751 -0.49543989 -1.7264533 -410.38621 0 75500 -410.38621 -410.38621 -0.79620666 -2.1721098 0.31654946 -0.53305965 -410.38621 0 75600 -410.38621 -410.38621 0.016241836 0.081059341 0.045669101 -0.078002934 -410.38621 0 75688 -410.38621 -410.38621 5.3959045e-05 -0.017205568 -0.005453216 0.022820661 -410.38621 0 Loop time of 0.658212 on 1 procs for 496 steps with 116 atoms 79.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.386169923 -410.386208528 -410.386208528 Force two-norm initial, final = 0.0264323 2.5034e-05 Force max component initial, final = 0.0113229 1.95243e-05 Final line search alpha, max atom move = 1 1.95243e-05 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59029 | 0.59029 | 0.59029 | 0.0 | 89.68 Neigh | 0.0050995 | 0.0050995 | 0.0050995 | 0.0 | 0.77 Comm | 0.015413 | 0.015413 | 0.015413 | 0.0 | 2.34 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00051045 | 0.00051045 | 0.00051045 | 0.0 | 0.08 Other | | 0.04679 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 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 : 75688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75688 -410.38851 -410.38851 -36.431824 27.925587 -43.908483 -93.312575 -410.38851 0 75700 -410.38853 -410.38853 -22.195835 4.3662923 -26.44121 -44.512587 -410.38853 0 75800 -410.38855 -410.38855 0.14218256 1.2393865 2.135991 -2.9488298 -410.38855 0 75900 -410.38855 -410.38855 -0.14723269 -0.16908941 -0.93603933 0.66343067 -410.38855 0 76000 -410.38855 -410.38855 -0.040047331 0.18483272 -0.27942422 -0.025550496 -410.38855 0 76100 -410.38855 -410.38855 0.45307269 0.48651968 0.34580471 0.5268937 -410.38855 0 76200 -410.38855 -410.38855 -0.00041946423 0.0050281532 -0.0025437061 -0.0037428398 -410.38855 0 76300 -410.38855 -410.38855 -0.00034034846 -0.00023038958 -0.00063384989 -0.0001568059 -410.38855 0 76355 -410.38855 -410.38855 2.0054e-05 6.1934853e-05 4.0248667e-06 -5.7977207e-06 -410.38855 0 Loop time of 1.01804 on 1 procs for 667 steps with 116 atoms 63.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.388514807 -410.388549434 -410.388549434 Force two-norm initial, final = 0.0930947 5.69752e-08 Force max component initial, final = 0.0798338 5.29853e-08 Final line search alpha, max atom move = 1 5.29853e-08 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88042 | 0.88042 | 0.88042 | 0.0 | 86.48 Neigh | 0.01807 | 0.01807 | 0.01807 | 0.0 | 1.78 Comm | 0.032684 | 0.032684 | 0.032684 | 0.0 | 3.21 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00063801 | 0.00063801 | 0.00063801 | 0.0 | 0.06 Other | | 0.08609 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 Neighbor list builds = 36 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76355 -410.40165 -410.40165 -100.92741 -35.244771 -98.835289 -168.70218 -410.40165 0 76400 -410.40182 -410.40182 -26.011319 -12.916738 -46.626654 -18.490565 -410.40182 0 76500 -410.40182 -410.40182 0.58737827 0.030343018 0.38584427 1.3459475 -410.40182 0 76600 -410.40182 -410.40182 0.024061864 0.3110893 0.22047325 -0.45937695 -410.40182 0 76700 -410.40182 -410.40182 -0.15130584 -0.29640858 0.11635136 -0.2738603 -410.40182 0 76800 -410.40182 -410.40182 0.0016501584 -0.0055923336 0.0034472167 0.007095592 -410.40182 0 76900 -410.40182 -410.40182 -0.00028953177 -0.00062422205 -0.00032565836 8.1285108e-05 -410.40182 0 76983 -410.40182 -410.40182 -7.1742758e-06 2.6439522e-06 -2.4106049e-05 -6.0730257e-08 -410.40182 0 Loop time of 0.711703 on 1 procs for 628 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.401648981 -410.401823336 -410.401823336 Force two-norm initial, final = 0.178024 2.07855e-08 Force max component initial, final = 0.144329 2.06219e-08 Final line search alpha, max atom move = 1 2.06219e-08 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61682 | 0.61682 | 0.61682 | 0.0 | 86.67 Neigh | 0.0094454 | 0.0094454 | 0.0094454 | 0.0 | 1.33 Comm | 0.016734 | 0.016734 | 0.016734 | 0.0 | 2.35 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.0005672 | 0.0005672 | 0.0005672 | 0.0 | 0.08 Other | | 0.06801 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 20 Dangerous builds = 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 : 76983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76983 -410.42533 -410.42533 -91.957088 125.0223 -155.00928 -245.88429 -410.42533 0 77000 -410.42564 -410.42564 15.980148 -10.313006 30.861587 27.391862 -410.42564 0 77100 -410.42567 -410.42567 -0.92343377 -2.1145838 -0.93784102 0.28212353 -410.42567 0 77200 -410.42567 -410.42567 -0.082221552 0.5286273 0.0052635951 -0.78055555 -410.42567 0 77300 -410.42567 -410.42567 0.00015347956 -0.00064576456 -0.00035850533 0.0014647086 -410.42567 0 77400 -410.42567 -410.42567 2.0708778e-07 2.2686218e-07 2.1193255e-07 1.824686e-07 -410.42567 0 77500 -410.42567 -410.42567 -7.96472e-09 6.6102504e-09 -3.1907102e-08 1.4026921e-09 -410.42567 0 77566 -410.42567 -410.42567 -2.3697135e-09 -3.199712e-09 -6.587028e-10 -3.2507258e-09 -410.42567 0 Loop time of 0.776061 on 1 procs for 583 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.425330326 -410.425674433 -410.425674433 Force two-norm initial, final = 0.280282 4.33988e-12 Force max component initial, final = 0.210344 2.78098e-12 Final line search alpha, max atom move = 1 2.78098e-12 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63666 | 0.63666 | 0.63666 | 0.0 | 82.04 Neigh | 0.055124 | 0.055124 | 0.055124 | 0.0 | 7.10 Comm | 0.018182 | 0.018182 | 0.018182 | 0.0 | 2.34 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00060201 | 0.00060201 | 0.00060201 | 0.0 | 0.08 Other | | 0.06536 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 52 Dangerous builds = 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 : 77566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77566 -410.45594 -410.45594 -91.540765 238.60758 -207.67675 -305.55312 -410.45594 0 77600 -410.45646 -410.45646 -3.5927883 2.6769999 -12.167135 -1.2882292 -410.45646 0 77700 -410.45649 -410.45649 -0.2024797 0.37870139 -0.58130727 -0.40483321 -410.45649 0 77800 -410.45649 -410.45649 0.038990129 -0.025416967 0.15882423 -0.016436878 -410.45649 0 77900 -410.45649 -410.45649 -0.18186884 -0.17657607 -0.081293156 -0.2877373 -410.45649 0 78000 -410.45649 -410.45649 0.00015590036 0.01909398 0.022542202 -0.04116848 -410.45649 0 78100 -410.45649 -410.45649 2.1373443e-06 -1.205753e-05 -6.3395072e-07 1.9103513e-05 -410.45649 0 78161 -410.45649 -410.45649 -1.047908e-07 1.9116954e-06 4.1091242e-06 -6.335192e-06 -410.45649 0 Loop time of 0.741764 on 1 procs for 595 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.45594259 -410.456490655 -410.456490655 Force two-norm initial, final = 0.386879 7.6405e-09 Force max component initial, final = 0.261369 5.41953e-09 Final line search alpha, max atom move = 1 5.41953e-09 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62623 | 0.62623 | 0.62623 | 0.0 | 84.42 Neigh | 0.022658 | 0.022658 | 0.022658 | 0.0 | 3.05 Comm | 0.01999 | 0.01999 | 0.01999 | 0.0 | 2.69 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.01 Modify | 0.00059104 | 0.00059104 | 0.00059104 | 0.0 | 0.08 Other | | 0.07219 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78161 -410.48997 -410.48997 -101.67781 298.9022 -262.80293 -341.13269 -410.48997 0 78200 -410.49064 -410.49064 6.2977685 -18.653011 8.6768666 28.86945 -410.49064 0 78300 -410.49068 -410.49068 0.62592808 2.3021876 0.23896135 -0.66336475 -410.49068 0 78400 -410.49068 -410.49068 1.0295449 2.2470848 0.52590314 0.31564672 -410.49068 0 78500 -410.49068 -410.49068 0.50177431 -0.48606515 1.6827543 0.30863377 -410.49068 0 78600 -410.49068 -410.49068 -0.016538157 -0.01042001 -0.021883944 -0.017310517 -410.49068 0 78700 -410.49068 -410.49068 -6.7124187e-06 -0.00031934518 0.00019690704 0.00010230088 -410.49068 0 78800 -410.49068 -410.49068 3.7206467e-08 9.7538654e-08 1.5389312e-07 -1.3981238e-07 -410.49068 0 78850 -410.49068 -410.49068 -7.7323055e-09 4.1878831e-08 -1.067226e-07 4.1646856e-08 -410.49068 0 Loop time of 0.826828 on 1 procs for 689 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.489973698 -410.490678465 -410.490678465 Force two-norm initial, final = 0.459663 1.31835e-10 Force max component initial, final = 0.291782 9.12906e-11 Final line search alpha, max atom move = 1 9.12906e-11 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70845 | 0.70845 | 0.70845 | 0.0 | 85.68 Neigh | 0.028583 | 0.028583 | 0.028583 | 0.0 | 3.46 Comm | 0.021552 | 0.021552 | 0.021552 | 0.0 | 2.61 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.02 Modify | 0.00075793 | 0.00075793 | 0.00075793 | 0.0 | 0.09 Other | | 0.06736 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78850 -410.523 -410.523 -97.362452 347.95022 -308.07173 -331.96585 -410.523 0 78900 -410.52369 -410.52369 -32.318863 -65.789147 -50.645693 19.478251 -410.52369 0 79000 -410.52372 -410.52372 3.2347943 4.6655494 2.8079733 2.2308602 -410.52372 0 79100 -410.52372 -410.52372 0.1108259 0.59588814 0.17612316 -0.43953359 -410.52372 0 79200 -410.52372 -410.52372 -0.011779883 0.25532639 0.0053026327 -0.29596867 -410.52372 0 79300 -410.52372 -410.52372 0.0010778316 0.0020944478 0.0017629197 -0.0006238727 -410.52372 0 79400 -410.52372 -410.52372 4.0062813e-05 3.1061487e-05 7.2153138e-05 1.6973813e-05 -410.52372 0 79500 -410.52372 -410.52372 -1.2043652e-07 -1.8878587e-07 -5.1284803e-08 -1.2123889e-07 -410.52372 0 79511 -410.52372 -410.52372 3.7873579e-08 1.0967126e-08 -3.2828949e-08 1.3548256e-07 -410.52372 0 Loop time of 1.06793 on 1 procs for 661 steps with 116 atoms 63.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.523002381 -410.523717947 -410.523717947 Force two-norm initial, final = 0.498373 1.23369e-10 Force max component initial, final = 0.29759 1.15885e-10 Final line search alpha, max atom move = 1 1.15885e-10 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91915 | 0.91915 | 0.91915 | 0.0 | 86.07 Neigh | 0.028294 | 0.028294 | 0.028294 | 0.0 | 2.65 Comm | 0.042003 | 0.042003 | 0.042003 | 0.0 | 3.93 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00067139 | 0.00067139 | 0.00067139 | 0.0 | 0.06 Other | | 0.07769 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4285 ave 4285 max 4285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 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 : 79511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79511 -410.55037 -410.55037 -103.97092 360.8234 -346.61332 -326.12286 -410.55037 0 79600 -410.55103 -410.55103 -4.7008094 -0.84461222 -10.245671 -3.0121445 -410.55103 0 79700 -410.55103 -410.55103 0.68141604 -1.3537241 2.4723695 0.92560263 -410.55103 0 79800 -410.55103 -410.55103 0.0012219223 0.0090695489 0.0041083705 -0.0095121524 -410.55103 0 79900 -410.55103 -410.55103 -4.4858176e-06 -4.6684233e-06 -7.7598098e-06 -1.0292197e-06 -410.55103 0 80000 -410.55103 -410.55103 3.5421756e-08 -1.7347816e-07 1.2708698e-07 1.5265645e-07 -410.55103 0 80100 -410.55103 -410.55103 -4.4397435e-10 -1.8249904e-09 -5.4447381e-10 1.0375412e-09 -410.55103 0 80132 -410.55103 -410.55103 -1.6942476e-10 -8.685046e-10 -3.10741e-09 3.4676403e-09 -410.55103 0 Loop time of 0.914571 on 1 procs for 621 steps with 116 atoms 75.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.550368845 -410.551029545 -410.551029545 Force two-norm initial, final = 0.518016 4.26902e-12 Force max component initial, final = 0.308574 2.9658e-12 Final line search alpha, max atom move = 1 2.9658e-12 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73887 | 0.73887 | 0.73887 | 0.0 | 80.79 Neigh | 0.033314 | 0.033314 | 0.033314 | 0.0 | 3.64 Comm | 0.028949 | 0.028949 | 0.028949 | 0.0 | 3.17 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.02 Modify | 0.00068617 | 0.00068617 | 0.00068617 | 0.0 | 0.08 Other | | 0.1126 | | | 12.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4279 ave 4279 max 4279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 80132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80132 -410.56673 -410.56673 -116.5167 341.02869 -380.93224 -309.64657 -410.56673 0 80200 -410.56717 -410.56717 3.3920208 19.113031 -18.132097 9.1951287 -410.56717 0 80300 -410.5672 -410.5672 6.8749837 14.188742 4.5109512 1.9252576 -410.5672 0 80400 -410.56721 -410.56721 0.052422545 -1.4766555 0.15751729 1.4764058 -410.56721 0 80500 -410.56721 -410.56721 0.0014163819 -0.010677495 -0.0078488837 0.022775524 -410.56721 0 80600 -410.56721 -410.56721 2.3936082e-06 2.9688887e-05 -2.7459382e-05 4.9513206e-06 -410.56721 0 80700 -410.56721 -410.56721 -2.951127e-09 1.7395323e-08 -2.1946981e-08 -4.3017229e-09 -410.56721 0 80732 -410.56721 -410.56721 1.9593736e-07 7.2011541e-08 3.1360535e-07 2.0219518e-07 -410.56721 0 Loop time of 0.717776 on 1 procs for 600 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.566730384 -410.567206386 -410.567206386 Force two-norm initial, final = 0.514685 3.31357e-10 Force max component initial, final = 0.325737 2.6821e-10 Final line search alpha, max atom move = 1 2.6821e-10 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59416 | 0.59416 | 0.59416 | 0.0 | 82.78 Neigh | 0.038794 | 0.038794 | 0.038794 | 0.0 | 5.40 Comm | 0.020284 | 0.020284 | 0.020284 | 0.0 | 2.83 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00057292 | 0.00057292 | 0.00057292 | 0.0 | 0.08 Other | | 0.06386 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4279 ave 4279 max 4279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19450 ave 19450 max 19450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19450 Ave neighs/atom = 167.672 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 : 80732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80732 -410.56534 -410.56534 15.857493 374.6894 -364.73245 37.615525 -410.56534 0 80800 -410.56559 -410.56559 28.00641 25.136178 30.213296 28.669755 -410.56559 0 80900 -410.56561 -410.56561 -4.9142907 -8.4084583 -8.5896739 2.2552602 -410.56561 0 81000 -410.56561 -410.56561 0.055836416 0.077180169 0.072937743 0.017391335 -410.56561 0 81100 -410.56561 -410.56561 -0.016742681 -0.022459046 -0.020930605 -0.0068383925 -410.56561 0 81200 -410.56561 -410.56561 1.3344236e-06 2.5376344e-06 8.7093451e-07 5.9470195e-07 -410.56561 0 81300 -410.56561 -410.56561 2.6193724e-07 1.9284658e-07 2.9642374e-07 2.9654141e-07 -410.56561 0 81400 -410.56561 -410.56561 4.2603619e-09 3.1792576e-09 2.9259415e-09 6.6758866e-09 -410.56561 0 81482 -410.56561 -410.56561 -1.3869647e-09 -4.8139718e-10 -1.2964901e-09 -2.3830067e-09 -410.56561 0 Loop time of 1.51101 on 1 procs for 750 steps with 116 atoms 52.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.565336488 -410.565608446 -410.565608446 Force two-norm initial, final = 0.44954 2.78045e-12 Force max component initial, final = 0.320363 2.03748e-12 Final line search alpha, max atom move = 1 2.03748e-12 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2831 | 1.2831 | 1.2831 | 0.0 | 84.92 Neigh | 0.038026 | 0.038026 | 0.038026 | 0.0 | 2.52 Comm | 0.036099 | 0.036099 | 0.036099 | 0.0 | 2.39 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.01 Modify | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 0.05 Other | | 0.1528 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 50 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 : 81482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81482 -410.54081 -410.54081 166.25813 377.04881 -331.37374 453.09932 -410.54081 0 81500 -410.5415 -410.5415 41.234029 44.441574 22.19255 57.067963 -410.5415 0 81600 -410.54166 -410.54166 -1.6449409 -3.6177705 -2.8558932 1.538841 -410.54166 0 81700 -410.54166 -410.54166 0.1157226 -0.36903321 -0.37108075 1.0872818 -410.54166 0 81800 -410.54166 -410.54166 -0.17368387 -0.49518308 -0.29875959 0.27289106 -410.54166 0 81900 -410.54166 -410.54166 -0.67730247 -0.64956698 -0.50224036 -0.88010007 -410.54166 0 82000 -410.54166 -410.54166 0.0012652219 0.0012912788 0.0011729643 0.0013314224 -410.54166 0 82100 -410.54166 -410.54166 3.4010224e-06 5.7020713e-06 5.0108635e-06 -5.0986779e-07 -410.54166 0 82200 -410.54166 -410.54166 -2.3010126e-08 -4.1925009e-08 -1.431236e-08 -1.279301e-08 -410.54166 0 82300 -410.54166 -410.54166 -3.522701e-09 -1.0917302e-09 -5.5373053e-09 -3.9390676e-09 -410.54166 0 82400 -410.54166 -410.54166 -9.8202223e-10 -3.6175185e-09 5.2014404e-09 -4.5299886e-09 -410.54166 0 82410 -410.54166 -410.54166 1.8044137e-10 -3.2890904e-09 7.4684015e-10 3.0835744e-09 -410.54166 0 Loop time of 1.97529 on 1 procs for 928 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.540811185 -410.54165729 -410.54165729 Force two-norm initial, final = 0.585455 4.05186e-12 Force max component initial, final = 0.38741 2.81202e-12 Final line search alpha, max atom move = 1 2.81202e-12 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7433 | 1.7433 | 1.7433 | 0.0 | 88.25 Neigh | 0.036277 | 0.036277 | 0.036277 | 0.0 | 1.84 Comm | 0.065245 | 0.065245 | 0.065245 | 0.0 | 3.30 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.01 Modify | 0.0010133 | 0.0010133 | 0.0010133 | 0.0 | 0.05 Other | | 0.1293 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4277 ave 4277 max 4277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 50 Dangerous builds = 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 : 82410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82410 -410.49201 -410.49201 194.27846 270.94272 -300.53805 612.43069 -410.49201 0 82500 -410.49373 -410.49373 -13.743836 -37.279362 -2.0868895 -1.8652572 -410.49373 0 82600 -410.49375 -410.49375 1.7415962 1.4596137 2.8556415 0.90953351 -410.49375 0 82700 -410.49375 -410.49375 2.7555622 0.50116698 5.0183963 2.7471233 -410.49375 0 82800 -410.49375 -410.49375 -0.099512111 -0.13248709 -0.18172532 0.015676078 -410.49375 0 82900 -410.49375 -410.49375 -9.2289082e-06 -5.7575627e-05 1.1727261e-06 2.8716177e-05 -410.49375 0 83000 -410.49375 -410.49375 8.001915e-06 -3.7243585e-05 -2.5037334e-05 8.6286664e-05 -410.49375 0 83100 -410.49375 -410.49375 2.0828045e-07 2.2600889e-07 1.1627905e-07 2.8255341e-07 -410.49375 0 83200 -410.49375 -410.49375 -1.7269263e-08 -1.8307396e-08 1.3964539e-08 -4.7464931e-08 -410.49375 0 83229 -410.49375 -410.49375 -5.5700616e-10 -7.0137002e-10 1.0088331e-09 -1.9784815e-09 -410.49375 0 Loop time of 1.8525 on 1 procs for 819 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.492011864 -410.493746603 -410.493746603 Force two-norm initial, final = 0.647358 2.57487e-12 Force max component initial, final = 0.523714 1.69161e-12 Final line search alpha, max atom move = 1 1.69161e-12 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5935 | 1.5935 | 1.5935 | 0.0 | 86.02 Neigh | 0.057879 | 0.057879 | 0.057879 | 0.0 | 3.12 Comm | 0.043377 | 0.043377 | 0.043377 | 0.0 | 2.34 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.01 Modify | 0.00094771 | 0.00094771 | 0.00094771 | 0.0 | 0.05 Other | | 0.1566 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4276 ave 4276 max 4276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 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 : 83229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83229 -410.41953 -410.41953 218.63811 147.21995 -260.94451 769.6389 -410.41953 0 83300 -410.42254 -410.42254 12.002943 5.6906249 28.71663 1.6015744 -410.42254 0 83400 -410.42259 -410.42259 -0.38776361 -0.69935244 -1.2335516 0.76961316 -410.42259 0 83500 -410.42259 -410.42259 -0.23087866 -0.43934719 -0.36056559 0.1072768 -410.42259 0 83600 -410.42259 -410.42259 3.7808071e-06 0.010193306 0.0032807853 -0.013462749 -410.42259 0 83700 -410.42259 -410.42259 0.0027706488 0.0018304675 0.0047435418 0.0017379371 -410.42259 0 83800 -410.42259 -410.42259 1.313691e-05 -5.8181864e-06 2.9266546e-05 1.596237e-05 -410.42259 0 83900 -410.42259 -410.42259 -7.7658739e-10 -6.8221995e-09 6.2874835e-11 4.4295625e-09 -410.42259 0 84000 -410.42259 -410.42259 2.4022506e-08 1.7945335e-08 2.0046294e-08 3.4075891e-08 -410.42259 0 84084 -410.42259 -410.42259 -2.0653285e-10 -6.3536761e-10 7.8268665e-10 -7.6691759e-10 -410.42259 0 Loop time of 1.2486 on 1 procs for 855 steps with 116 atoms 68.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.419530848 -410.422589373 -410.422589373 Force two-norm initial, final = 0.741111 1.71935e-12 Force max component initial, final = 0.658243 6.69654e-13 Final line search alpha, max atom move = 1 6.69654e-13 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99729 | 0.99729 | 0.99729 | 0.0 | 79.87 Neigh | 0.10684 | 0.10684 | 0.10684 | 0.0 | 8.56 Comm | 0.025343 | 0.025343 | 0.025343 | 0.0 | 2.03 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.000808 | 0.000808 | 0.000808 | 0.0 | 0.06 Other | | 0.1182 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4275 ave 4275 max 4275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 67 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84084 -410.32762 -410.32762 280.17288 51.505263 -211.51147 1000.5249 -410.32762 0 84100 -410.3319 -410.3319 -3.9127186 22.758209 -41.012588 6.5162239 -410.3319 0 84200 -410.33251 -410.33251 -0.67948356 -0.48144197 -1.2651328 -0.29187588 -410.33251 0 84300 -410.33252 -410.33252 -2.4188857 -2.7335285 -0.35376604 -4.1693626 -410.33252 0 84400 -410.33252 -410.33252 -3.1651031 -1.0205044 -3.2127414 -5.2620634 -410.33252 0 84500 -410.33252 -410.33252 0.1675669 0.16823492 0.15564958 0.1788162 -410.33252 0 84600 -410.33252 -410.33252 0.00086482348 0.001262174 0.001718119 -0.00038582257 -410.33252 0 84700 -410.33252 -410.33252 0.00013007744 3.4402412e-05 0.00017430044 0.00018152947 -410.33252 0 84763 -410.33252 -410.33252 -1.1912024e-05 -1.2589979e-05 -2.4132382e-05 9.8628889e-07 -410.33252 0 Loop time of 1.41435 on 1 procs for 679 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.327615773 -410.332517513 -410.332517513 Force two-norm initial, final = 0.920967 4.3555e-08 Force max component initial, final = 0.855853 2.06505e-08 Final line search alpha, max atom move = 1 2.06505e-08 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1304 | 1.1304 | 1.1304 | 0.0 | 79.92 Neigh | 0.094579 | 0.094579 | 0.094579 | 0.0 | 6.69 Comm | 0.037343 | 0.037343 | 0.037343 | 0.0 | 2.64 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00069332 | 0.00069332 | 0.00069332 | 0.0 | 0.05 Other | | 0.1512 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4266 ave 4266 max 4266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84763 -410.2238 -410.2238 319.91818 -34.603609 -163.02858 1157.3867 -410.2238 0 84800 -410.23007 -410.23007 32.048434 91.890486 -68.453606 72.708422 -410.23007 0 84900 -410.23042 -410.23042 -0.057429698 -15.913326 7.0449728 8.6960637 -410.23042 0 85000 -410.23042 -410.23042 -1.4475238 -1.7045592 -1.4538999 -1.1841122 -410.23042 0 85100 -410.23043 -410.23043 -0.097186934 -0.41905416 0.25551344 -0.12802008 -410.23043 0 85200 -410.23043 -410.23043 0.00052728726 0.00045711239 0.00032094581 0.00080380358 -410.23043 0 85216 -410.23043 -410.23043 8.4654288e-06 -2.490671e-05 9.7595687e-05 -4.7292691e-05 -410.23043 0 Loop time of 0.939493 on 1 procs for 453 steps with 116 atoms 51.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.223799808 -410.230425222 -410.230425222 Force two-norm initial, final = 1.05205 9.77531e-08 Force max component initial, final = 0.990254 8.35334e-08 Final line search alpha, max atom move = 1 8.35334e-08 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78186 | 0.78186 | 0.78186 | 0.0 | 83.22 Neigh | 0.066226 | 0.066226 | 0.066226 | 0.0 | 7.05 Comm | 0.014937 | 0.014937 | 0.014937 | 0.0 | 1.59 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 0.05 Other | | 0.07593 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4265 ave 4265 max 4265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 85 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85216 -410.11656 -410.11656 387.42593 -67.158944 -78.254117 1307.6909 -410.11656 0 85300 -410.1243 -410.1243 -4.2410837 -4.8333867 -9.0884366 1.1985723 -410.1243 0 85400 -410.12432 -410.12432 -0.78147107 3.8330411 -2.3052137 -3.8722406 -410.12432 0 85500 -410.12432 -410.12432 0.00074308107 -0.0018673194 0.12354857 -0.11945201 -410.12432 0 85600 -410.12432 -410.12432 0.0004632232 0.00019325361 0.00052775419 0.00066866179 -410.12432 0 85700 -410.12432 -410.12432 0.00058257647 0.00052182343 0.00061703344 0.00060887255 -410.12432 0 85800 -410.12432 -410.12432 -8.2006224e-08 -2.3307725e-06 -2.2935857e-06 4.3783395e-06 -410.12432 0 85900 -410.12432 -410.12432 2.0634302e-08 5.4834981e-08 2.3387738e-08 -1.6319814e-08 -410.12432 0 85995 -410.12432 -410.12432 -2.4677057e-09 -3.6880088e-09 -4.2759792e-09 5.6087094e-10 -410.12432 0 Loop time of 1.27019 on 1 procs for 779 steps with 116 atoms 60.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.116557164 -410.124318075 -410.124318075 Force two-norm initial, final = 1.17652 6.2295e-12 Force max component initial, final = 1.11919 3.66095e-12 Final line search alpha, max atom move = 1 3.66095e-12 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0778 | 1.0778 | 1.0778 | 0.0 | 84.85 Neigh | 0.058184 | 0.058184 | 0.058184 | 0.0 | 4.58 Comm | 0.051526 | 0.051526 | 0.051526 | 0.0 | 4.06 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00076437 | 0.00076437 | 0.00076437 | 0.0 | 0.06 Other | | 0.08181 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 68 Dangerous builds = 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 : 85995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85995 -410.01287 -410.01287 376.00082 -109.20646 -49.91051 1287.1194 -410.01287 0 86000 -410.01793 -410.01793 -575.58185 -430.55891 -503.89574 -792.29088 -410.01793 0 86100 -410.02011 -410.02011 -22.370848 -52.134191 24.535199 -39.51355 -410.02011 0 86200 -410.02016 -410.02016 -1.2484699 0.48511913 -0.90960102 -3.3209279 -410.02016 0 86300 -410.02016 -410.02016 0.00073018329 0.78998495 -0.61629027 -0.17150413 -410.02016 0 86400 -410.02016 -410.02016 -0.0035938897 0.012094315 -0.012789886 -0.010086098 -410.02016 0 86500 -410.02016 -410.02016 0.0002107381 0.00031364907 5.2116295e-05 0.00026644893 -410.02016 0 86600 -410.02016 -410.02016 -4.6486192e-05 -2.6061063e-05 -4.8436587e-05 -6.4960927e-05 -410.02016 0 86700 -410.02016 -410.02016 -1.1060065e-07 -1.3317778e-07 -9.1882783e-08 -1.0674138e-07 -410.02016 0 86739 -410.02016 -410.02016 8.8636368e-08 -5.8495758e-07 3.9035818e-07 4.605085e-07 -410.02016 0 Loop time of 1.11206 on 1 procs for 744 steps with 116 atoms 69.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.012873961 -410.020164383 -410.020164383 Force two-norm initial, final = 1.16035 7.27563e-10 Force max component initial, final = 1.10197 5.01082e-10 Final line search alpha, max atom move = 1 5.01082e-10 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93728 | 0.93728 | 0.93728 | 0.0 | 84.28 Neigh | 0.049793 | 0.049793 | 0.049793 | 0.0 | 4.48 Comm | 0.044181 | 0.044181 | 0.044181 | 0.0 | 3.97 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.016359 | 0.016359 | 0.016359 | 0.0 | 1.47 Other | | 0.06427 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 116 Dangerous builds = 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 : 86739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86739 -409.91558 -409.91558 358.74914 -141.60355 -26.84888 1244.6998 -409.91558 0 86800 -409.92199 -409.92199 29.674017 20.481044 47.641794 20.899212 -409.92199 0 86900 -409.92222 -409.92222 0.29563741 1.7166106 -0.82453738 -0.0051610194 -409.92222 0 87000 -409.92222 -409.92222 0.018254145 2.2669837 -0.69505508 -1.5171662 -409.92222 0 87100 -409.92222 -409.92222 -0.02446758 -0.20453121 -0.31339412 0.44452259 -409.92222 0 87200 -409.92222 -409.92222 0.0084550858 0.026997347 -0.065819012 0.064186922 -409.92222 0 87300 -409.92222 -409.92222 0.00029598479 -0.00036983705 0.0002317837 0.0010260077 -409.92222 0 87400 -409.92222 -409.92222 2.0720236e-06 2.0101993e-06 1.1027531e-05 -6.8216597e-06 -409.92222 0 87500 -409.92222 -409.92222 9.5141769e-08 3.0810866e-07 -1.7483059e-07 1.5214723e-07 -409.92222 0 87600 -409.92222 -409.92222 1.9206521e-09 -4.1631005e-09 7.6000206e-09 2.3250362e-09 -409.92222 0 87654 -409.92222 -409.92222 5.5916681e-10 -7.3495399e-10 1.4629952e-10 2.2661549e-09 -409.92222 0 Loop time of 1.4451 on 1 procs for 915 steps with 116 atoms 63.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.915583943 -409.922220163 -409.922220163 Force two-norm initial, final = 1.12336 2.52473e-12 Force max component initial, final = 1.06602 1.94049e-12 Final line search alpha, max atom move = 1 1.94049e-12 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2286 | 1.2286 | 1.2286 | 0.0 | 85.02 Neigh | 0.045139 | 0.045139 | 0.045139 | 0.0 | 3.12 Comm | 0.059776 | 0.059776 | 0.059776 | 0.0 | 4.14 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.01 Modify | 0.00084734 | 0.00084734 | 0.00084734 | 0.0 | 0.06 Other | | 0.1106 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4279 ave 4279 max 4279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87654 -409.82718 -409.82718 310.19185 -188.60957 -23.093702 1142.2788 -409.82718 0 87700 -409.83242 -409.83242 11.019635 -79.534677 56.137474 56.456109 -409.83242 0 87800 -409.83269 -409.83269 0.25669052 0.029983395 0.21379451 0.52629365 -409.83269 0 87900 -409.83269 -409.83269 -1.5317919 -2.9294316 0.26191988 -1.927864 -409.83269 0 88000 -409.83269 -409.83269 -0.61809422 -1.2619436 0.21371076 -0.80604979 -409.83269 0 88100 -409.83269 -409.83269 0.20958899 0.37406337 0.051188446 0.20351517 -409.83269 0 88200 -409.83269 -409.83269 0.027989475 0.05505362 0.034063355 -0.0051485505 -409.83269 0 88300 -409.83269 -409.83269 0.28724441 0.37594078 0.36887459 0.11691785 -409.83269 0 88400 -409.83269 -409.83269 -0.00037762173 0.00054006121 -0.003608051 0.0019351246 -409.83269 0 88500 -409.83269 -409.83269 -5.6417874e-06 0.00010438685 0.0006069974 -0.00072830962 -409.83269 0 88600 -409.83269 -409.83269 1.9263575e-07 2.5809674e-07 2.6939805e-07 5.0412462e-08 -409.83269 0 88700 -409.83269 -409.83269 1.8396782e-08 4.8388507e-08 -8.4590312e-09 1.5260869e-08 -409.83269 0 88800 -409.83269 -409.83269 3.6246536e-09 2.4137632e-09 5.9858271e-09 2.4743706e-09 -409.83269 0 88900 -409.83269 -409.83269 -2.2297032e-09 -2.8877438e-09 -1.4807489e-09 -2.320617e-09 -409.83269 0 88945 -409.83269 -409.83269 -1.9189057e-10 1.0550822e-09 -1.6423637e-09 1.1609847e-11 -409.83269 0 Loop time of 1.54695 on 1 procs for 1291 steps with 116 atoms 81.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.827178908 -409.832693021 -409.832693021 Force two-norm initial, final = 1.03656 2.1653e-12 Force max component initial, final = 0.978623 1.40744e-12 Final line search alpha, max atom move = 1 1.40744e-12 Iterations, force evaluations = 1291 2582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3367 | 1.3367 | 1.3367 | 0.0 | 86.41 Neigh | 0.027427 | 0.027427 | 0.027427 | 0.0 | 1.77 Comm | 0.058165 | 0.058165 | 0.058165 | 0.0 | 3.76 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.02 Modify | 0.0012283 | 0.0012283 | 0.0012283 | 0.0 | 0.08 Other | | 0.1232 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4280 ave 4280 max 4280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 62 Dangerous builds = 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 : 88945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88945 -409.74903 -409.74903 277.7722 -179.32053 -7.2690832 1019.9062 -409.74903 0 89000 -409.75329 -409.75329 -26.260918 7.161895 -49.78245 -36.1622 -409.75329 0 89100 -409.7534 -409.7534 -0.79349367 2.7305857 -9.4353696 4.3243029 -409.7534 0 89200 -409.7534 -409.7534 -0.68516873 -0.76413464 -0.99849702 -0.29287454 -409.7534 0 89300 -409.7534 -409.7534 0.03143297 0.047371204 0.011941912 0.034985793 -409.7534 0 89400 -409.7534 -409.7534 -0.00037338665 0.0025290116 0.0033812835 -0.0070304551 -409.7534 0 89500 -409.7534 -409.7534 8.2819615e-06 1.695004e-05 8.0100919e-05 -7.2205074e-05 -409.7534 0 89600 -409.7534 -409.7534 2.7607307e-07 3.8122257e-06 -2.5395986e-06 -4.4440788e-07 -409.7534 0 89700 -409.7534 -409.7534 -4.8313342e-09 -9.4077356e-09 -1.357157e-08 8.4853026e-09 -409.7534 0 89720 -409.7534 -409.7534 -6.3902774e-09 -7.4146311e-09 -6.897444e-09 -4.858757e-09 -409.7534 0 Loop time of 0.891077 on 1 procs for 775 steps with 116 atoms 89.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.749031919 -409.753399285 -409.753399285 Force two-norm initial, final = 0.926281 1.03956e-11 Force max component initial, final = 0.874048 6.3571e-12 Final line search alpha, max atom move = 1 6.3571e-12 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74255 | 0.74255 | 0.74255 | 0.0 | 83.33 Neigh | 0.043187 | 0.043187 | 0.043187 | 0.0 | 4.85 Comm | 0.024078 | 0.024078 | 0.024078 | 0.0 | 2.70 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.02 Modify | 0.00074077 | 0.00074077 | 0.00074077 | 0.0 | 0.08 Other | | 0.08037 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4274 ave 4274 max 4274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 87 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89720 -409.68251 -409.68251 237.52613 -159.96024 1.3571144 871.18152 -409.68251 0 89800 -409.68567 -409.68567 6.1426991 8.876614 5.5340589 4.0174243 -409.68567 0 89900 -409.68569 -409.68569 -0.70071252 -4.1442863 0.93229423 1.1098545 -409.68569 0 90000 -409.6857 -409.6857 -0.95748358 -3.03054 0.15316151 0.0049277142 -409.6857 0 90100 -409.6857 -409.6857 -0.0019047077 -1.742931e-05 -0.011799414 0.0061027206 -409.6857 0 90200 -409.6857 -409.6857 0.0017539273 0.022956517 -0.0095211941 -0.008173541 -409.6857 0 90300 -409.6857 -409.6857 -1.9929703e-05 -0.00039946528 -0.00019585591 0.00053553208 -409.6857 0 90400 -409.6857 -409.6857 -2.2081535e-06 -3.7383416e-06 -3.0793475e-06 1.9322844e-07 -409.6857 0 90490 -409.6857 -409.6857 -1.9127499e-08 -1.7627903e-08 -1.460011e-08 -2.5154485e-08 -409.6857 0 Loop time of 1.5414 on 1 procs for 770 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.682505953 -409.685695223 -409.685695223 Force two-norm initial, final = 0.791774 3.40734e-11 Force max component initial, final = 0.746803 2.1561e-11 Final line search alpha, max atom move = 1 2.1561e-11 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.279 | 1.279 | 1.279 | 0.0 | 82.98 Neigh | 0.033228 | 0.033228 | 0.033228 | 0.0 | 2.16 Comm | 0.032368 | 0.032368 | 0.032368 | 0.0 | 2.10 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.00073624 | 0.00073624 | 0.00073624 | 0.0 | 0.05 Other | | 0.1959 | | | 12.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4275 ave 4275 max 4275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19524 ave 19524 max 19524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19524 Ave neighs/atom = 168.31 Neighbor list builds = 77 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 : 90490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90490 -409.62841 -409.62841 217.85682 -121.61225 50.495655 724.68705 -409.62841 0 90500 -409.63018 -409.63018 314.187 225.72724 449.82557 267.0082 -409.63018 0 90600 -409.63063 -409.63063 -2.4236386 -5.0862937 3.5392319 -5.723854 -409.63063 0 90700 -409.63064 -409.63064 0.054234383 0.039646938 0.087435029 0.035621183 -409.63064 0 90800 -409.63064 -409.63064 0.0038803062 -0.034657885 -0.026150147 0.072448951 -409.63064 0 90900 -409.63064 -409.63064 -5.6002941e-05 -0.00022269028 4.2511026e-05 1.2170434e-05 -409.63064 0 91000 -409.63064 -409.63064 1.4195631e-07 4.5540429e-07 1.9336236e-07 -2.2289773e-07 -409.63064 0 91100 -409.63064 -409.63064 -2.8056934e-09 -2.146648e-09 -5.4661798e-09 -8.0425247e-10 -409.63064 0 91118 -409.63064 -409.63064 2.1808955e-09 1.0009224e-09 1.7159843e-09 3.8257797e-09 -409.63064 0 Loop time of 1.29222 on 1 procs for 628 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.628411324 -409.630639248 -409.630639248 Force two-norm initial, final = 0.658125 3.88748e-12 Force max component initial, final = 0.62138 3.28025e-12 Final line search alpha, max atom move = 1 3.28025e-12 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1188 | 1.1188 | 1.1188 | 0.0 | 86.58 Neigh | 0.059675 | 0.059675 | 0.059675 | 0.0 | 4.62 Comm | 0.031628 | 0.031628 | 0.031628 | 0.0 | 2.45 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00063539 | 0.00063539 | 0.00063539 | 0.0 | 0.05 Other | | 0.08133 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4276 ave 4276 max 4276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91118 -409.58761 -409.58761 158.61873 -90.852109 20.959662 545.74863 -409.58761 0 91200 -409.58887 -409.58887 0.50033718 -9.0131156 7.5451121 2.969015 -409.58887 0 91300 -409.58888 -409.58888 -1.1116043 -1.4793716 -2.7553914 0.89994996 -409.58888 0 91400 -409.58888 -409.58888 -0.43489578 0.5660553 -0.62793165 -1.242811 -409.58888 0 91500 -409.58888 -409.58888 0.055180823 0.35864177 0.072212811 -0.26531212 -409.58888 0 91600 -409.58888 -409.58888 0.050102524 0.028101636 0.078391496 0.04381444 -409.58888 0 91700 -409.58888 -409.58888 0.0025793526 -0.0068762413 0.0080279936 0.0065863054 -409.58888 0 91800 -409.58888 -409.58888 0.00033425972 0.00014241125 0.00067570452 0.00018466339 -409.58888 0 91900 -409.58888 -409.58888 -9.2343219e-09 2.3887129e-08 3.5987585e-08 -8.7577679e-08 -409.58888 0 92000 -409.58888 -409.58888 -2.4110658e-09 -1.1764537e-09 -1.6770565e-09 -4.3796873e-09 -409.58888 0 92051 -409.58888 -409.58888 1.1035526e-10 -2.1525707e-10 -3.6874923e-10 9.150721e-10 -409.58888 0 Loop time of 1.80205 on 1 procs for 933 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.587605969 -409.588877461 -409.588877461 Force two-norm initial, final = 0.494757 1.32245e-12 Force max component initial, final = 0.468062 7.84778e-13 Final line search alpha, max atom move = 1 7.84778e-13 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5664 | 1.5664 | 1.5664 | 0.0 | 86.92 Neigh | 0.042117 | 0.042117 | 0.042117 | 0.0 | 2.34 Comm | 0.045203 | 0.045203 | 0.045203 | 0.0 | 2.51 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.01 Modify | 0.00089669 | 0.00089669 | 0.00089669 | 0.0 | 0.05 Other | | 0.1473 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4285 ave 4285 max 4285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92051 -409.55926 -409.55926 100.6632 -62.527253 1.5874297 362.92943 -409.55926 0 92100 -409.55982 -409.55982 -3.1288462 11.979023 -5.5903115 -15.77525 -409.55982 0 92200 -409.55984 -409.55984 -0.11257538 -1.6324321 -1.2171274 2.5118334 -409.55984 0 92300 -409.55984 -409.55984 0.025458764 0.10317229 0.18206682 -0.20886281 -409.55984 0 92400 -409.55984 -409.55984 -0.014863475 0.10149363 0.005032394 -0.15111645 -409.55984 0 92500 -409.55984 -409.55984 -0.029652152 -0.06699079 0.016745516 -0.038711183 -409.55984 0 92600 -409.55984 -409.55984 -0.0073859919 -0.051827945 0.020757429 0.0089125404 -409.55984 0 92700 -409.55984 -409.55984 -0.004467861 -0.011115658 0.0037452316 -0.0060331569 -409.55984 0 92800 -409.55984 -409.55984 -8.1464705e-05 -7.2467469e-05 -7.1547656e-05 -0.00010037899 -409.55984 0 92900 -409.55984 -409.55984 4.6997328e-08 3.7700969e-08 5.6242411e-08 4.7048602e-08 -409.55984 0 93000 -409.55984 -409.55984 -2.5081598e-08 -2.4080804e-08 -1.1471485e-08 -3.9692505e-08 -409.55984 0 93023 -409.55984 -409.55984 -7.2590571e-11 -3.8634754e-09 -6.6309503e-09 1.0276654e-08 -409.55984 0 Loop time of 1.77847 on 1 procs for 972 steps with 116 atoms 59.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.559258791 -409.559836201 -409.559836201 Force two-norm initial, final = 0.329138 1.18757e-11 Force max component initial, final = 0.311321 8.81503e-12 Final line search alpha, max atom move = 1 8.81503e-12 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5717 | 1.5717 | 1.5717 | 0.0 | 88.37 Neigh | 0.057318 | 0.057318 | 0.057318 | 0.0 | 3.22 Comm | 0.038779 | 0.038779 | 0.038779 | 0.0 | 2.18 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.01 Modify | 0.001044 | 0.001044 | 0.001044 | 0.0 | 0.06 Other | | 0.1094 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4286 ave 4286 max 4286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 38 Dangerous builds = 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 : 93023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93023 -409.54399 -409.54399 91.571808 60.274991 -1.323135 215.76357 -409.54399 0 93100 -409.54419 -409.54419 -3.48967 -5.3387514 -4.4880459 -0.64221264 -409.54419 0 93200 -409.5442 -409.5442 -1.9202186 -2.5253259 -3.1001374 -0.1351925 -409.5442 0 93300 -409.5442 -409.5442 -2.0043258 -3.6765679 -2.2433236 -0.093085767 -409.5442 0 93400 -409.5442 -409.5442 -0.82322908 -2.1171146 1.1436476 -1.4962202 -409.5442 0 93500 -409.5442 -409.5442 -0.54948297 -1.0548215 -0.3178872 -0.2757402 -409.5442 0 93600 -409.5442 -409.5442 -0.34452276 -0.42162969 -0.10729587 -0.50464274 -409.5442 0 93700 -409.5442 -409.5442 -0.11682513 0.17547589 -0.014587924 -0.51136336 -409.5442 0 93800 -409.5442 -409.5442 0.10077424 0.10644559 0.089753859 0.10612326 -409.5442 0 93807 -409.5442 -409.5442 -0.0050022156 -0.023186674 0.010238665 -0.0020586388 -409.5442 0 Loop time of 1.00915 on 1 procs for 784 steps with 116 atoms 80.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.54398849 -409.544202373 -409.544202373 Force two-norm initial, final = 0.200114 2.38475e-05 Force max component initial, final = 0.185103 1.9893e-05 Final line search alpha, max atom move = 1 1.9893e-05 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89746 | 0.89746 | 0.89746 | 0.0 | 88.93 Neigh | 0.014196 | 0.014196 | 0.014196 | 0.0 | 1.41 Comm | 0.023199 | 0.023199 | 0.023199 | 0.0 | 2.30 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00079083 | 0.00079083 | 0.00079083 | 0.0 | 0.08 Other | | 0.07335 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4294 ave 4294 max 4294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93807 -409.54288 -409.54288 4.0385021 1.7963861 -6.6157458 16.934866 -409.54288 0 93900 -409.54289 -409.54289 1.5898418 0.46771225 1.4149321 2.8868809 -409.54289 0 94000 -409.54289 -409.54289 0.12582503 0.14341851 0.25950656 -0.025449976 -409.54289 0 94100 -409.54289 -409.54289 0.0071795935 -0.00053699496 0.019569192 0.0025065837 -409.54289 0 94200 -409.54289 -409.54289 -9.0204744e-06 -1.5952214e-05 -2.1463123e-06 -8.9628971e-06 -409.54289 0 94300 -409.54289 -409.54289 2.4508161e-08 -4.5106468e-08 1.1697128e-07 1.6596735e-09 -409.54289 0 94400 -409.54289 -409.54289 -8.0921774e-09 -1.4163494e-10 -1.2793744e-08 -1.1341153e-08 -409.54289 0 94500 -409.54289 -409.54289 -2.1288104e-11 -1.0134335e-08 3.923938e-09 6.1465322e-09 -409.54289 0 94550 -409.54289 -409.54289 -2.0850845e-09 -6.9801629e-09 -4.1317847e-09 4.8566943e-09 -409.54289 0 Loop time of 1.09492 on 1 procs for 743 steps with 116 atoms 72.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.542880746 -409.542890223 -409.542890223 Force two-norm initial, final = 0.0194563 8.25788e-12 Force max component initial, final = 0.0145298 5.98887e-12 Final line search alpha, max atom move = 1 5.98887e-12 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93699 | 0.93699 | 0.93699 | 0.0 | 85.58 Neigh | 0.0045888 | 0.0045888 | 0.0045888 | 0.0 | 0.42 Comm | 0.022788 | 0.022788 | 0.022788 | 0.0 | 2.08 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.01 Modify | 0.00082159 | 0.00082159 | 0.00082159 | 0.0 | 0.08 Other | | 0.1296 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4285 ave 4285 max 4285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94550 -409.55565 -409.55565 -88.250137 -74.28266 -3.107065 -187.36069 -409.55565 0 94600 -409.55582 -409.55582 0.80392458 1.9538227 -3.5458568 4.0038078 -409.55582 0 94700 -409.55582 -409.55582 -0.26970903 -1.9863208 3.0760696 -1.8988758 -409.55582 0 94800 -409.55582 -409.55582 0.14715647 0.15591353 0.21143639 0.074119502 -409.55582 0 94900 -409.55582 -409.55582 0.035262141 0.057094708 0.028629322 0.020062394 -409.55582 0 95000 -409.55582 -409.55582 0.0018765436 0.0007302165 0.0031467476 0.0017526667 -409.55582 0 95100 -409.55582 -409.55582 6.8078944e-06 4.1890911e-07 1.1875765e-05 8.1290092e-06 -409.55582 0 95200 -409.55582 -409.55582 8.2593022e-08 -1.1435905e-07 1.8941431e-07 1.727238e-07 -409.55582 0 95223 -409.55582 -409.55582 -4.4491069e-09 2.1860526e-09 -5.8682873e-09 -9.6650862e-09 -409.55582 0 Loop time of 0.88693 on 1 procs for 673 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.555653332 -409.555820561 -409.555820561 Force two-norm initial, final = 0.179713 2.01154e-11 Force max component initial, final = 0.160753 8.29231e-12 Final line search alpha, max atom move = 1 8.29231e-12 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77442 | 0.77442 | 0.77442 | 0.0 | 87.31 Neigh | 0.0092671 | 0.0092671 | 0.0092671 | 0.0 | 1.04 Comm | 0.033283 | 0.033283 | 0.033283 | 0.0 | 3.75 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00073624 | 0.00073624 | 0.00073624 | 0.0 | 0.08 Other | | 0.06908 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4284 ave 4284 max 4284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 18 Dangerous builds = 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 : 95223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95223 -409.58196 -409.58196 -89.45092 61.264154 -7.9085415 -321.70837 -409.58196 0 95300 -409.58243 -409.58243 0.83614126 2.9386801 -2.520412 2.0901558 -409.58243 0 95400 -409.58244 -409.58244 -2.8159737 -2.5764719 -4.3535605 -1.5178888 -409.58244 0 95500 -409.58244 -409.58244 -0.93372394 -1.0229881 -1.2097051 -0.56847865 -409.58244 0 95600 -409.58244 -409.58244 -0.030609351 -0.074115603 -0.047214706 0.029502254 -409.58244 0 95700 -409.58244 -409.58244 -0.0098784314 -0.00301296 -0.01191796 -0.014704374 -409.58244 0 95791 -409.58244 -409.58244 3.390825e-06 1.5191192e-05 -2.1719996e-05 1.6701279e-05 -409.58244 0 Loop time of 0.771572 on 1 procs for 568 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.581964779 -409.582435871 -409.582435871 Force two-norm initial, final = 0.292708 7.71928e-08 Force max component initial, final = 0.275997 1.86322e-08 Final line search alpha, max atom move = 1 1.86322e-08 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6702 | 0.6702 | 0.6702 | 0.0 | 86.86 Neigh | 0.02159 | 0.02159 | 0.02159 | 0.0 | 2.80 Comm | 0.019272 | 0.019272 | 0.019272 | 0.0 | 2.50 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.01 Modify | 0.00064254 | 0.00064254 | 0.00064254 | 0.0 | 0.08 Other | | 0.05976 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4283 ave 4283 max 4283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19546 ave 19546 max 19546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19546 Ave neighs/atom = 168.5 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95791 -409.62067 -409.62067 -131.47093 90.050948 -4.2378856 -480.22586 -409.62067 0 95800 -409.62145 -409.62145 234.02009 208.67549 305.06953 188.31525 -409.62145 0 95900 -409.62172 -409.62172 7.5421194 13.562462 -0.73511009 9.7990063 -409.62172 0 96000 -409.62172 -409.62172 -0.0096960241 -0.17892592 0.79472782 -0.64488998 -409.62172 0 96100 -409.62172 -409.62172 0.023092124 -0.014674176 0.0017004173 0.082250131 -409.62172 0 96200 -409.62172 -409.62172 4.677807e-05 0.0027380283 -0.0024041543 -0.00019353979 -409.62172 0 96300 -409.62172 -409.62172 1.7626544e-09 1.0077818e-09 -2.5642725e-09 6.8444539e-09 -409.62172 0 96400 -409.62172 -409.62172 1.2274848e-08 3.8703923e-09 2.1305438e-08 1.1648714e-08 -409.62172 0 96442 -409.62172 -409.62172 -3.5827388e-10 2.112505e-10 -1.810395e-10 -1.1050326e-09 -409.62172 0 Loop time of 0.694434 on 1 procs for 651 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 = -409.620673607 -409.621724036 -409.621724036 Force two-norm initial, final = 0.436404 1.73884e-12 Force max component initial, final = 0.411948 9.47964e-13 Final line search alpha, max atom move = 1 9.47964e-13 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58597 | 0.58597 | 0.58597 | 0.0 | 84.38 Neigh | 0.023678 | 0.023678 | 0.023678 | 0.0 | 3.41 Comm | 0.020708 | 0.020708 | 0.020708 | 0.0 | 2.98 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.00067878 | 0.00067878 | 0.00067878 | 0.0 | 0.10 Other | | 0.06323 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19538 ave 19538 max 19538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19538 Ave neighs/atom = 168.431 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 : 96442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96442 -409.67212 -409.67212 -208.18963 103.60393 -70.235201 -657.93762 -409.67212 0 96500 -409.67404 -409.67404 17.995864 4.6480301 11.375474 37.964087 -409.67404 0 96600 -409.67413 -409.67413 0.14346603 1.4661993 -1.5060819 0.47028069 -409.67413 0 96700 -409.67413 -409.67413 0.24709248 0.55730659 0.13233533 0.051635512 -409.67413 0 96800 -409.67413 -409.67413 -2.360086e-05 0.015134903 -0.0099228667 -0.0052828388 -409.67413 0 96900 -409.67413 -409.67413 1.3432827e-07 -1.2655982e-06 -6.7320014e-07 2.3417832e-06 -409.67413 0 96952 -409.67413 -409.67413 -8.5222947e-08 -1.8914962e-07 -5.5767076e-08 -1.075215e-08 -409.67413 0 Loop time of 0.81205 on 1 procs for 510 steps with 116 atoms 67.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.672116912 -409.674130013 -409.674130013 Force two-norm initial, final = 0.598217 2.23514e-10 Force max component initial, final = 0.564304 1.62175e-10 Final line search alpha, max atom move = 1 1.62175e-10 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67655 | 0.67655 | 0.67655 | 0.0 | 83.31 Neigh | 0.029427 | 0.029427 | 0.029427 | 0.0 | 3.62 Comm | 0.017178 | 0.017178 | 0.017178 | 0.0 | 2.12 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.01 Modify | 0.0005362 | 0.0005362 | 0.0005362 | 0.0 | 0.07 Other | | 0.08826 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4280 ave 4280 max 4280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19546 ave 19546 max 19546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19546 Ave neighs/atom = 168.5 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96952 -409.73654 -409.73654 -210.20757 143.46312 -0.86673588 -773.21908 -409.73654 0 97000 -409.73924 -409.73924 -2.9921109 -1.3580789 -5.8304086 -1.7878453 -409.73924 0 97100 -409.73933 -409.73933 1.0913062 -2.5572275 6.3227115 -0.49156558 -409.73933 0 97200 -409.73933 -409.73933 1.8005739 1.4389106 1.298954 2.663857 -409.73933 0 97300 -409.73933 -409.73933 -0.074250848 -0.096725637 -0.024669696 -0.10135721 -409.73933 0 97400 -409.73933 -409.73933 -0.0016488351 -0.00095717426 -0.0020074856 -0.0019818454 -409.73933 0 97500 -409.73933 -409.73933 -1.5854293e-05 -0.00010905144 0.00011472599 -5.3237433e-05 -409.73933 0 97600 -409.73933 -409.73933 -1.730484e-07 -1.6028322e-07 -3.1523459e-07 -4.3627407e-08 -409.73933 0 97700 -409.73933 -409.73933 -2.060249e-09 -5.1384684e-09 -2.6570921e-09 1.6148136e-09 -409.73933 0 97800 -409.73933 -409.73933 -6.6879933e-10 -2.1835646e-09 -4.0443591e-10 5.816025e-10 -409.73933 0 97900 -409.73933 -409.73933 5.6825323e-10 -6.7914297e-10 -1.2643494e-09 3.648252e-09 -409.73933 0 97956 -409.73933 -409.73933 -1.9672601e-09 2.752002e-09 -3.8918938e-09 -4.7618885e-09 -409.73933 0 Loop time of 2.17692 on 1 procs for 1004 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.736537726 -409.739332031 -409.739332031 Force two-norm initial, final = 0.702707 6.03347e-12 Force max component initial, final = 0.663021 4.08362e-12 Final line search alpha, max atom move = 1 4.08362e-12 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8823 | 1.8823 | 1.8823 | 0.0 | 86.47 Neigh | 0.030908 | 0.030908 | 0.030908 | 0.0 | 1.42 Comm | 0.07558 | 0.07558 | 0.07558 | 0.0 | 3.47 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.0010753 | 0.0010753 | 0.0010753 | 0.0 | 0.05 Other | | 0.1868 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4279 ave 4279 max 4279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 97956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97956 -409.81235 -409.81235 -242.97761 161.3437 6.1720868 -896.44861 -409.81235 0 98000 -409.81595 -409.81595 -101.01689 -97.137761 -135.08323 -70.829695 -409.81595 0 98100 -409.81616 -409.81616 -4.9349535 -3.8161788 -8.9853452 -2.0033366 -409.81616 0 98200 -409.81616 -409.81616 -1.4784726 -3.0438108 0.67714008 -2.0687471 -409.81616 0 98300 -409.81616 -409.81616 -0.77708887 0.20087536 -1.8143061 -0.71783583 -409.81616 0 98400 -409.81616 -409.81616 0.025870394 0.057393772 0.0051241785 0.015093231 -409.81616 0 98500 -409.81616 -409.81616 0.0036374227 -0.0073809442 0.0063838421 0.01190937 -409.81616 0 98600 -409.81616 -409.81616 0.00052862766 0.0021379311 0.00025109684 -0.00080314495 -409.81616 0 98634 -409.81616 -409.81616 0.0023945345 0.0016029949 0.0031831565 0.0023974522 -409.81616 0 Loop time of 1.43512 on 1 procs for 678 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.812354809 -409.816162536 -409.816162536 Force two-norm initial, final = 0.814364 3.97578e-06 Force max component initial, final = 0.768502 2.72819e-06 Final line search alpha, max atom move = 1 2.72819e-06 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.128 | 1.128 | 1.128 | 0.0 | 78.60 Neigh | 0.11841 | 0.11841 | 0.11841 | 0.0 | 8.25 Comm | 0.046659 | 0.046659 | 0.046659 | 0.0 | 3.25 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.01 Modify | 0.00068045 | 0.00068045 | 0.00068045 | 0.0 | 0.05 Other | | 0.1412 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98634 -409.89925 -409.89925 -320.00636 137.89748 18.462957 -1116.3795 -409.89925 0 98700 -409.90454 -409.90454 -19.270411 -69.88445 17.216392 -5.1431768 -409.90454 0 98800 -409.90474 -409.90474 -11.035649 -5.2708554 -18.081904 -9.7541863 -409.90474 0 98900 -409.90474 -409.90474 -0.67471718 -0.45178382 -0.94049888 -0.63186884 -409.90474 0 99000 -409.90474 -409.90474 -0.035107045 -0.022152079 -0.032043637 -0.05112542 -409.90474 0 99100 -409.90474 -409.90474 0.00084121245 0.0013958336 0.00170375 -0.00057594619 -409.90474 0 99200 -409.90474 -409.90474 1.4361959e-05 3.1260305e-05 2.5013856e-05 -1.3188285e-05 -409.90474 0 99300 -409.90474 -409.90474 3.1683622e-07 5.65913e-07 7.9296889e-07 -4.0837322e-07 -409.90474 0 99400 -409.90474 -409.90474 -5.1726354e-07 -2.750156e-07 -1.9926043e-07 -1.0775146e-06 -409.90474 0 99483 -409.90474 -409.90474 -5.399356e-08 -7.2527317e-08 1.2000894e-09 -9.0653452e-08 -409.90474 0 Loop time of 1.80831 on 1 procs for 849 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.899249868 -409.904742956 -409.904742956 Force two-norm initial, final = 1.00119 9.97183e-11 Force max component initial, final = 0.95678 7.77064e-11 Final line search alpha, max atom move = 1 7.77064e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5107 | 1.5107 | 1.5107 | 0.0 | 83.54 Neigh | 0.10129 | 0.10129 | 0.10129 | 0.0 | 5.60 Comm | 0.027386 | 0.027386 | 0.027386 | 0.0 | 1.51 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00086808 | 0.00086808 | 0.00086808 | 0.0 | 0.05 Other | | 0.1679 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4285 ave 4285 max 4285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 88 Dangerous builds = 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 : 99483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99483 -409.99728 -409.99728 -360.23202 102.49148 21.926771 -1205.1143 -409.99728 0 99500 -410.00308 -410.00308 79.903742 77.105882 155.21075 7.3945916 -410.00308 0 99600 -410.00384 -410.00384 -11.796253 6.6169625 -50.829585 8.8238646 -410.00384 0 99700 -410.00385 -410.00385 0.84842809 0.84070544 0.8283862 0.87619264 -410.00385 0 99800 -410.00385 -410.00385 -0.14204427 0.29597898 -0.78338067 0.061268874 -410.00385 0 99900 -410.00386 -410.00386 -0.026348384 0.43593185 -0.44129451 -0.073682495 -410.00386 0 100000 -410.00386 -410.00386 -0.00064162544 -0.024945476 0.012992545 0.010028054 -410.00386 0 100100 -410.00386 -410.00386 -0.0031106926 -0.0061992833 -0.0034761127 0.00034331828 -410.00386 0 100200 -410.00386 -410.00386 0.0010468325 0.0019296081 0.0016116284 -0.00040073914 -410.00386 0 100300 -410.00386 -410.00386 2.4865177e-07 6.0755406e-07 -1.3189447e-07 2.7029573e-07 -410.00386 0 100400 -410.00386 -410.00386 -1.259901e-09 -7.5436677e-09 -3.8958532e-09 7.6598179e-09 -410.00386 0 100463 -410.00386 -410.00386 -3.8863568e-09 -7.5771235e-09 -2.1792181e-09 -1.9027289e-09 -410.00386 0 Loop time of 1.45648 on 1 procs for 980 steps with 116 atoms 65.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.997275306 -410.003855103 -410.003855103 Force two-norm initial, final = 1.07826 7.34246e-12 Force max component initial, final = 1.03247 6.48797e-12 Final line search alpha, max atom move = 1 6.48797e-12 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2306 | 1.2306 | 1.2306 | 0.0 | 84.49 Neigh | 0.06152 | 0.06152 | 0.06152 | 0.0 | 4.22 Comm | 0.041778 | 0.041778 | 0.041778 | 0.0 | 2.87 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.01 Modify | 0.00096369 | 0.00096369 | 0.00096369 | 0.0 | 0.07 Other | | 0.1214 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 90 Dangerous builds = 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 : 100463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100463 -410.10347 -410.10347 -342.75309 102.88068 46.108834 -1177.2488 -410.10347 0 100500 -410.10995 -410.10995 -107.13693 -22.058746 -131.78302 -167.56902 -410.10995 0 100600 -410.11022 -410.11022 2.2431045 -4.6244087 1.2858099 10.067912 -410.11022 0 100700 -410.11023 -410.11023 -0.17792592 -0.18944031 -0.085217624 -0.25911982 -410.11023 0 100800 -410.11023 -410.11023 0.0035243639 -0.090973313 0.069452231 0.032094174 -410.11023 0 100900 -410.11023 -410.11023 -5.719595e-05 -8.9433153e-05 -8.2166535e-05 1.1838033e-08 -410.11023 0 101000 -410.11023 -410.11023 -2.2011631e-07 1.1291014e-05 -9.9515495e-06 -1.999813e-06 -410.11023 0 101025 -410.11023 -410.11023 5.8633968e-08 1.4451077e-06 1.0722263e-06 -2.3414321e-06 -410.11023 0 Loop time of 1.22518 on 1 procs for 562 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.103467896 -410.110231182 -410.110231182 Force two-norm initial, final = 1.05902 2.55435e-09 Force max component initial, final = 1.00823 2.00568e-09 Final line search alpha, max atom move = 1 2.00568e-09 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99804 | 0.99804 | 0.99804 | 0.0 | 81.46 Neigh | 0.073326 | 0.073326 | 0.073326 | 0.0 | 5.98 Comm | 0.047721 | 0.047721 | 0.047721 | 0.0 | 3.90 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00058913 | 0.00058913 | 0.00058913 | 0.0 | 0.05 Other | | 0.1054 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 95 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 : 101025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101025 -410.21275 -410.21275 -327.86381 60.620074 55.280899 -1099.4924 -410.21275 0 101100 -410.21956 -410.21956 28.362864 55.786067 15.148224 14.154301 -410.21956 0 101200 -410.21962 -410.21962 -1.6576071 -2.3404814 -0.12436169 -2.5079782 -410.21962 0 101300 -410.21963 -410.21963 -0.39195855 -0.46187511 -0.84488619 0.13088566 -410.21963 0 101400 -410.21963 -410.21963 0.11722425 0.1362291 0.073916263 0.1415274 -410.21963 0 101500 -410.21963 -410.21963 -0.0019100222 0.036672929 -0.020548217 -0.021854779 -410.21963 0 101542 -410.21963 -410.21963 -0.0001713269 -0.0013029615 -0.00045195656 0.0012409374 -410.21963 0 Loop time of 1.21517 on 1 procs for 517 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.212754092 -410.21962591 -410.21962591 Force two-norm initial, final = 0.993799 2.76513e-06 Force max component initial, final = 0.941313 1.11491e-06 Final line search alpha, max atom move = 1 1.11491e-06 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0044 | 1.0044 | 1.0044 | 0.0 | 82.65 Neigh | 0.067629 | 0.067629 | 0.067629 | 0.0 | 5.57 Comm | 0.023043 | 0.023043 | 0.023043 | 0.0 | 1.90 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00059628 | 0.00059628 | 0.00059628 | 0.0 | 0.05 Other | | 0.1195 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4266 ave 4266 max 4266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 73 Dangerous builds = 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 : 101542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101542 -410.32003 -410.32003 -270.62986 69.974702 131.15923 -1013.0235 -410.32003 0 101600 -410.3256 -410.3256 5.2291566 -9.6953719 25.904754 -0.521912 -410.3256 0 101700 -410.32575 -410.32575 6.634123 11.897284 -0.033816005 8.0389007 -410.32575 0 101800 -410.32576 -410.32576 -1.5179063 -2.2904874 -2.7878152 0.52458377 -410.32576 0 101900 -410.32576 -410.32576 -0.25915784 -0.19372416 -0.2731737 -0.31057566 -410.32576 0 102000 -410.32576 -410.32576 0.033829023 0.069727556 0.16372469 -0.13196517 -410.32576 0 102013 -410.32576 -410.32576 -0.021510337 -0.028203491 -0.086857314 0.050529794 -410.32576 0 Loop time of 1.25086 on 1 procs for 471 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.320027017 -410.325756811 -410.325756811 Force two-norm initial, final = 0.923963 9.43391e-05 Force max component initial, final = 0.866989 7.43124e-05 Final line search alpha, max atom move = 1 7.43124e-05 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90134 | 0.90134 | 0.90134 | 0.0 | 72.06 Neigh | 0.17185 | 0.17185 | 0.17185 | 0.0 | 13.74 Comm | 0.033875 | 0.033875 | 0.033875 | 0.0 | 2.71 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00063181 | 0.00063181 | 0.00063181 | 0.0 | 0.05 Other | | 0.143 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4267 ave 4267 max 4267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 130 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 : 102013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102013 -410.4169 -410.4169 -229.86327 3.5213885 175.99478 -869.10599 -410.4169 0 102100 -410.42156 -410.42156 71.711628 107.92285 115.97365 -8.7616122 -410.42156 0 102200 -410.4216 -410.4216 1.0754106 1.4537008 1.1786439 0.59388707 -410.4216 0 102300 -410.4216 -410.4216 0.07362952 0.21735632 0.16921881 -0.16568658 -410.4216 0 102400 -410.4216 -410.4216 -0.091128126 -0.045410912 -0.060799527 -0.16717394 -410.4216 0 102500 -410.4216 -410.4216 -3.0932309e-05 0.00040023013 0.00067048728 -0.0011635143 -410.4216 0 102534 -410.4216 -410.4216 -1.7732035e-06 -5.9326464e-06 5.8143456e-07 3.1601345e-08 -410.4216 0 Loop time of 0.991722 on 1 procs for 521 steps with 116 atoms 64.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.416901535 -410.421599448 -410.421599448 Force two-norm initial, final = 0.802413 5.4636e-08 Force max component initial, final = 0.743628 1.37152e-08 Final line search alpha, max atom move = 1 1.37152e-08 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83028 | 0.83028 | 0.83028 | 0.0 | 83.72 Neigh | 0.06962 | 0.06962 | 0.06962 | 0.0 | 7.02 Comm | 0.020469 | 0.020469 | 0.020469 | 0.0 | 2.06 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00064921 | 0.00064921 | 0.00064921 | 0.0 | 0.07 Other | | 0.07059 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4276 ave 4276 max 4276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102534 -410.49732 -410.49732 -184.14365 -86.907376 230.18328 -695.70685 -410.49732 0 102600 -410.50024 -410.50024 15.777395 17.943203 26.144473 3.2445099 -410.50024 0 102700 -410.5003 -410.5003 -0.22399381 -0.4577171 0.09972743 -0.31399176 -410.5003 0 102800 -410.5003 -410.5003 -1.4103077 -0.54707163 -0.25442187 -3.4294297 -410.5003 0 102900 -410.5003 -410.5003 -0.0062904817 0.44008555 -0.3276224 -0.1313346 -410.5003 0 103000 -410.5003 -410.5003 -0.058155821 -0.033664551 -0.072618349 -0.068184564 -410.5003 0 103100 -410.5003 -410.5003 -0.0029273077 -0.0016636139 -0.003827951 -0.0032903582 -410.5003 0 103200 -410.5003 -410.5003 -0.00060273219 -0.00057290968 -0.0012268627 -8.4241764e-06 -410.5003 0 103300 -410.5003 -410.5003 -2.9967584e-07 5.7704373e-06 -9.3399029e-06 2.6704381e-06 -410.5003 0 103400 -410.5003 -410.5003 5.5210211e-09 8.4002819e-09 1.7739731e-08 -9.5769496e-09 -410.5003 0 103500 -410.5003 -410.5003 -6.1418619e-10 1.9113538e-10 -7.8694522e-10 -1.2467487e-09 -410.5003 0 103600 -410.5003 -410.5003 -1.343676e-09 -2.5090154e-09 -6.3079258e-10 -8.9122005e-10 -410.5003 0 103635 -410.5003 -410.5003 -3.3265779e-09 -3.9750572e-09 5.5546855e-10 -6.560145e-09 -410.5003 0 Loop time of 1.9776 on 1 procs for 1101 steps with 116 atoms 64.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.497324597 -410.500301887 -410.500301887 Force two-norm initial, final = 0.666643 6.73209e-12 Force max component initial, final = 0.595124 5.61292e-12 Final line search alpha, max atom move = 1 5.61292e-12 Iterations, force evaluations = 1101 2202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6431 | 1.6431 | 1.6431 | 0.0 | 83.08 Neigh | 0.030302 | 0.030302 | 0.030302 | 0.0 | 1.53 Comm | 0.069686 | 0.069686 | 0.069686 | 0.0 | 3.52 Output | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 0.01 Modify | 0.0012884 | 0.0012884 | 0.0012884 | 0.0 | 0.07 Other | | 0.233 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4277 ave 4277 max 4277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 57 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103635 -410.55464 -410.55464 -164.83332 -216.47048 286.30032 -564.32982 -410.55464 0 103700 -410.55636 -410.55636 3.9100426 3.5359583 29.750552 -21.556382 -410.55636 0 103800 -410.5564 -410.5564 -0.018973512 -0.15048943 1.1756423 -1.0820734 -410.5564 0 103900 -410.5564 -410.5564 -0.036955382 -0.19822291 0.023155089 0.064201673 -410.5564 0 104000 -410.5564 -410.5564 0.035626701 0.0096457886 0.0078283793 0.089405936 -410.5564 0 104082 -410.5564 -410.5564 1.8536649e-06 -4.7012396e-05 7.9394987e-05 -2.6821597e-05 -410.5564 0 Loop time of 0.86235 on 1 procs for 447 steps with 116 atoms 60.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.55464366 -410.556396745 -410.556396745 Force two-norm initial, final = 0.593416 8.44237e-08 Force max component initial, final = 0.482668 6.78793e-08 Final line search alpha, max atom move = 1 6.78793e-08 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68956 | 0.68956 | 0.68956 | 0.0 | 79.96 Neigh | 0.056228 | 0.056228 | 0.056228 | 0.0 | 6.52 Comm | 0.016892 | 0.016892 | 0.016892 | 0.0 | 1.96 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 0.06 Other | | 0.09905 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 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 : 104082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104082 -410.5865 -410.5865 -87.561745 -296.91983 337.21011 -302.97551 -410.5865 0 104100 -410.58702 -410.58702 -2.8039518 5.0137169 -0.45928993 -12.966282 -410.58702 0 104200 -410.58709 -410.58709 -2.2155167 0.18495927 -6.2273839 -0.60412541 -410.58709 0 104300 -410.58709 -410.58709 1.2247616 2.043351 0.11935305 1.5115807 -410.58709 0 104400 -410.58709 -410.58709 0.59097632 1.4063568 -0.5053867 0.87195889 -410.58709 0 104500 -410.58709 -410.58709 0.0024838101 0.024584263 -0.00824427 -0.0088885632 -410.58709 0 104516 -410.58709 -410.58709 0.0068729314 -0.013515067 -0.048731049 0.08286491 -410.58709 0 Loop time of 0.960313 on 1 procs for 434 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.586498431 -410.587087923 -410.587087923 Force two-norm initial, final = 0.471665 8.3283e-05 Force max component initial, final = 0.288376 7.08712e-05 Final line search alpha, max atom move = 1 7.08712e-05 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82425 | 0.82425 | 0.82425 | 0.0 | 85.83 Neigh | 0.025702 | 0.025702 | 0.025702 | 0.0 | 2.68 Comm | 0.014249 | 0.014249 | 0.014249 | 0.0 | 1.48 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.0004735 | 0.0004735 | 0.0004735 | 0.0 | 0.05 Other | | 0.09554 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4279 ave 4279 max 4279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 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 : 104516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104516 -410.5932 -410.5932 -19.492274 -359.97075 362.76678 -61.272851 -410.5932 0 104600 -410.59334 -410.59334 -0.90383485 -1.7577943 0.094602676 -1.048313 -410.59334 0 104700 -410.59334 -410.59334 -1.0087649 -0.32585855 -0.69877912 -2.001657 -410.59334 0 104800 -410.59334 -410.59334 -2.1226017 -2.6771659 -1.6879674 -2.0026717 -410.59334 0 104900 -410.59334 -410.59334 -0.26789454 -0.29873757 -0.14553601 -0.35941003 -410.59334 0 105000 -410.59334 -410.59334 -0.41106526 -0.96683961 0.18250104 -0.44885721 -410.59334 0 105100 -410.59334 -410.59334 -0.37619576 -0.5713279 -0.2153835 -0.34187589 -410.59334 0 105200 -410.59334 -410.59334 -0.016169302 -0.029313524 -0.0015548214 -0.017639561 -410.59334 0 105300 -410.59334 -410.59334 6.6999091e-05 -0.00093767957 -0.0013735309 0.0025122077 -410.59334 0 105400 -410.59334 -410.59334 0.00014592293 0.00016562622 0.0001370282 0.00013511436 -410.59334 0 105500 -410.59334 -410.59334 -5.5018251e-10 7.6820799e-09 -7.5886994e-08 6.6554367e-08 -410.59334 0 105600 -410.59334 -410.59334 7.6487809e-09 -2.0290775e-08 -7.5740156e-09 5.0811133e-08 -410.59334 0 105618 -410.59334 -410.59334 -8.9174097e-09 -1.3085686e-08 -9.7858749e-09 -3.8806686e-09 -410.59334 0 Loop time of 1.03341 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 = -410.593200602 -410.593338333 -410.593338333 Force two-norm initial, final = 0.440878 1.65382e-11 Force max component initial, final = 0.310211 1.11931e-11 Final line search alpha, max atom move = 1 1.11931e-11 Iterations, force evaluations = 1102 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90437 | 0.90437 | 0.90437 | 0.0 | 87.51 Neigh | 0.0062628 | 0.0062628 | 0.0062628 | 0.0 | 0.61 Comm | 0.029592 | 0.029592 | 0.029592 | 0.0 | 2.86 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.02 Modify | 0.00098205 | 0.00098205 | 0.00098205 | 0.0 | 0.10 Other | | 0.092 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 16 Dangerous builds = 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 : 105618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105618 -410.5755 -410.5755 54.590941 8.2652016 -26.014773 181.52239 -410.5755 0 105700 -410.57567 -410.57567 0.1139754 -3.5092394 6.1312115 -2.280046 -410.57567 0 105800 -410.57567 -410.57567 -0.26644159 0.17967177 -1.217737 0.23874049 -410.57567 0 105900 -410.57567 -410.57567 0.27591846 0.46455929 0.12915837 0.23403773 -410.57567 0 106000 -410.57567 -410.57567 0.28734864 0.20970058 0.29349442 0.35885092 -410.57567 0 106100 -410.57567 -410.57567 0.017527056 0.0064368451 0.028046583 0.018097741 -410.57567 0 106182 -410.57567 -410.57567 0.00030685907 0.00056259637 1.3610746e-06 0.00035661975 -410.57567 0 Loop time of 0.841344 on 1 procs for 564 steps with 116 atoms 62.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.575497957 -410.575668457 -410.575668457 Force two-norm initial, final = 0.16508 5.72453e-07 Force max component initial, final = 0.155222 4.81108e-07 Final line search alpha, max atom move = 1 4.81108e-07 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70583 | 0.70583 | 0.70583 | 0.0 | 83.89 Neigh | 0.055993 | 0.055993 | 0.055993 | 0.0 | 6.66 Comm | 0.01477 | 0.01477 | 0.01477 | 0.0 | 1.76 Output | 8.44e-05 | 8.44e-05 | 8.44e-05 | 0.0 | 0.01 Modify | 0.00052929 | 0.00052929 | 0.00052929 | 0.0 | 0.06 Other | | 0.06414 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19562 ave 19562 max 19562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19562 Ave neighs/atom = 168.638 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 : 106182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106182 -410.55769 -410.55769 53.742951 -385.0473 359.03643 187.23973 -410.55769 0 106200 -410.55796 -410.55796 6.133897 8.776175 7.1613904 2.4641255 -410.55796 0 106300 -410.55798 -410.55798 3.8311386 6.8125966 2.9599301 1.720889 -410.55798 0 106400 -410.55798 -410.55798 0.00052510654 -0.0041678157 0.0067058706 -0.00096273525 -410.55798 0 106500 -410.55798 -410.55798 1.3484167e-05 -3.3150242e-05 6.400426e-05 9.5984835e-06 -410.55798 0 106600 -410.55798 -410.55798 -1.8658065e-08 -4.9146546e-07 6.0555019e-07 -1.7005893e-07 -410.55798 0 106700 -410.55798 -410.55798 -2.5896403e-09 -2.2818876e-09 3.0427791e-09 -8.5298125e-09 -410.55798 0 106737 -410.55798 -410.55798 -1.0307689e-09 -4.7842236e-09 -1.3466715e-09 3.0385883e-09 -410.55798 0 Loop time of 0.653765 on 1 procs for 555 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.55768911 -410.557978071 -410.557978071 Force two-norm initial, final = 0.480906 5.276e-12 Force max component initial, final = 0.329271 4.09275e-12 Final line search alpha, max atom move = 1 4.09275e-12 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58547 | 0.58547 | 0.58547 | 0.0 | 89.55 Neigh | 0.0062339 | 0.0062339 | 0.0062339 | 0.0 | 0.95 Comm | 0.014794 | 0.014794 | 0.014794 | 0.0 | 2.26 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.0005064 | 0.0005064 | 0.0005064 | 0.0 | 0.08 Other | | 0.04664 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 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 : 106737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106737 -410.52612 -410.52612 94.433609 -386.65353 349.79595 320.15841 -410.52612 0 106800 -410.52673 -410.52673 -2.9973194 -5.7060705 -2.2439676 -1.0419201 -410.52673 0 106900 -410.52674 -410.52674 -0.92133558 -2.2045874 -0.68578164 0.12636225 -410.52674 0 107000 -410.52674 -410.52674 -0.12992202 0.14346358 -0.22435795 -0.30887168 -410.52674 0 107100 -410.52674 -410.52674 0.00022360081 -0.0011001192 0.00077445944 0.00099646215 -410.52674 0 107200 -410.52674 -410.52674 -1.576641e-05 9.9617567e-05 -0.00011511311 -3.1803689e-05 -410.52674 0 107300 -410.52674 -410.52674 -3.3662402e-09 -2.3373618e-08 2.505899e-08 -1.1784093e-08 -410.52674 0 107313 -410.52674 -410.52674 1.6001386e-08 1.8706464e-08 1.6872116e-08 1.2425576e-08 -410.52674 0 Loop time of 1.16256 on 1 procs for 576 steps with 116 atoms 47.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.526122229 -410.526738542 -410.526738542 Force two-norm initial, final = 0.530951 2.552e-11 Force max component initial, final = 0.330658 1.60039e-11 Final line search alpha, max atom move = 1 1.60039e-11 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0168 | 1.0168 | 1.0168 | 0.0 | 87.46 Neigh | 0.055919 | 0.055919 | 0.055919 | 0.0 | 4.81 Comm | 0.031373 | 0.031373 | 0.031373 | 0.0 | 2.70 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00056839 | 0.00056839 | 0.00056839 | 0.0 | 0.05 Other | | 0.05783 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19530 ave 19530 max 19530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19530 Ave neighs/atom = 168.362 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 : 107313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107313 -410.4876 -410.4876 116.616 -361.7964 316.59189 395.0525 -410.4876 0 107400 -410.48843 -410.48843 4.2402391 -0.27861637 -5.7907835 18.790117 -410.48843 0 107500 -410.48843 -410.48843 -0.23278489 0.32609711 -0.6288394 -0.39561239 -410.48843 0 107600 -410.48843 -410.48843 0.15170844 0.073005207 0.26859312 0.11352699 -410.48843 0 107700 -410.48843 -410.48843 -0.0083308041 0.0038609676 -0.017536974 -0.011316406 -410.48843 0 107800 -410.48843 -410.48843 -1.1881737e-05 -9.6113604e-05 0.0001269735 -6.650511e-05 -410.48843 0 107900 -410.48843 -410.48843 -1.1188822e-10 -7.7232156e-09 5.4705503e-09 1.9170007e-09 -410.48843 0 108000 -410.48843 -410.48843 -2.5515031e-09 -1.093096e-09 -5.4768335e-09 -1.0845797e-09 -410.48843 0 108004 -410.48843 -410.48843 -8.0594116e-10 -4.1765962e-10 3.8656976e-12 -2.0040296e-09 -410.48843 0 Loop time of 1.62049 on 1 procs for 691 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.487597118 -410.488432228 -410.488432228 Force two-norm initial, final = 0.543317 2.75212e-12 Force max component initial, final = 0.337864 1.71374e-12 Final line search alpha, max atom move = 1 1.71374e-12 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3751 | 1.3751 | 1.3751 | 0.0 | 84.86 Neigh | 0.017659 | 0.017659 | 0.017659 | 0.0 | 1.09 Comm | 0.027461 | 0.027461 | 0.027461 | 0.0 | 1.69 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.01 Modify | 0.00084114 | 0.00084114 | 0.00084114 | 0.0 | 0.05 Other | | 0.1992 | | | 12.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 108004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108004 -410.44796 -410.44796 121.29524 -315.51702 273.67702 405.72572 -410.44796 0 108100 -410.44884 -410.44884 1.1214458 -1.0125258 0.81563321 3.5612301 -410.44884 0 108200 -410.44884 -410.44884 -1.4745744 -0.7742112 -1.5363834 -2.1131287 -410.44884 0 108300 -410.44884 -410.44884 0.40405536 0.20832869 0.45030517 0.55353222 -410.44884 0 108400 -410.44884 -410.44884 -0.0024431914 0.0010692653 -0.0059579568 -0.0024408827 -410.44884 0 108500 -410.44884 -410.44884 -0.00070752574 0.0013192649 0.00043890927 -0.0038807514 -410.44884 0 108600 -410.44884 -410.44884 -7.3866004e-05 -5.767071e-05 -0.00018866409 2.4736785e-05 -410.44884 0 108700 -410.44884 -410.44884 -3.0340142e-06 -9.3282416e-06 1.6872076e-06 -1.4610086e-06 -410.44884 0 108751 -410.44884 -410.44884 1.3224473e-07 4.2656897e-08 3.3946197e-07 1.4615336e-08 -410.44884 0 Loop time of 1.19738 on 1 procs for 747 steps with 116 atoms 71.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.447961814 -410.4488373 -410.4488373 Force two-norm initial, final = 0.51075 3.0787e-10 Force max component initial, final = 0.347023 2.90329e-10 Final line search alpha, max atom move = 1 2.90329e-10 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0263 | 1.0263 | 1.0263 | 0.0 | 85.71 Neigh | 0.043595 | 0.043595 | 0.043595 | 0.0 | 3.64 Comm | 0.024522 | 0.024522 | 0.024522 | 0.0 | 2.05 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00086522 | 0.00086522 | 0.00086522 | 0.0 | 0.07 Other | | 0.102 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 42 Dangerous builds = 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 : 108751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108751 -410.41188 -410.41188 94.984888 -257.12499 209.91061 332.16904 -410.41188 0 108800 -410.41252 -410.41252 13.623678 -4.7397817 18.578386 27.032429 -410.41252 0 108900 -410.41254 -410.41254 0.81893232 -2.0000131 1.4658086 2.9910014 -410.41254 0 109000 -410.41254 -410.41254 0.52631964 -0.74688844 0.91138669 1.4144607 -410.41254 0 109100 -410.41254 -410.41254 0.59226389 -0.11049674 1.7244565 0.16283195 -410.41254 0 109200 -410.41254 -410.41254 0.57778663 0.50656451 0.60305376 0.6237416 -410.41254 0 109300 -410.41254 -410.41254 -0.0013776687 0.0030875817 -0.013461562 0.0062409737 -410.41254 0 109400 -410.41254 -410.41254 -0.0043020238 -0.0044937592 -0.0053410271 -0.0030712852 -410.41254 0 109500 -410.41254 -410.41254 -0.0046014713 -0.0040538492 -0.0051115505 -0.0046390142 -410.41254 0 109589 -410.41254 -410.41254 2.0969718e-06 1.6960564e-06 6.0449042e-07 3.9903685e-06 -410.41254 0 Loop time of 1.87041 on 1 procs for 838 steps with 116 atoms 52.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.411879391 -410.412537696 -410.412537696 Force two-norm initial, final = 0.413966 3.76285e-09 Force max component initial, final = 0.284136 3.41304e-09 Final line search alpha, max atom move = 1 3.41304e-09 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.603 | 1.603 | 1.603 | 0.0 | 85.71 Neigh | 0.026805 | 0.026805 | 0.026805 | 0.0 | 1.43 Comm | 0.076286 | 0.076286 | 0.076286 | 0.0 | 4.08 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00097656 | 0.00097656 | 0.00097656 | 0.0 | 0.05 Other | | 0.1631 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 52 Dangerous builds = 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 : 109589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109589 -410.38297 -410.38297 66.491213 -143.64366 135.39127 207.72603 -410.38297 0 109600 -410.38328 -410.38328 -15.14995 -25.989087 -8.9387953 -10.521966 -410.38328 0 109700 -410.38334 -410.38334 -0.54786038 -0.54401281 -0.10278533 -0.99678299 -410.38334 0 109800 -410.38334 -410.38334 0.25227435 0.47267701 0.050093997 0.23405204 -410.38334 0 109900 -410.38334 -410.38334 0.01085339 -0.027555359 0.032236531 0.027878999 -410.38334 0 110000 -410.38334 -410.38334 0.00041267313 2.9490305e-05 0.00079360551 0.00041492358 -410.38334 0 110100 -410.38334 -410.38334 1.081088e-07 1.4100298e-07 5.4423464e-08 1.2889995e-07 -410.38334 0 110112 -410.38334 -410.38334 3.054367e-08 -3.2129079e-08 5.7980631e-08 6.5779458e-08 -410.38334 0 Loop time of 1.02968 on 1 procs for 523 steps with 116 atoms 58.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.382973482 -410.383340463 -410.383340463 Force two-norm initial, final = 0.257188 8.06421e-11 Force max component initial, final = 0.177703 5.62695e-11 Final line search alpha, max atom move = 1 5.62695e-11 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86901 | 0.86901 | 0.86901 | 0.0 | 84.40 Neigh | 0.026911 | 0.026911 | 0.026911 | 0.0 | 2.61 Comm | 0.048973 | 0.048973 | 0.048973 | 0.0 | 4.76 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00061083 | 0.00061083 | 0.00061083 | 0.0 | 0.06 Other | | 0.08407 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 110112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110112 -410.36453 -410.36453 65.255262 -20.979341 83.193682 133.55145 -410.36453 0 110200 -410.36469 -410.36469 -1.3834094 -1.3138327 -1.0281771 -1.8082186 -410.36469 0 110300 -410.36469 -410.36469 -0.34946425 -0.21895937 -0.26343743 -0.56599594 -410.36469 0 110400 -410.36469 -410.36469 -0.15030562 -0.12057097 -0.19375022 -0.13659566 -410.36469 0 110500 -410.36469 -410.36469 0.021402029 0.15227107 -0.2653743 0.17730933 -410.36469 0 110600 -410.36469 -410.36469 0.0031958857 0.019335124 0.0010523067 -0.010799773 -410.36469 0 110700 -410.36469 -410.36469 0.0019403548 0.0018462923 0.0038442457 0.0001305264 -410.36469 0 110800 -410.36469 -410.36469 0.00011179073 8.6314676e-05 0.00015990083 8.9156691e-05 -410.36469 0 110900 -410.36469 -410.36469 -1.3467939e-08 5.1702392e-09 -1.4285387e-07 9.7279811e-08 -410.36469 0 110999 -410.36469 -410.36469 -6.709177e-09 -2.6998003e-09 -2.2985446e-09 -1.5129186e-08 -410.36469 0 Loop time of 1.5758 on 1 procs for 887 steps with 116 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.364530668 -410.36469016 -410.36469016 Force two-norm initial, final = 0.146053 1.34139e-11 Force max component initial, final = 0.114256 1.29433e-11 Final line search alpha, max atom move = 1 1.29433e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3389 | 1.3389 | 1.3389 | 0.0 | 84.97 Neigh | 0.013642 | 0.013642 | 0.013642 | 0.0 | 0.87 Comm | 0.041322 | 0.041322 | 0.041322 | 0.0 | 2.62 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.0010734 | 0.0010734 | 0.0010734 | 0.0 | 0.07 Other | | 0.1807 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110999 -410.35734 -410.35734 26.778468 5.0091405 27.494968 47.831296 -410.35734 0 111000 -410.35734 -410.35734 -16.172363 -26.309537 -14.366809 -7.8407427 -410.35734 0 111100 -410.35736 -410.35736 -0.25710154 -0.048222223 -0.40422702 -0.31885537 -410.35736 0 111200 -410.35736 -410.35736 -0.0063778068 -0.01325311 0.0099028126 -0.015783123 -410.35736 0 111300 -410.35736 -410.35736 -0.0025170679 -0.00060307665 -0.00354799 -0.0034001369 -410.35736 0 111400 -410.35736 -410.35736 2.4139764e-05 5.62472e-06 4.4518266e-05 2.2276305e-05 -410.35736 0 111500 -410.35736 -410.35736 -1.6617458e-07 -1.4347127e-07 -1.7035743e-07 -1.8469503e-07 -410.35736 0 111578 -410.35736 -410.35736 -2.4745461e-09 -6.5313809e-10 -1.9636335e-09 -4.8068666e-09 -410.35736 0 Loop time of 0.813828 on 1 procs for 579 steps with 116 atoms 82.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.357337152 -410.357361866 -410.357361866 Force two-norm initial, final = 0.0525221 6.87664e-12 Force max component initial, final = 0.0409232 4.11264e-12 Final line search alpha, max atom move = 1 4.11264e-12 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6939 | 0.6939 | 0.6939 | 0.0 | 85.26 Neigh | 0.0049531 | 0.0049531 | 0.0049531 | 0.0 | 0.61 Comm | 0.018666 | 0.018666 | 0.018666 | 0.0 | 2.29 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00065827 | 0.00065827 | 0.00065827 | 0.0 | 0.08 Other | | 0.09553 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 111578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111578 -410.36021 -410.36021 -16.689832 9.572761 -23.943167 -35.69909 -410.36021 0 111600 -410.36023 -410.36023 -0.79008699 0.44331019 -1.6448799 -1.1686913 -410.36023 0 111700 -410.36023 -410.36023 -0.060972178 -0.03024774 -0.047473484 -0.10519531 -410.36023 0 111800 -410.36023 -410.36023 -0.0011910486 -0.005908743 -0.0056157643 0.0079513615 -410.36023 0 111900 -410.36023 -410.36023 -0.00015291156 -1.9270505e-05 -0.000416491 -2.2973186e-05 -410.36023 0 111902 -410.36023 -410.36023 0.0017910273 0.0010523689 0.0013780282 0.0029426849 -410.36023 0 Loop time of 0.390454 on 1 procs for 324 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 = -410.360209153 -410.360229003 -410.360229003 Force two-norm initial, final = 0.0418006 2.92762e-06 Force max component initial, final = 0.0305438 2.51773e-06 Final line search alpha, max atom move = 1 2.51773e-06 Iterations, force evaluations = 324 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33863 | 0.33863 | 0.33863 | 0.0 | 86.73 Neigh | 0.003346 | 0.003346 | 0.003346 | 0.0 | 0.86 Comm | 0.010949 | 0.010949 | 0.010949 | 0.0 | 2.80 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00037503 | 0.00037503 | 0.00037503 | 0.0 | 0.10 Other | | 0.03707 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 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 : 111902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111902 -410.37397 -410.37397 -81.180201 17.508015 -92.108168 -168.94045 -410.37397 0 112000 -410.37413 -410.37413 -1.4666521 -1.8408356 0.35776839 -2.916889 -410.37413 0 112100 -410.37413 -410.37413 -0.47736318 -0.98167347 0.46039157 -0.91080763 -410.37413 0 112200 -410.37413 -410.37413 -0.63954981 -0.010303513 -0.62483054 -1.2835154 -410.37413 0 112300 -410.37413 -410.37413 0.0018615338 -0.011840999 0.007991959 0.0094336411 -410.37413 0 112400 -410.37413 -410.37413 0.025938 0.03237146 0.015248091 0.030194448 -410.37413 0 112500 -410.37413 -410.37413 0.00011226592 0.0013589319 -0.0011987628 0.00017662869 -410.37413 0 112543 -410.37413 -410.37413 -0.00022074814 -0.00018658424 -0.00014256581 -0.00033309436 -410.37413 0 Loop time of 0.932368 on 1 procs for 641 steps with 116 atoms 78.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.373968392 -410.374132004 -410.374132004 Force two-norm initial, final = 0.17301 3.64565e-07 Force max component initial, final = 0.144542 2.84989e-07 Final line search alpha, max atom move = 1 2.84989e-07 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81324 | 0.81324 | 0.81324 | 0.0 | 87.22 Neigh | 0.011844 | 0.011844 | 0.011844 | 0.0 | 1.27 Comm | 0.026292 | 0.026292 | 0.026292 | 0.0 | 2.82 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.01 Modify | 0.00078964 | 0.00078964 | 0.00078964 | 0.0 | 0.08 Other | | 0.08007 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 24 Dangerous builds = 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 : 112543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112543 -410.39824 -410.39824 -106.30584 99.837814 -153.43241 -265.32293 -410.39824 0 112600 -410.39862 -410.39862 10.030593 -4.0234042 15.625354 18.489828 -410.39862 0 112700 -410.39863 -410.39863 1.4130484 1.8046572 2.1138212 0.32066674 -410.39863 0 112800 -410.39863 -410.39863 0.10157958 0.11543483 -0.55765794 0.74696183 -410.39863 0 112900 -410.39863 -410.39863 -0.0049554308 -0.051951008 0.0251991 0.011885616 -410.39863 0 113000 -410.39863 -410.39863 -0.00061084931 -0.0052766879 -0.0016810037 0.0051251437 -410.39863 0 113100 -410.39863 -410.39863 -0.0011461566 -0.0019403741 -0.0011704686 -0.00032762711 -410.39863 0 113200 -410.39863 -410.39863 -0.00014055672 -0.00012884132 -0.00017306236 -0.00011976647 -410.39863 0 113300 -410.39863 -410.39863 7.2088366e-07 1.16318e-06 -4.5535073e-07 1.4548217e-06 -410.39863 0 113400 -410.39863 -410.39863 4.4219906e-09 -9.4056051e-09 9.0564929e-09 1.3615084e-08 -410.39863 0 113500 -410.39863 -410.39863 -1.5398731e-10 -1.7507422e-10 -3.3905611e-10 5.2168406e-11 -410.39863 0 113565 -410.39863 -410.39863 7.2278165e-10 3.5383101e-10 -2.7558448e-11 1.8420724e-09 -410.39863 0 Loop time of 1.75154 on 1 procs for 1022 steps with 116 atoms 67.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.398235916 -410.398626827 -410.398626827 Force two-norm initial, final = 0.286635 2.27101e-12 Force max component initial, final = 0.22699 1.57599e-12 Final line search alpha, max atom move = 1 1.57599e-12 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5355 | 1.5355 | 1.5355 | 0.0 | 87.66 Neigh | 0.026367 | 0.026367 | 0.026367 | 0.0 | 1.51 Comm | 0.056519 | 0.056519 | 0.056519 | 0.0 | 3.23 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.0012078 | 0.0012078 | 0.0012078 | 0.0 | 0.07 Other | | 0.1317 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 50 Dangerous builds = 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 : 113565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113565 -410.42995 -410.42995 -94.699453 235.37034 -200.13509 -319.33361 -410.42995 0 113600 -410.4305 -410.4305 26.523832 18.491827 28.128574 32.951094 -410.4305 0 113700 -410.43054 -410.43054 0.8968667 1.3762312 1.0373569 0.27701201 -410.43054 0 113800 -410.43054 -410.43054 -0.0067457363 -0.12037761 0.015230271 0.084910127 -410.43054 0 113900 -410.43054 -410.43054 -0.090600475 -0.088060477 -0.27532022 0.091579275 -410.43054 0 114000 -410.43054 -410.43054 0.00023933291 0.00032081922 0.00024335806 0.00015382144 -410.43054 0 114072 -410.43054 -410.43054 1.0144718e-09 3.2224452e-08 -1.2205306e-09 -2.7960506e-08 -410.43054 0 Loop time of 0.777822 on 1 procs for 507 steps with 116 atoms 79.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.429951395 -410.430543477 -410.430543477 Force two-norm initial, final = 0.391471 7.0041e-11 Force max component initial, final = 0.273174 2.75591e-11 Final line search alpha, max atom move = 1 2.75591e-11 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65707 | 0.65707 | 0.65707 | 0.0 | 84.48 Neigh | 0.026965 | 0.026965 | 0.026965 | 0.0 | 3.47 Comm | 0.026581 | 0.026581 | 0.026581 | 0.0 | 3.42 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00061011 | 0.00061011 | 0.00061011 | 0.0 | 0.08 Other | | 0.06649 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 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 : 114072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114072 -410.46547 -410.46547 -101.18144 296.30861 -248.48437 -351.36856 -410.46547 0 114100 -410.46617 -410.46617 -4.5954947 -2.7033789 -1.3166174 -9.7664877 -410.46617 0 114200 -410.46622 -410.46622 5.1862367 6.2505781 5.5414266 3.7667052 -410.46622 0 114300 -410.46622 -410.46622 0.38359796 0.46327599 0.24123698 0.44628092 -410.46622 0 114400 -410.46622 -410.46622 6.67474e-05 0.0016833241 0.00095783608 -0.002440918 -410.46622 0 114500 -410.46622 -410.46622 3.2775607e-06 3.6403942e-06 1.8364584e-06 4.3558294e-06 -410.46622 0 114600 -410.46622 -410.46622 2.2161479e-08 -2.2905095e-08 1.1142092e-07 -2.2031392e-08 -410.46622 0 114682 -410.46622 -410.46622 -2.9154666e-08 -3.4175624e-08 -2.4963803e-08 -2.832457e-08 -410.46622 0 Loop time of 1.42636 on 1 procs for 610 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.465474242 -410.46621839 -410.46621839 Force two-norm initial, final = 0.458752 4.41417e-11 Force max component initial, final = 0.300555 2.92236e-11 Final line search alpha, max atom move = 1 2.92236e-11 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2079 | 1.2079 | 1.2079 | 0.0 | 84.68 Neigh | 0.056141 | 0.056141 | 0.056141 | 0.0 | 3.94 Comm | 0.053287 | 0.053287 | 0.053287 | 0.0 | 3.74 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.00075698 | 0.00075698 | 0.00075698 | 0.0 | 0.05 Other | | 0.1082 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 114682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114682 -410.50053 -410.50053 -114.70344 330.68768 -295.70687 -379.09111 -410.50053 0 114700 -410.50126 -410.50126 -61.871048 -16.269623 -33.680913 -135.66261 -410.50126 0 114800 -410.50139 -410.50139 -1.7666751 -2.7161076 2.7529414 -5.336859 -410.50139 0 114900 -410.5014 -410.5014 0.1493298 -0.029239988 0.075535756 0.40169363 -410.5014 0 115000 -410.5014 -410.5014 -0.52052289 -0.69484377 -0.92597466 0.059249752 -410.5014 0 115100 -410.5014 -410.5014 -0.0055535203 -0.12131066 0.094660203 0.0099898974 -410.5014 0 115200 -410.5014 -410.5014 -1.1991212e-05 -7.4272161e-06 -1.7322283e-05 -1.1224137e-05 -410.5014 0 115300 -410.5014 -410.5014 -5.9442126e-06 -1.9973459e-06 -1.0623964e-05 -5.2113275e-06 -410.5014 0 115369 -410.5014 -410.5014 -1.3882912e-09 -1.1774953e-08 -4.2756648e-09 1.1885744e-08 -410.5014 0 Loop time of 1.35732 on 1 procs for 687 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.500530652 -410.501398648 -410.501398648 Force two-norm initial, final = 0.510116 3.66026e-11 Force max component initial, final = 0.324241 1.01672e-11 Final line search alpha, max atom move = 1 1.01672e-11 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0746 | 1.0746 | 1.0746 | 0.0 | 79.17 Neigh | 0.10341 | 0.10341 | 0.10341 | 0.0 | 7.62 Comm | 0.036306 | 0.036306 | 0.036306 | 0.0 | 2.67 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00064731 | 0.00064731 | 0.00064731 | 0.0 | 0.05 Other | | 0.1422 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 72 Dangerous builds = 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 : 115369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115369 -410.53077 -410.53077 -97.228932 362.43895 -329.63234 -324.4934 -410.53077 0 115400 -410.53139 -410.53139 -32.524094 -28.407796 4.936734 -74.101218 -410.53139 0 115500 -410.53146 -410.53146 -0.39773964 2.4841177 -2.1074203 -1.5699164 -410.53146 0 115600 -410.53146 -410.53146 -0.70108382 -1.8511988 -0.92917746 0.67712479 -410.53146 0 115700 -410.53146 -410.53146 0.047665153 -0.16154605 0.27166042 0.032881086 -410.53146 0 115800 -410.53146 -410.53146 -0.12281955 0.034487093 -0.21625525 -0.1866905 -410.53146 0 115900 -410.53146 -410.53146 -0.00050213122 -0.0025455874 -0.0068829014 0.0079220952 -410.53146 0 116000 -410.53146 -410.53146 -0.00010161865 -0.00023433974 -4.7240532e-05 -2.3275688e-05 -410.53146 0 116097 -410.53146 -410.53146 -2.0712349e-08 4.9188522e-08 2.8797707e-07 -3.9930264e-07 -410.53146 0 Loop time of 1.5001 on 1 procs for 728 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.530773509 -410.531457668 -410.531457668 Force two-norm initial, final = 0.51084 1.38957e-09 Force max component initial, final = 0.309964 3.41525e-10 Final line search alpha, max atom move = 1 3.41525e-10 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2911 | 1.2911 | 1.2911 | 0.0 | 86.07 Neigh | 0.049633 | 0.049633 | 0.049633 | 0.0 | 3.31 Comm | 0.040148 | 0.040148 | 0.040148 | 0.0 | 2.68 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00070763 | 0.00070763 | 0.00070763 | 0.0 | 0.05 Other | | 0.1183 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 42 Dangerous builds = 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 : 116097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116097 -410.55026 -410.55026 -67.527126 368.96933 -351.57589 -219.97481 -410.55026 0 116100 -410.55037 -410.55037 1.9238131 -39.520706 89.484781 -44.192636 -410.55037 0 116200 -410.55061 -410.55061 -1.356756 -0.49107856 -2.2925166 -1.286673 -410.55061 0 116300 -410.55061 -410.55061 2.7335807 3.1310386 1.5294744 3.5402292 -410.55061 0 116400 -410.55061 -410.55061 0.035079698 -0.046031563 0.35994248 -0.20867182 -410.55061 0 116500 -410.55061 -410.55061 -0.0047233778 -0.012045501 0.0046360305 -0.0067606631 -410.55061 0 116578 -410.55061 -410.55061 -5.2487912e-05 -6.6265964e-05 0.00033474904 -0.00042594681 -410.55061 0 Loop time of 0.890491 on 1 procs for 481 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.550256486 -410.550608367 -410.550608367 Force two-norm initial, final = 0.478559 7.54354e-07 Force max component initial, final = 0.31552 3.64268e-07 Final line search alpha, max atom move = 1 3.64268e-07 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72456 | 0.72456 | 0.72456 | 0.0 | 81.37 Neigh | 0.027716 | 0.027716 | 0.027716 | 0.0 | 3.11 Comm | 0.024855 | 0.024855 | 0.024855 | 0.0 | 2.79 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.01 Modify | 0.00043178 | 0.00043178 | 0.00043178 | 0.0 | 0.05 Other | | 0.1128 | | | 12.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 28 Dangerous builds = 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 : 116578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116578 -410.55244 -410.55244 -17.058177 350.96476 -357.13037 -45.008921 -410.55244 0 116600 -410.55256 -410.55256 -3.7956827 -3.3401126 -4.2809704 -3.7659651 -410.55256 0 116700 -410.55257 -410.55257 -0.054648919 0.08741777 0.17741097 -0.4287755 -410.55257 0 116800 -410.55257 -410.55257 -0.001424229 0.030833735 -0.10611862 0.071012196 -410.55257 0 116900 -410.55257 -410.55257 -0.090314386 -0.1243437 -0.096884502 -0.049714955 -410.55257 0 117000 -410.55257 -410.55257 0.00082517248 -0.00021991196 -0.00075642319 0.0034518526 -410.55257 0 117067 -410.55257 -410.55257 -8.4665713e-05 7.0551711e-05 -0.00026103694 -6.3511905e-05 -410.55257 0 Loop time of 0.867091 on 1 procs for 489 steps with 116 atoms 52.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.552439399 -410.552572769 -410.552572769 Force two-norm initial, final = 0.430406 2.39671e-07 Force max component initial, final = 0.30538 2.23274e-07 Final line search alpha, max atom move = 1 2.23274e-07 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77435 | 0.77435 | 0.77435 | 0.0 | 89.30 Neigh | 0.0072951 | 0.0072951 | 0.0072951 | 0.0 | 0.84 Comm | 0.029094 | 0.029094 | 0.029094 | 0.0 | 3.36 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.01 Modify | 0.00046587 | 0.00046587 | 0.00046587 | 0.0 | 0.05 Other | | 0.0558 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19450 ave 19450 max 19450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19450 Ave neighs/atom = 167.672 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 : 117067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117067 -410.53222 -410.53222 129.4424 354.80877 -319.31942 352.83783 -410.53222 0 117100 -410.53275 -410.53275 -38.623198 1.652439 -59.835664 -57.686369 -410.53275 0 117200 -410.5328 -410.5328 8.0301782 3.8874182 11.437189 8.7659273 -410.5328 0 117300 -410.5328 -410.5328 -0.18467677 -0.053028579 -0.33031912 -0.17068261 -410.5328 0 117400 -410.5328 -410.5328 -0.064229279 -0.16934759 0.17191196 -0.19525221 -410.5328 0 117500 -410.5328 -410.5328 -0.025424498 -0.12461756 0.053853267 -0.0055091999 -410.5328 0 117600 -410.5328 -410.5328 -0.0062674312 0.0039191074 -0.014506636 -0.0082147654 -410.5328 0 117700 -410.5328 -410.5328 -0.0016576497 0.0081758046 -0.013647414 0.00049866078 -410.5328 0 117800 -410.5328 -410.5328 0.00030904425 0.0018400928 0.0018214774 -0.0027344374 -410.5328 0 117900 -410.5328 -410.5328 1.9070709e-09 7.0724588e-10 -2.985359e-09 7.9993257e-09 -410.5328 0 117982 -410.5328 -410.5328 4.1560807e-09 8.2618016e-09 -5.2238529e-09 9.4302932e-09 -410.5328 0 Loop time of 1.75412 on 1 procs for 915 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.53222188 -410.532800578 -410.532800578 Force two-norm initial, final = 0.513673 1.63777e-11 Force max component initial, final = 0.30339 8.06306e-12 Final line search alpha, max atom move = 1 8.06306e-12 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4934 | 1.4934 | 1.4934 | 0.0 | 85.14 Neigh | 0.048622 | 0.048622 | 0.048622 | 0.0 | 2.77 Comm | 0.05621 | 0.05621 | 0.05621 | 0.0 | 3.20 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.00087786 | 0.00087786 | 0.00087786 | 0.0 | 0.05 Other | | 0.1548 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 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 : 117982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117982 -410.48708 -410.48708 168.62727 258.16659 -295.98587 543.7011 -410.48708 0 118000 -410.48831 -410.48831 -25.633834 -92.068496 0.70422993 14.462765 -410.48831 0 118100 -410.48851 -410.48851 -6.7083846 -10.792428 -6.105432 -3.227294 -410.48851 0 118200 -410.48851 -410.48851 0.45860025 0.72402091 0.31005646 0.34172338 -410.48851 0 118300 -410.48851 -410.48851 0.5098176 0.91780371 0.42985287 0.18179621 -410.48851 0 118400 -410.48851 -410.48851 -0.069800473 -0.383833 0.51877787 -0.34434628 -410.48851 0 118500 -410.48851 -410.48851 0.009209062 0.016796386 -0.12979355 0.14062435 -410.48851 0 118600 -410.48851 -410.48851 0.0067972513 0.0048614233 0.010911061 0.0046192697 -410.48851 0 118700 -410.48851 -410.48851 1.7514321e-06 5.6380051e-06 -1.9937488e-05 1.9553779e-05 -410.48851 0 118795 -410.48851 -410.48851 2.3993351e-07 3.0161484e-07 1.6323905e-07 2.5494664e-07 -410.48851 0 Loop time of 1.5994 on 1 procs for 813 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.487084933 -410.488509187 -410.488509187 Force two-norm initial, final = 0.590954 3.70879e-10 Force max component initial, final = 0.464952 2.57931e-10 Final line search alpha, max atom move = 1 2.57931e-10 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2971 | 1.2971 | 1.2971 | 0.0 | 81.10 Neigh | 0.054778 | 0.054778 | 0.054778 | 0.0 | 3.42 Comm | 0.053945 | 0.053945 | 0.053945 | 0.0 | 3.37 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.00078797 | 0.00078797 | 0.00078797 | 0.0 | 0.05 Other | | 0.1927 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 118795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118795 -410.41823 -410.41823 206.13067 141.10224 -252.17426 729.46403 -410.41823 0 118800 -410.42018 -410.42018 -356.91857 -320.81189 -246.55267 -503.39116 -410.42018 0 118900 -410.42098 -410.42098 13.030928 5.4322098 12.60885 21.051725 -410.42098 0 119000 -410.42098 -410.42098 0.60137457 0.3230342 0.88481538 0.59627412 -410.42098 0 119100 -410.42098 -410.42098 0.10482991 0.31692633 0.27690497 -0.27934157 -410.42098 0 119200 -410.42098 -410.42098 1.2445845e-05 -0.00033224863 -0.0001856405 0.00055522667 -410.42098 0 119300 -410.42098 -410.42098 -1.9947152e-07 -1.8914354e-07 -2.1985019e-07 -1.8942085e-07 -410.42098 0 119400 -410.42098 -410.42098 -9.9912528e-09 2.8737584e-09 -1.3806039e-08 -1.9041478e-08 -410.42098 0 119407 -410.42098 -410.42098 1.1727729e-09 -9.814072e-11 3.9423391e-10 3.2222255e-09 -410.42098 0 Loop time of 1.20009 on 1 procs for 612 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.418232564 -410.420983866 -410.420983866 Force two-norm initial, final = 0.703955 5.7337e-12 Force max component initial, final = 0.623891 2.75533e-12 Final line search alpha, max atom move = 1 2.75533e-12 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0439 | 1.0439 | 1.0439 | 0.0 | 86.99 Neigh | 0.02526 | 0.02526 | 0.02526 | 0.0 | 2.10 Comm | 0.049453 | 0.049453 | 0.049453 | 0.0 | 4.12 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00058889 | 0.00058889 | 0.00058889 | 0.0 | 0.05 Other | | 0.08074 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 119407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119407 -410.32942 -410.32942 273.56641 48.055905 -195.0578 967.70112 -410.32942 0 119500 -410.33396 -410.33396 -25.669543 9.3406562 -61.576257 -24.773028 -410.33396 0 119600 -410.33399 -410.33399 -0.46014304 -0.65965894 -0.82520811 0.10443792 -410.33399 0 119700 -410.33399 -410.33399 -0.33421296 -0.31712494 -0.38430655 -0.3012074 -410.33399 0 119800 -410.33399 -410.33399 -0.16054707 -0.25665401 -0.15436162 -0.070625573 -410.33399 0 119900 -410.33399 -410.33399 -0.00069461888 -0.00050316189 -0.00049479714 -0.0010858976 -410.33399 0 120000 -410.33399 -410.33399 -8.5248533e-06 -2.8215372e-05 -3.9998223e-05 4.2639035e-05 -410.33399 0 120091 -410.33399 -410.33399 3.7716281e-08 8.9381668e-08 2.2794425e-08 9.7275068e-10 -410.33399 0 Loop time of 1.22015 on 1 procs for 684 steps with 116 atoms 55.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.329418629 -410.333987985 -410.333987985 Force two-norm initial, final = 0.889237 1.98633e-10 Force max component initial, final = 0.827778 7.64821e-11 Final line search alpha, max atom move = 1 7.64821e-11 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96309 | 0.96309 | 0.96309 | 0.0 | 78.93 Neigh | 0.046516 | 0.046516 | 0.046516 | 0.0 | 3.81 Comm | 0.057921 | 0.057921 | 0.057921 | 0.0 | 4.75 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00060201 | 0.00060201 | 0.00060201 | 0.0 | 0.05 Other | | 0.1519 | | | 12.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 82 Dangerous builds = 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 : 120091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120091 -410.22801 -410.22801 320.33264 -36.88022 -143.39159 1141.2697 -410.22801 0 120100 -410.23305 -410.23305 -86.302135 63.168324 -259.01041 -63.064319 -410.23305 0 120200 -410.23408 -410.23408 1.9471086 7.2540661 5.046952 -6.4596924 -410.23408 0 120300 -410.23408 -410.23408 3.1047221 3.4846673 1.7093332 4.1201659 -410.23408 0 120400 -410.23408 -410.23408 -0.31744067 -0.071793397 -0.54163257 -0.33889603 -410.23408 0 120500 -410.23408 -410.23408 0.20423174 0.29849338 0.23835738 0.075844459 -410.23408 0 120600 -410.23408 -410.23408 -0.0012073783 -0.00074316547 -0.0015483793 -0.0013305902 -410.23408 0 120700 -410.23408 -410.23408 5.7420205e-06 5.8637045e-06 4.0310298e-06 7.3313272e-06 -410.23408 0 120800 -410.23408 -410.23408 2.0051961e-07 1.041862e-07 2.9416444e-07 2.0320818e-07 -410.23408 0 120900 -410.23408 -410.23408 1.2714032e-08 7.7006525e-09 2.569774e-08 4.7437027e-09 -410.23408 0 120931 -410.23408 -410.23408 -1.0773218e-08 -1.3848935e-08 -3.4744706e-09 -1.4996249e-08 -410.23408 0 Loop time of 1.18127 on 1 procs for 840 steps with 116 atoms 71.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.228014847 -410.23408357 -410.23408357 Force two-norm initial, final = 1.03508 1.79212e-11 Force max component initial, final = 0.976459 1.28273e-11 Final line search alpha, max atom move = 1 1.28273e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0276 | 1.0276 | 1.0276 | 0.0 | 86.99 Neigh | 0.030201 | 0.030201 | 0.030201 | 0.0 | 2.56 Comm | 0.024114 | 0.024114 | 0.024114 | 0.0 | 2.04 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.02 Modify | 0.00086737 | 0.00086737 | 0.00086737 | 0.0 | 0.07 Other | | 0.09829 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 120931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120931 -410.12182 -410.12182 409.53067 -40.028888 -45.190168 1313.8111 -410.12182 0 121000 -410.12949 -410.12949 18.164442 16.848561 19.789509 17.855255 -410.12949 0 121100 -410.12964 -410.12964 6.86876 3.7000561 5.3294955 11.576728 -410.12964 0 121200 -410.12964 -410.12964 1.9576398 3.2592109 -1.5064713 4.1201799 -410.12964 0 121300 -410.12964 -410.12964 0.16707257 0.181019 0.29643513 0.023763569 -410.12964 0 121400 -410.12964 -410.12964 0.090177834 0.23609574 0.061178749 -0.026740984 -410.12964 0 121500 -410.12964 -410.12964 0.16066109 0.4033215 0.12764269 -0.048980924 -410.12964 0 121600 -410.12964 -410.12964 -0.00024717698 0.010641643 -0.0098612949 -0.0015218789 -410.12964 0 121700 -410.12964 -410.12964 0.00032416931 0.0014905599 -0.00067133547 0.00015328346 -410.12964 0 121800 -410.12964 -410.12964 7.3843865e-07 7.6884056e-07 7.6087881e-07 6.8559657e-07 -410.12964 0 121900 -410.12964 -410.12964 -6.7858171e-09 4.4703876e-09 -1.6139792e-08 -8.688047e-09 -410.12964 0 121964 -410.12964 -410.12964 -1.3234047e-08 -2.127182e-08 -7.5124743e-09 -1.0917845e-08 -410.12964 0 Loop time of 1.6583 on 1 procs for 1033 steps with 116 atoms 68.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.121824309 -410.129642855 -410.129642855 Force two-norm initial, final = 1.17935 2.23139e-11 Force max component initial, final = 1.12437 1.82155e-11 Final line search alpha, max atom move = 1 1.82155e-11 Iterations, force evaluations = 1033 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3839 | 1.3839 | 1.3839 | 0.0 | 83.45 Neigh | 0.081835 | 0.081835 | 0.081835 | 0.0 | 4.93 Comm | 0.061485 | 0.061485 | 0.061485 | 0.0 | 3.71 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.01 Modify | 0.0010922 | 0.0010922 | 0.0010922 | 0.0 | 0.07 Other | | 0.1298 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 126 Dangerous builds = 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 : 121964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121964 -410.01955 -410.01955 366.84057 -154.43971 -48.62397 1303.5854 -410.01955 0 122000 -410.02633 -410.02633 55.690548 44.207396 -108.5314 231.39565 -410.02633 0 122100 -410.02676 -410.02676 -0.041447174 -3.7128159 -1.9348779 5.5233523 -410.02676 0 122200 -410.02678 -410.02678 -0.507537 -5.7976504 3.1537398 1.1212996 -410.02678 0 122300 -410.02678 -410.02678 0.91426494 -0.0045464947 2.5022009 0.24514041 -410.02678 0 122400 -410.02678 -410.02678 -0.1134609 -0.16475103 -0.098540195 -0.077091492 -410.02678 0 122500 -410.02678 -410.02678 6.4060087e-05 -0.00057013696 0.00014174453 0.00062057269 -410.02678 0 122539 -410.02678 -410.02678 -2.999168e-06 -1.4190372e-06 -2.1073899e-06 -5.4710769e-06 -410.02678 0 Loop time of 0.668116 on 1 procs for 575 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.01954615 -410.026779098 -410.026779098 Force two-norm initial, final = 1.17582 8.74408e-09 Force max component initial, final = 1.11604 4.68289e-09 Final line search alpha, max atom move = 1 4.68289e-09 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53974 | 0.53974 | 0.53974 | 0.0 | 80.79 Neigh | 0.053777 | 0.053777 | 0.053777 | 0.0 | 8.05 Comm | 0.01976 | 0.01976 | 0.01976 | 0.0 | 2.96 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.0006125 | 0.0006125 | 0.0006125 | 0.0 | 0.09 Other | | 0.05408 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 106 Dangerous builds = 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 : 122539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122539 -409.9228 -409.9228 373.63521 -112.25188 -7.5078075 1240.6653 -409.9228 0 122600 -409.92932 -409.92932 3.0228208 -2.5743648 -11.201398 22.844225 -409.92932 0 122700 -409.9294 -409.9294 4.3496729 2.2407109 1.250808 9.5574996 -409.9294 0 122800 -409.92941 -409.92941 4.6222244 3.1318155 1.715339 9.0195188 -409.92941 0 122900 -409.92942 -409.92942 3.6022499 2.9169374 -10.327337 18.217149 -409.92942 0 123000 -409.92943 -409.92943 -0.23583678 -1.3049971 2.4659758 -1.8684891 -409.92943 0 123100 -409.92943 -409.92943 0.74178523 2.5572163 0.079025691 -0.41088633 -409.92943 0 123200 -409.92943 -409.92943 0.15310185 0.11812883 0.60576777 -0.26459105 -409.92943 0 123300 -409.92943 -409.92943 0.0033557112 0.034702285 -0.024304964 -0.00033018778 -409.92943 0 123400 -409.92943 -409.92943 0.0029780312 0.00088331081 0.0060207818 0.002030001 -409.92943 0 123500 -409.92943 -409.92943 0.00051682464 0.00029327722 0.00055150329 0.0007056934 -409.92943 0 123600 -409.92943 -409.92943 -1.0651621e-07 -7.7761016e-07 8.0877506e-07 -3.5071355e-07 -409.92943 0 123665 -409.92943 -409.92943 1.734557e-09 -8.2229977e-09 -6.6318539e-09 2.0058523e-08 -409.92943 0 Loop time of 1.46539 on 1 procs for 1126 steps with 116 atoms 81.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.922800919 -409.929428416 -409.929428416 Force two-norm initial, final = 1.11717 4.269e-11 Force max component initial, final = 1.06252 1.71757e-11 Final line search alpha, max atom move = 1 1.71757e-11 Iterations, force evaluations = 1126 2252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2655 | 1.2655 | 1.2655 | 0.0 | 86.36 Neigh | 0.036551 | 0.036551 | 0.036551 | 0.0 | 2.49 Comm | 0.046118 | 0.046118 | 0.046118 | 0.0 | 3.15 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.02 Modify | 0.0011368 | 0.0011368 | 0.0011368 | 0.0 | 0.08 Other | | 0.1158 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 123665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123665 -409.83532 -409.83532 306.81339 -190.98896 -17.682492 1129.1116 -409.83532 0 123700 -409.84037 -409.84037 -17.594881 -40.522353 15.595795 -27.858084 -409.84037 0 123800 -409.84071 -409.84071 -2.1132431 -2.0498296 -1.8564701 -2.4334297 -409.84071 0 123900 -409.84072 -409.84072 1.0467083 1.6727367 0.19140141 1.2759869 -409.84072 0 124000 -409.84072 -409.84072 0.30887475 0.09493295 0.37350363 0.45818766 -409.84072 0 124100 -409.84072 -409.84072 -0.32237687 -0.39971444 -0.19231074 -0.37510545 -409.84072 0 124200 -409.84072 -409.84072 -0.11662612 -0.11123152 -0.088021049 -0.15062578 -409.84072 0 124300 -409.84072 -409.84072 -0.24157308 -0.18684466 -0.30596379 -0.2319108 -409.84072 0 124400 -409.84072 -409.84072 -0.0051343645 -0.064654142 -0.023867418 0.073118466 -409.84072 0 124500 -409.84072 -409.84072 0.00054214508 8.1492433e-05 -0.00033615994 0.0018811027 -409.84072 0 124600 -409.84072 -409.84072 -4.7738111e-08 -3.6393988e-06 4.90151e-06 -1.4053256e-06 -409.84072 0 124607 -409.84072 -409.84072 -5.1232945e-06 4.7019767e-07 -5.6271712e-06 -1.021291e-05 -409.84072 0 Loop time of 1.20078 on 1 procs for 942 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.835320851 -409.84071553 -409.84071553 Force two-norm initial, final = 1.02522 1.00375e-08 Force max component initial, final = 0.967321 8.74806e-09 Final line search alpha, max atom move = 1 8.74806e-09 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0032 | 1.0032 | 1.0032 | 0.0 | 83.54 Neigh | 0.049406 | 0.049406 | 0.049406 | 0.0 | 4.11 Comm | 0.036288 | 0.036288 | 0.036288 | 0.0 | 3.02 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.02 Modify | 0.00088048 | 0.00088048 | 0.00088048 | 0.0 | 0.07 Other | | 0.1108 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 66 Dangerous builds = 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 : 124607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124607 -409.75774 -409.75774 275.74728 -180.46653 -2.9110155 1010.6194 -409.75774 0 124700 -409.76201 -409.76201 2.6856822 1.8421185 2.3242352 3.890693 -409.76201 0 124800 -409.76202 -409.76202 -2.588461 -2.546701 -1.5762214 -3.6424607 -409.76202 0 124900 -409.76202 -409.76202 0.13705479 -0.22350867 0.7130035 -0.078330473 -409.76202 0 125000 -409.76202 -409.76202 0.094499753 0.6134942 -0.54504901 0.21505406 -409.76202 0 125100 -409.76202 -409.76202 0.0069988904 -0.028869992 0.039552913 0.01031375 -409.76202 0 125196 -409.76202 -409.76202 0.00079155303 -0.0011575841 0.0023611719 0.0011710713 -409.76202 0 Loop time of 0.779649 on 1 procs for 589 steps with 116 atoms 75.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.757741865 -409.76202487 -409.76202487 Force two-norm initial, final = 0.918266 7.52199e-06 Force max component initial, final = 0.866067 2.07562e-06 Final line search alpha, max atom move = 1 2.07562e-06 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67101 | 0.67101 | 0.67101 | 0.0 | 86.07 Neigh | 0.042998 | 0.042998 | 0.042998 | 0.0 | 5.52 Comm | 0.017523 | 0.017523 | 0.017523 | 0.0 | 2.25 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00056458 | 0.00056458 | 0.00056458 | 0.0 | 0.07 Other | | 0.04747 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 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 : 125196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125196 -409.6918 -409.6918 259.90282 -150.41521 48.848219 881.27546 -409.6918 0 125200 -409.69263 -409.69263 -496.99398 -749.33944 -1083.788 342.14548 -409.69263 0 125300 -409.69504 -409.69504 -0.72826547 12.967749 -13.849203 -1.3033421 -409.69504 0 125400 -409.69507 -409.69507 -0.31086087 0.5150544 -0.53682585 -0.91081116 -409.69507 0 125500 -409.69507 -409.69507 0.96043883 -0.10756896 1.9904721 0.99841339 -409.69507 0 125600 -409.69507 -409.69507 0.22946428 0.59516972 0.14465938 -0.051436259 -409.69507 0 125700 -409.69507 -409.69507 0.3051985 0.64358302 0.054758147 0.21725432 -409.69507 0 125800 -409.69507 -409.69507 0.075570762 0.083621198 -0.044727487 0.18781857 -409.69507 0 125900 -409.69507 -409.69507 0.0033936316 0.049735247 -0.085131906 0.045577554 -409.69507 0 126000 -409.69507 -409.69507 2.6310643e-06 4.153007e-06 1.1941794e-06 2.5460065e-06 -409.69507 0 126092 -409.69507 -409.69507 -5.5921596e-09 -1.5030307e-08 -2.0004166e-08 1.8257994e-08 -409.69507 0 Loop time of 1.17846 on 1 procs for 896 steps with 116 atoms 76.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.691803289 -409.695072587 -409.695072587 Force two-norm initial, final = 0.800386 3.01667e-11 Force max component initial, final = 0.755433 1.71512e-11 Final line search alpha, max atom move = 1 1.71512e-11 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98744 | 0.98744 | 0.98744 | 0.0 | 83.79 Neigh | 0.042232 | 0.042232 | 0.042232 | 0.0 | 3.58 Comm | 0.038217 | 0.038217 | 0.038217 | 0.0 | 3.24 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00083494 | 0.00083494 | 0.00083494 | 0.0 | 0.07 Other | | 0.1096 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19524 ave 19524 max 19524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19524 Ave neighs/atom = 168.31 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 : 126092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126092 -409.63884 -409.63884 203.666 -125.05231 25.811721 710.23859 -409.63884 0 126100 -409.64036 -409.64036 -246.24542 -396.52571 -68.801889 -273.40865 -409.64036 0 126200 -409.64097 -409.64097 4.2816977 13.892816 2.4821778 -3.5299006 -409.64097 0 126300 -409.64097 -409.64097 1.1362881 1.6889322 0.50939614 1.2105361 -409.64097 0 126400 -409.64097 -409.64097 -0.0016365627 -0.1942558 0.052471965 0.13687414 -409.64097 0 126500 -409.64097 -409.64097 0.00015906639 1.0834065e-05 0.00013998116 0.00032638394 -409.64097 0 126600 -409.64097 -409.64097 -3.5115145e-10 -1.6279073e-09 1.1895462e-09 -6.150932e-10 -409.64097 0 126638 -409.64097 -409.64097 -7.7301892e-09 2.0079921e-08 -2.7098115e-08 -1.6172373e-08 -409.64097 0 Loop time of 0.760443 on 1 procs for 546 steps with 116 atoms 73.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.638837774 -409.640970141 -409.640970141 Force two-norm initial, final = 0.644908 3.33521e-11 Force max component initial, final = 0.608986 2.32392e-11 Final line search alpha, max atom move = 1 2.32392e-11 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64045 | 0.64045 | 0.64045 | 0.0 | 84.22 Neigh | 0.037757 | 0.037757 | 0.037757 | 0.0 | 4.97 Comm | 0.028239 | 0.028239 | 0.028239 | 0.0 | 3.71 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.0004909 | 0.0004909 | 0.0004909 | 0.0 | 0.06 Other | | 0.05338 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 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 : 126638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126638 -409.59824 -409.59824 145.38349 -99.90971 6.1207874 529.93939 -409.59824 0 126700 -409.59941 -409.59941 0.82517532 9.3125773 4.4664464 -11.303498 -409.59941 0 126800 -409.59944 -409.59944 -2.2783334 -1.7948111 -2.6119743 -2.4282147 -409.59944 0 126900 -409.59944 -409.59944 -0.17311135 0.020322634 -0.77240918 0.23275249 -409.59944 0 127000 -409.59944 -409.59944 2.3470506e-08 -2.7704596e-06 -2.4361934e-06 5.2770646e-06 -409.59944 0 127100 -409.59944 -409.59944 -1.5572022e-09 -4.6424723e-09 -1.4252925e-10 1.1339484e-10 -409.59944 0 127200 -409.59944 -409.59944 1.9301406e-09 1.4106464e-09 2.0316465e-09 2.3481288e-09 -409.59944 0 127300 -409.59944 -409.59944 -2.1977405e-10 1.1050446e-09 -4.1424004e-10 -1.3501267e-09 -409.59944 0 127341 -409.59944 -409.59944 5.463237e-10 8.1160333e-10 -1.0847035e-09 1.9120713e-09 -409.59944 0 Loop time of 0.92522 on 1 procs for 703 steps with 116 atoms 76.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.598236331 -409.599436377 -409.599436377 Force two-norm initial, final = 0.48181 2.41366e-12 Force max component initial, final = 0.454489 1.63975e-12 Final line search alpha, max atom move = 1 1.63975e-12 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77548 | 0.77548 | 0.77548 | 0.0 | 83.82 Neigh | 0.05464 | 0.05464 | 0.05464 | 0.0 | 5.91 Comm | 0.02323 | 0.02323 | 0.02323 | 0.0 | 2.51 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.01 Modify | 0.00070119 | 0.00070119 | 0.00070119 | 0.0 | 0.08 Other | | 0.07104 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19538 ave 19538 max 19538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19538 Ave neighs/atom = 168.431 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 : 127341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127341 -409.57006 -409.57006 98.013251 -64.382474 -0.39362829 358.81586 -409.57006 0 127400 -409.57061 -409.57061 2.1622075 1.6602872 2.8845605 1.9417749 -409.57061 0 127500 -409.57062 -409.57062 -0.91690792 0.69302241 -0.088283747 -3.3554624 -409.57062 0 127600 -409.57062 -409.57062 0.015264186 -0.092581493 0.206186 -0.067811955 -409.57062 0 127700 -409.57062 -409.57062 8.2499317e-06 5.5884774e-06 -1.1735058e-05 3.0896376e-05 -409.57062 0 127800 -409.57062 -409.57062 1.442917e-08 -4.5364564e-08 -5.0191777e-09 9.3671251e-08 -409.57062 0 127900 -409.57062 -409.57062 2.2619817e-08 7.2876531e-09 2.8238682e-08 3.2333117e-08 -409.57062 0 127905 -409.57062 -409.57062 -4.8361688e-09 -4.9960321e-09 6.2794319e-09 -1.5791906e-08 -409.57062 0 Loop time of 0.709045 on 1 procs for 564 steps with 116 atoms 77.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.570056634 -409.570618415 -409.570618415 Force two-norm initial, final = 0.32589 1.53978e-11 Force max component initial, final = 0.307779 1.35453e-11 Final line search alpha, max atom move = 1 1.35453e-11 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59867 | 0.59867 | 0.59867 | 0.0 | 84.43 Neigh | 0.013392 | 0.013392 | 0.013392 | 0.0 | 1.89 Comm | 0.026006 | 0.026006 | 0.026006 | 0.0 | 3.67 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.008534 | 0.008534 | 0.008534 | 0.0 | 1.20 Other | | 0.06233 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 127905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127905 -409.55552 -409.55552 50.195697 36.475149 -71.054992 185.16693 -409.55552 0 128000 -409.55568 -409.55568 -3.6699868 -1.9406894 -3.9069895 -5.1622815 -409.55568 0 128100 -409.55568 -409.55568 0.30837451 -0.094948859 0.46082373 0.55924866 -409.55568 0 128200 -409.55568 -409.55568 -0.01091231 -0.00049098654 0.0030445997 -0.035290543 -409.55568 0 128246 -409.55568 -409.55568 -0.021553933 -0.026603334 -0.0084224231 -0.029636041 -409.55568 0 Loop time of 0.39318 on 1 procs for 341 steps with 116 atoms 87.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.55551906 -409.555681067 -409.555681067 Force two-norm initial, final = 0.17959 4.24597e-05 Force max component initial, final = 0.158847 2.54232e-05 Final line search alpha, max atom move = 1 2.54232e-05 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34924 | 0.34924 | 0.34924 | 0.0 | 88.83 Neigh | 0.0039282 | 0.0039282 | 0.0039282 | 0.0 | 1.00 Comm | 0.0094573 | 0.0094573 | 0.0094573 | 0.0 | 2.41 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.02 Modify | 0.00032258 | 0.00032258 | 0.00032258 | 0.0 | 0.08 Other | | 0.03017 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 128246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128246 -409.55483 -409.55483 0.051803096 -1.6847932 -6.7805184 8.6207209 -409.55483 0 128300 -409.55484 -409.55484 -1.2440518 -2.7211768 -1.3191366 0.30815811 -409.55484 0 128400 -409.55484 -409.55484 0.0061156217 0.033761372 -0.044021537 0.02860703 -409.55484 0 128500 -409.55484 -409.55484 -0.011272586 -0.013035279 0.019861253 -0.040643731 -409.55484 0 128600 -409.55484 -409.55484 -0.0019734362 -0.0018477753 -0.0018291253 -0.0022434078 -409.55484 0 128700 -409.55484 -409.55484 1.5732644e-07 1.8361652e-07 1.1860241e-07 1.6976038e-07 -409.55484 0 128800 -409.55484 -409.55484 2.4557502e-09 1.8894925e-09 4.7282051e-09 7.49553e-10 -409.55484 0 128833 -409.55484 -409.55484 -1.5390808e-09 -3.4468976e-09 -7.5983298e-10 -4.1051177e-10 -409.55484 0 Loop time of 0.679166 on 1 procs for 587 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.554825779 -409.55483697 -409.55483697 Force two-norm initial, final = 0.0160169 5.15289e-12 Force max component initial, final = 0.00739582 2.95714e-12 Final line search alpha, max atom move = 1 2.95714e-12 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58198 | 0.58198 | 0.58198 | 0.0 | 85.69 Neigh | 0.0027406 | 0.0027406 | 0.0027406 | 0.0 | 0.40 Comm | 0.025219 | 0.025219 | 0.025219 | 0.0 | 3.71 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00054884 | 0.00054884 | 0.00054884 | 0.0 | 0.08 Other | | 0.06857 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 128833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128833 -409.56749 -409.56749 -49.676351 -48.788813 61.965456 -162.2057 -409.56749 0 128900 -409.56761 -409.56761 16.904603 29.826271 8.0493573 12.83818 -409.56761 0 129000 -409.56762 -409.56762 0.92885673 0.0077357934 1.5714629 1.2073715 -409.56762 0 129100 -409.56762 -409.56762 0.1345322 0.26669433 -0.29561769 0.43251996 -409.56762 0 129200 -409.56762 -409.56762 0.14289799 0.12233537 0.14985615 0.15650244 -409.56762 0 Loop time of 0.446606 on 1 procs for 367 steps with 116 atoms 79.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.567490923 -409.567616361 -409.567616361 Force two-norm initial, final = 0.160385 0.000213698 Force max component initial, final = 0.139158 0.000134267 Final line search alpha, max atom move = 1 0.000134267 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3864 | 0.3864 | 0.3864 | 0.0 | 86.52 Neigh | 0.015971 | 0.015971 | 0.015971 | 0.0 | 3.58 Comm | 0.014232 | 0.014232 | 0.014232 | 0.0 | 3.19 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.01 Modify | 0.0003233 | 0.0003233 | 0.0003233 | 0.0 | 0.07 Other | | 0.02963 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 129200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129200 -409.59416 -409.59416 -85.605904 66.855234 -0.93115454 -322.74179 -409.59416 0 129300 -409.59463 -409.59463 -16.276972 -6.2317825 -27.435581 -15.163554 -409.59463 0 129400 -409.59464 -409.59464 -0.12268969 -1.354789 1.9999073 -1.0131873 -409.59464 0 129500 -409.59464 -409.59464 0.025121343 0.021284676 0.013354946 0.040724407 -409.59464 0 129600 -409.59464 -409.59464 0.0020058246 0.0018906251 0.0020885202 0.0020383286 -409.59464 0 129700 -409.59464 -409.59464 -1.8756337e-06 -3.7363432e-06 4.1768296e-07 -2.3082407e-06 -409.59464 0 129748 -409.59464 -409.59464 -9.8828776e-08 2.5812786e-07 -4.6397207e-07 -9.0642115e-08 -409.59464 0 Loop time of 0.713386 on 1 procs for 548 steps with 116 atoms 75.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.594164194 -409.594635562 -409.594635562 Force two-norm initial, final = 0.294493 4.6369e-10 Force max component initial, final = 0.276869 3.97991e-10 Final line search alpha, max atom move = 1 3.97991e-10 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59011 | 0.59011 | 0.59011 | 0.0 | 82.72 Neigh | 0.02394 | 0.02394 | 0.02394 | 0.0 | 3.36 Comm | 0.015605 | 0.015605 | 0.015605 | 0.0 | 2.19 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.0005362 | 0.0005362 | 0.0005362 | 0.0 | 0.08 Other | | 0.0831 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 129748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129748 -409.63324 -409.63324 -136.88242 90.422387 -11.970377 -489.09927 -409.63324 0 129800 -409.63428 -409.63428 -2.918984 -1.2434702 -1.4155177 -6.0979641 -409.63428 0 129900 -409.63432 -409.63432 0.012826459 -0.17357447 0.12337173 0.08868212 -409.63432 0 130000 -409.63432 -409.63432 0.11180008 0.064462802 0.23572659 0.035210853 -409.63432 0 130100 -409.63432 -409.63432 -0.0053849733 0.0016871347 -0.0063448804 -0.011497174 -409.63432 0 130200 -409.63432 -409.63432 3.4034993e-07 -1.1338836e-06 -2.024611e-05 2.2401043e-05 -409.63432 0 130300 -409.63432 -409.63432 -1.4962593e-08 1.1039485e-08 -3.5812992e-08 -2.0114274e-08 -409.63432 0 130400 -409.63432 -409.63432 4.1105827e-09 -1.2326574e-08 1.2814194e-08 1.1844128e-08 -409.63432 0 130461 -409.63432 -409.63432 -1.218595e-09 -6.0016253e-11 -6.1858893e-10 -2.9771799e-09 -409.63432 0 Loop time of 1.02654 on 1 procs for 713 steps with 116 atoms 66.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.633244312 -409.634321792 -409.634321792 Force two-norm initial, final = 0.444372 2.93652e-12 Force max component initial, final = 0.41954 2.55389e-12 Final line search alpha, max atom move = 1 2.55389e-12 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88955 | 0.88955 | 0.88955 | 0.0 | 86.66 Neigh | 0.029131 | 0.029131 | 0.029131 | 0.0 | 2.84 Comm | 0.026941 | 0.026941 | 0.026941 | 0.0 | 2.62 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.0006721 | 0.0006721 | 0.0006721 | 0.0 | 0.07 Other | | 0.08012 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19538 ave 19538 max 19538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19538 Ave neighs/atom = 168.431 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 : 130461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130461 -409.68466 -409.68466 -175.89851 119.14741 -8.2595807 -638.58335 -409.68466 0 130500 -409.68645 -409.68645 0.0041167165 31.719635 29.939063 -61.646348 -409.68645 0 130600 -409.68653 -409.68653 -1.2889363 -1.0077244 -0.36235758 -2.4967269 -409.68653 0 130700 -409.68653 -409.68653 -0.03645687 -0.29916477 0.09032122 0.099472938 -409.68653 0 130800 -409.68653 -409.68653 -0.017059418 0.036693328 0.0059698439 -0.093841427 -409.68653 0 130900 -409.68653 -409.68653 0.0016493279 -0.00097275082 0.002059952 0.0038607825 -409.68653 0 131000 -409.68653 -409.68653 -6.0368113e-08 -2.9520692e-07 1.1898518e-07 -4.8825943e-09 -409.68653 0 131100 -409.68653 -409.68653 -1.6150176e-07 5.6073723e-08 -1.9473865e-07 -3.4584034e-07 -409.68653 0 131200 -409.68653 -409.68653 -4.7830121e-09 -4.6182317e-09 -5.7814969e-09 -3.9493076e-09 -409.68653 0 131300 -409.68653 -409.68653 1.2203623e-09 8.9404741e-09 4.2143339e-09 -9.493721e-09 -409.68653 0 131396 -409.68653 -409.68653 4.4506055e-10 1.5428741e-10 -1.2786611e-10 1.3087604e-09 -409.68653 0 Loop time of 1.3459 on 1 procs for 935 steps with 116 atoms 67.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.68466422 -409.686532683 -409.686532683 Force two-norm initial, final = 0.580282 1.4452e-12 Force max component initial, final = 0.547679 1.12253e-12 Final line search alpha, max atom move = 1 1.12253e-12 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.147 | 1.147 | 1.147 | 0.0 | 85.22 Neigh | 0.036098 | 0.036098 | 0.036098 | 0.0 | 2.68 Comm | 0.040642 | 0.040642 | 0.040642 | 0.0 | 3.02 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.01 Modify | 0.00087643 | 0.00087643 | 0.00087643 | 0.0 | 0.07 Other | | 0.1211 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19530 ave 19530 max 19530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19530 Ave neighs/atom = 168.362 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 : 131396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131396 -409.74848 -409.74848 -246.80149 131.56224 -72.772321 -799.1944 -409.74848 0 131400 -409.74977 -409.74977 -938.64642 -1461.1954 -524.69428 -830.04954 -409.74977 0 131500 -409.75146 -409.75146 -2.5541897 -4.4923451 -2.1551739 -1.0150501 -409.75146 0 131600 -409.75147 -409.75147 -1.77207 -1.2757735 -2.8637985 -1.1766379 -409.75147 0 131700 -409.75147 -409.75147 -0.41411488 -0.43501812 -0.60566529 -0.20166124 -409.75147 0 131800 -409.75147 -409.75147 0.10724693 0.18771518 0.021727132 0.11229846 -409.75147 0 131900 -409.75147 -409.75147 0.013554891 -0.044956725 0.040901403 0.044719995 -409.75147 0 132000 -409.75147 -409.75147 0.0090779436 0.00486174 0.010495297 0.011876794 -409.75147 0 132100 -409.75147 -409.75147 0.00015603045 0.0018408485 -0.003504747 0.0021319899 -409.75147 0 132200 -409.75147 -409.75147 1.6763643e-06 1.6737814e-06 1.5279537e-06 1.8273579e-06 -409.75147 0 132300 -409.75147 -409.75147 6.9278804e-09 -1.6087726e-09 6.9657005e-09 1.5426713e-08 -409.75147 0 132400 -409.75147 -409.75147 -1.0240414e-08 -9.5919753e-09 3.0750173e-10 -2.1436768e-08 -409.75147 0 132500 -409.75147 -409.75147 -1.7072057e-09 -2.8521091e-09 -2.7549205e-10 -1.9940158e-09 -409.75147 0 132562 -409.75147 -409.75147 1.4757544e-10 -2.320489e-11 -3.680364e-10 8.3396761e-10 -409.75147 0 Loop time of 1.98589 on 1 procs for 1166 steps with 116 atoms 57.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.748478889 -409.751470548 -409.751470548 Force two-norm initial, final = 0.726733 1.45241e-12 Force max component initial, final = 0.685286 7.15148e-13 Final line search alpha, max atom move = 1 7.15148e-13 Iterations, force evaluations = 1166 2332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7449 | 1.7449 | 1.7449 | 0.0 | 87.86 Neigh | 0.039652 | 0.039652 | 0.039652 | 0.0 | 2.00 Comm | 0.051181 | 0.051181 | 0.051181 | 0.0 | 2.58 Output | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 0.01 Modify | 0.0010757 | 0.0010757 | 0.0010757 | 0.0 | 0.05 Other | | 0.1489 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 63 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 : 132562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132562 -409.82444 -409.82444 -247.13923 161.88708 -1.1708356 -902.13393 -409.82444 0 132600 -409.8281 -409.8281 131.26025 170.73024 179.36692 43.683605 -409.8281 0 132700 -409.82827 -409.82827 4.5849817 2.2609088 2.1757259 9.3183105 -409.82827 0 132800 -409.82827 -409.82827 0.67511811 0.90637918 0.47385737 0.64511778 -409.82827 0 132900 -409.82827 -409.82827 0.14457516 0.46037467 0.16967884 -0.19632804 -409.82827 0 133000 -409.82828 -409.82828 0.067954495 0.18170716 -0.22909195 0.25124827 -409.82828 0 133100 -409.82828 -409.82828 0.10598145 -0.021546925 0.33580988 0.0036813993 -409.82828 0 133200 -409.82828 -409.82828 0.040487993 -0.16529048 0.075779816 0.21097464 -409.82828 0 133300 -409.82828 -409.82828 0.11675495 0.085652081 0.12475284 0.13985994 -409.82828 0 133326 -409.82828 -409.82828 0.00019858194 0.0027310337 -0.00044486967 -0.0016904182 -409.82828 0 Loop time of 1.13132 on 1 procs for 764 steps with 116 atoms 76.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.824437575 -409.828275064 -409.828275064 Force two-norm initial, final = 0.819528 5.32253e-06 Force max component initial, final = 0.773342 2.34011e-06 Final line search alpha, max atom move = 1 2.34011e-06 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88077 | 0.88077 | 0.88077 | 0.0 | 77.85 Neigh | 0.070829 | 0.070829 | 0.070829 | 0.0 | 6.26 Comm | 0.048997 | 0.048997 | 0.048997 | 0.0 | 4.33 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00085449 | 0.00085449 | 0.00085449 | 0.0 | 0.08 Other | | 0.1297 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 79 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 133326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133326 -409.91116 -409.91116 -318.86472 143.23548 8.1974448 -1108.0271 -409.91116 0 133400 -409.91652 -409.91652 6.6325595 -2.073613 22.979369 -1.0080776 -409.91652 0 133500 -409.91661 -409.91661 -0.1550749 3.1831035 -3.4123051 -0.23602305 -409.91661 0 133600 -409.91662 -409.91662 0.31303486 -0.74491365 0.90498447 0.77903376 -409.91662 0 133700 -409.91662 -409.91662 0.25847534 0.31068568 0.22625589 0.23848445 -409.91662 0 133800 -409.91662 -409.91662 0.006361872 0.098168941 -0.021629741 -0.057453584 -409.91662 0 133900 -409.91662 -409.91662 0.0036845525 0.013843249 0.0042262699 -0.007015861 -409.91662 0 134000 -409.91662 -409.91662 0.0052939786 0.0053975311 0.0030594594 0.0074249452 -409.91662 0 134100 -409.91662 -409.91662 -6.2206638e-06 4.0103528e-06 7.5220909e-06 -3.0194435e-05 -409.91662 0 134200 -409.91662 -409.91662 -1.0532075e-06 -1.4087594e-07 2.8692026e-07 -3.3056668e-06 -409.91662 0 134300 -409.91662 -409.91662 -1.9583785e-10 -2.9172786e-10 1.8150984e-10 -4.7729554e-10 -409.91662 0 134356 -409.91662 -409.91662 -4.6802566e-10 -4.9856544e-09 -1.6923909e-10 3.7508165e-09 -409.91662 0 Loop time of 1.7621 on 1 procs for 1030 steps with 116 atoms 61.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.911161787 -409.916616104 -409.916616104 Force two-norm initial, final = 0.994719 5.9918e-12 Force max component initial, final = 0.94958 4.27044e-12 Final line search alpha, max atom move = 1 4.27044e-12 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4951 | 1.4951 | 1.4951 | 0.0 | 84.85 Neigh | 0.080291 | 0.080291 | 0.080291 | 0.0 | 4.56 Comm | 0.032228 | 0.032228 | 0.032228 | 0.0 | 1.83 Output | 0.00063157 | 0.00063157 | 0.00063157 | 0.0 | 0.04 Modify | 0.0010614 | 0.0010614 | 0.0010614 | 0.0 | 0.06 Other | | 0.1528 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 110 Dangerous builds = 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 : 134356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134356 -410.00897 -410.00897 -360.39204 102.06475 8.9022597 -1192.1431 -410.00897 0 134400 -410.01526 -410.01526 -15.997172 -18.835283 -44.601903 15.44567 -410.01526 0 134500 -410.01549 -410.01549 5.1711178 3.312906 2.4901443 9.7103032 -410.01549 0 134600 -410.01549 -410.01549 -0.38267286 0.71292817 -2.0735677 0.21262097 -410.01549 0 134700 -410.01549 -410.01549 -0.19045995 0.80562664 -0.76196014 -0.61504635 -410.01549 0 134800 -410.01549 -410.01549 0.073603741 1.1966094 0.070861874 -1.04666 -410.01549 0 134900 -410.01549 -410.01549 0.022998467 -0.04098555 0.054283996 0.055696956 -410.01549 0 135000 -410.01549 -410.01549 -0.081572139 -0.057206566 -0.099263973 -0.088245878 -410.01549 0 135100 -410.01549 -410.01549 3.6214926e-05 -1.9514056e-05 -0.0012194487 0.0013476075 -410.01549 0 135200 -410.01549 -410.01549 3.5401545e-06 1.7073239e-05 1.818824e-05 -2.4641016e-05 -410.01549 0 135300 -410.01549 -410.01549 -1.1479709e-08 -5.1499017e-09 -9.6051943e-09 -1.9684032e-08 -410.01549 0 135400 -410.01549 -410.01549 5.2673039e-09 8.2430951e-09 3.0452973e-09 4.5135193e-09 -410.01549 0 135438 -410.01549 -410.01549 -4.7602959e-09 1.5769538e-10 -2.0374972e-09 -1.2401086e-08 -410.01549 0 Loop time of 1.73129 on 1 procs for 1082 steps with 116 atoms 59.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.008970359 -410.015488446 -410.015488446 Force two-norm initial, final = 1.06719 1.09335e-11 Force max component initial, final = 1.02132 1.06259e-11 Final line search alpha, max atom move = 1 1.06259e-11 Iterations, force evaluations = 1082 2164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4944 | 1.4944 | 1.4944 | 0.0 | 86.32 Neigh | 0.083446 | 0.083446 | 0.083446 | 0.0 | 4.82 Comm | 0.031379 | 0.031379 | 0.031379 | 0.0 | 1.81 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.01 Modify | 0.00097537 | 0.00097537 | 0.00097537 | 0.0 | 0.06 Other | | 0.1209 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 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 : 135438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135438 -410.11446 -410.11446 -325.61404 132.8809 47.015387 -1156.7384 -410.11446 0 135500 -410.12093 -410.12093 -4.7784714 3.8584708 -0.15581504 -18.03807 -410.12093 0 135600 -410.121 -410.121 0.6792885 -0.7948649 -0.76529362 3.598024 -410.121 0 135700 -410.121 -410.121 -0.037408962 -0.076916291 0.047776236 -0.083086832 -410.121 0 135800 -410.121 -410.121 -0.028252383 -0.2603312 0.19701053 -0.021436476 -410.121 0 135900 -410.121 -410.121 -0.00015092976 0.00013508876 0.00017686367 -0.00076474171 -410.121 0 136000 -410.121 -410.121 -3.4430101e-06 -1.061987e-06 -1.034965e-05 1.0826068e-06 -410.121 0 136100 -410.121 -410.121 2.3247712e-07 -1.7406403e-07 4.8542636e-07 3.8606903e-07 -410.121 0 136200 -410.121 -410.121 -3.0896786e-09 -3.5723041e-09 -4.0370847e-10 -5.2930234e-09 -410.121 0 136242 -410.121 -410.121 -6.4528365e-09 -6.7427821e-09 -1.0204579e-08 -2.4111488e-09 -410.121 0 Loop time of 1.25018 on 1 procs for 804 steps with 116 atoms 60.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.114462749 -410.121001916 -410.121001916 Force two-norm initial, final = 1.04334 1.07603e-11 Force max component initial, final = 0.990615 8.7363e-12 Final line search alpha, max atom move = 1 8.7363e-12 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0893 | 1.0893 | 1.0893 | 0.0 | 87.13 Neigh | 0.023254 | 0.023254 | 0.023254 | 0.0 | 1.86 Comm | 0.030821 | 0.030821 | 0.030821 | 0.0 | 2.47 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.00076723 | 0.00076723 | 0.00076723 | 0.0 | 0.06 Other | | 0.1059 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 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 : 136242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136242 -410.22136 -410.22136 -303.54817 95.012534 62.432726 -1068.0898 -410.22136 0 136300 -410.22781 -410.22781 8.4845908 -18.482384 89.873425 -45.937269 -410.22781 0 136400 -410.22791 -410.22791 -0.54502732 16.964588 -9.6798607 -8.919809 -410.22791 0 136500 -410.22792 -410.22792 -0.47170691 -0.28299078 -3.4602588 2.3281289 -410.22792 0 136600 -410.22792 -410.22792 0.13711481 3.0634482 -1.7351549 -0.91694885 -410.22792 0 136691 -410.22792 -410.22792 0.033261919 0.0033935929 -0.003378893 0.099771058 -410.22792 0 Loop time of 0.510273 on 1 procs for 449 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.22136181 -410.227916623 -410.227916623 Force two-norm initial, final = 0.968128 0.000130777 Force max component initial, final = 0.914404 8.54342e-05 Final line search alpha, max atom move = 1 8.54342e-05 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42127 | 0.42127 | 0.42127 | 0.0 | 82.56 Neigh | 0.035028 | 0.035028 | 0.035028 | 0.0 | 6.86 Comm | 0.01465 | 0.01465 | 0.01465 | 0.0 | 2.87 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.0004065 | 0.0004065 | 0.0004065 | 0.0 | 0.08 Other | | 0.03884 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 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 : 136691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136691 -410.32571 -410.32571 -275.54295 54.87035 111.07461 -992.5738 -410.32571 0 136700 -410.33005 -410.33005 -518.89194 -886.01763 -442.69967 -227.95851 -410.33005 0 136800 -410.3312 -410.3312 2.8344179 6.0972665 -0.63862621 3.0446133 -410.3312 0 136900 -410.33122 -410.33122 0.87871295 -1.2638285 2.8437449 1.0562224 -410.33122 0 137000 -410.33122 -410.33122 0.94052453 0.48252545 0.76508311 1.573965 -410.33122 0 137100 -410.33122 -410.33122 0.028888119 0.028762562 0.0713152 -0.013413404 -410.33122 0 137200 -410.33122 -410.33122 0.0065030919 0.0013647664 -0.012818885 0.030963395 -410.33122 0 137300 -410.33122 -410.33122 0.019730746 0.020860787 -0.025976036 0.064307488 -410.33122 0 137400 -410.33122 -410.33122 0.03846759 0.081964669 0.05386332 -0.020425218 -410.33122 0 137500 -410.33122 -410.33122 4.7052296e-05 6.0718519e-05 4.274175e-05 3.7696619e-05 -410.33122 0 137600 -410.33122 -410.33122 -2.5337571e-08 -9.9410619e-08 -1.8560381e-07 2.0900172e-07 -410.33122 0 137647 -410.33122 -410.33122 -3.5475503e-09 -1.223181e-08 -3.0472719e-09 4.6364314e-09 -410.33122 0 Loop time of 1.09036 on 1 procs for 956 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.325711073 -410.33121712 -410.33121712 Force two-norm initial, final = 0.903315 1.93015e-11 Force max component initial, final = 0.849474 1.04638e-11 Final line search alpha, max atom move = 1 1.04638e-11 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93872 | 0.93872 | 0.93872 | 0.0 | 86.09 Neigh | 0.02996 | 0.02996 | 0.02996 | 0.0 | 2.75 Comm | 0.028176 | 0.028176 | 0.028176 | 0.0 | 2.58 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.02 Modify | 0.00089598 | 0.00089598 | 0.00089598 | 0.0 | 0.08 Other | | 0.09241 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 137647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137647 -410.4189 -410.4189 -220.56251 2.2332127 171.5307 -835.45145 -410.4189 0 137700 -410.42315 -410.42315 -8.6297223 -8.8820214 18.127348 -35.134494 -410.42315 0 137800 -410.42328 -410.42328 0.13305198 -2.2907437 0.26344268 2.426457 -410.42328 0 137900 -410.42328 -410.42328 0.15754013 0.13921398 -0.039310461 0.37271687 -410.42328 0 138000 -410.42328 -410.42328 0.0033229239 -0.056416092 0.092878818 -0.026493955 -410.42328 0 138100 -410.42328 -410.42328 -3.7320141e-05 0.000315044 0.00019490421 -0.00062190864 -410.42328 0 138200 -410.42328 -410.42328 -8.630843e-07 -5.6294594e-05 5.2926667e-05 7.7867382e-07 -410.42328 0 138300 -410.42328 -410.42328 5.1465807e-08 8.1238418e-07 -8.274611e-07 1.6947434e-07 -410.42328 0 138342 -410.42328 -410.42328 -5.0652158e-09 5.0452117e-08 -7.1065002e-08 5.4172371e-09 -410.42328 0 Loop time of 0.903306 on 1 procs for 695 steps with 116 atoms 76.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.418900876 -410.423280035 -410.423280035 Force two-norm initial, final = 0.771843 7.92539e-11 Force max component initial, final = 0.714824 6.07824e-11 Final line search alpha, max atom move = 1 6.07824e-11 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78451 | 0.78451 | 0.78451 | 0.0 | 86.85 Neigh | 0.039496 | 0.039496 | 0.039496 | 0.0 | 4.37 Comm | 0.020095 | 0.020095 | 0.020095 | 0.0 | 2.22 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 0.07 Other | | 0.05844 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 68 Dangerous builds = 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 : 138342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138342 -410.49483 -410.49483 -165.84104 -84.542765 230.86508 -643.84544 -410.49483 0 138400 -410.49735 -410.49735 3.2081167 -2.5706796 18.034819 -5.8397888 -410.49735 0 138500 -410.4974 -410.4974 0.10023507 0.38960116 0.018431769 -0.10732771 -410.4974 0 138600 -410.4974 -410.4974 0.2578989 0.5102463 0.27362323 -0.010172833 -410.4974 0 138700 -410.4974 -410.4974 3.7749743e-06 0.018273512 -0.0098109654 -0.0084512219 -410.4974 0 138800 -410.4974 -410.4974 -3.2009897e-05 -2.9695845e-05 -2.9555126e-05 -3.6778719e-05 -410.4974 0 138900 -410.4974 -410.4974 2.8609267e-08 -5.2174272e-08 9.2136308e-08 4.5865765e-08 -410.4974 0 138985 -410.4974 -410.4974 3.7078779e-09 -4.6917842e-10 6.1306166e-09 5.4621955e-09 -410.4974 0 Loop time of 0.690184 on 1 procs for 643 steps with 116 atoms 90.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.494827981 -410.497401313 -410.497401313 Force two-norm initial, final = 0.622414 7.32032e-12 Force max component initial, final = 0.550757 5.24256e-12 Final line search alpha, max atom move = 1 5.24256e-12 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57158 | 0.57158 | 0.57158 | 0.0 | 82.82 Neigh | 0.027898 | 0.027898 | 0.027898 | 0.0 | 4.04 Comm | 0.018034 | 0.018034 | 0.018034 | 0.0 | 2.61 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.02 Modify | 0.00054383 | 0.00054383 | 0.00054383 | 0.0 | 0.08 Other | | 0.07199 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 138985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138985 -410.547 -410.547 -150.20056 -214.43234 277.11192 -513.28126 -410.547 0 139000 -410.54823 -410.54823 -63.006418 -119.78482 14.19153 -83.425968 -410.54823 0 139100 -410.54844 -410.54844 1.1971084 -2.2042295 6.0610772 -0.26552261 -410.54844 0 139200 -410.54845 -410.54845 -0.2323264 -1.1396 2.6018613 -2.1592405 -410.54845 0 139300 -410.54845 -410.54845 -0.16621956 -0.1335859 -0.22768773 -0.13738506 -410.54845 0 139400 -410.54845 -410.54845 0.00012795797 0.0054912104 -0.0048003764 -0.00030696015 -410.54845 0 139500 -410.54845 -410.54845 1.3071249e-07 -8.5778683e-07 -7.3231119e-07 1.9822355e-06 -410.54845 0 139600 -410.54845 -410.54845 9.3329612e-09 7.7374867e-09 5.0254832e-09 1.5235914e-08 -410.54845 0 139700 -410.54845 -410.54845 -1.5966408e-09 -9.5791713e-10 5.9970051e-10 -4.4317058e-09 -410.54845 0 139701 -410.54845 -410.54845 -4.6064343e-10 -3.3576969e-09 5.8110782e-10 1.3946588e-09 -410.54845 0 Loop time of 1.00911 on 1 procs for 716 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.54699894 -410.54844571 -410.54844571 Force two-norm initial, final = 0.55073 3.60529e-12 Force max component initial, final = 0.43901 2.8718e-12 Final line search alpha, max atom move = 1 2.8718e-12 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81371 | 0.81371 | 0.81371 | 0.0 | 80.64 Neigh | 0.069353 | 0.069353 | 0.069353 | 0.0 | 6.87 Comm | 0.025337 | 0.025337 | 0.025337 | 0.0 | 2.51 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.02 Modify | 0.00087476 | 0.00087476 | 0.00087476 | 0.0 | 0.09 Other | | 0.09968 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 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 : 139701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139701 -410.57349 -410.57349 -78.477791 -295.69821 319.35219 -259.08735 -410.57349 0 139800 -410.57393 -410.57393 -2.6804481 -0.6118829 -4.8987446 -2.5307167 -410.57393 0 139900 -410.57393 -410.57393 -0.34241976 -1.1359615 0.15510356 -0.046401397 -410.57393 0 140000 -410.57393 -410.57393 -0.20019439 -0.31224487 -0.41319468 0.12485639 -410.57393 0 140100 -410.57393 -410.57393 0.064019666 0.25371 -0.08849817 0.026847167 -410.57393 0 140200 -410.57393 -410.57393 0.096272258 0.17811747 0.049385181 0.061314124 -410.57393 0 140300 -410.57393 -410.57393 0.00093262448 0.0030914078 0.0017177784 -0.0020113128 -410.57393 0 140400 -410.57393 -410.57393 0.00089393213 0.0049216186 -0.0068925678 0.0046527456 -410.57393 0 140500 -410.57393 -410.57393 1.0115459e-09 -1.8919857e-08 1.5798938e-08 6.1555566e-09 -410.57393 0 140600 -410.57393 -410.57393 -4.5872946e-09 -4.0393556e-09 4.1206158e-09 -1.3843144e-08 -410.57393 0 140700 -410.57393 -410.57393 -9.8708753e-10 2.5475489e-09 -1.8194605e-09 -3.6893511e-09 -410.57393 0 140743 -410.57393 -410.57393 2.3897077e-09 6.8898606e-09 5.2711854e-10 -2.4785615e-10 -410.57393 0 Loop time of 2.16732 on 1 procs for 1042 steps with 116 atoms 51.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.573485273 -410.573933379 -410.573933379 Force two-norm initial, final = 0.439615 5.99221e-12 Force max component initial, final = 0.27311 5.89312e-12 Final line search alpha, max atom move = 1 5.89312e-12 Iterations, force evaluations = 1042 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9654 | 1.9654 | 1.9654 | 0.0 | 90.68 Neigh | 0.011563 | 0.011563 | 0.011563 | 0.0 | 0.53 Comm | 0.043376 | 0.043376 | 0.043376 | 0.0 | 2.00 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.01 Modify | 0.001193 | 0.001193 | 0.001193 | 0.0 | 0.06 Other | | 0.1455 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19566 ave 19566 max 19566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19566 Ave neighs/atom = 168.672 Neighbor list builds = 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 : 140743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140743 -410.57535 -410.57535 -2.2021082 -352.97282 355.06163 -8.6951375 -410.57535 0 140800 -410.57546 -410.57546 0.33322416 -0.80649309 -1.1813064 2.987472 -410.57546 0 140900 -410.57546 -410.57546 -0.48686002 -1.8591527 0.40317787 -0.0046052285 -410.57546 0 141000 -410.57546 -410.57546 -0.18632066 -0.61303162 -0.13468092 0.18875056 -410.57546 0 141100 -410.57546 -410.57546 0.24463158 0.50500381 -0.24629132 0.47518224 -410.57546 0 141200 -410.57546 -410.57546 0.0036052119 -0.013298546 -0.0083240244 0.032438206 -410.57546 0 141300 -410.57546 -410.57546 -0.013458211 -0.012570769 -0.0094576069 -0.018346257 -410.57546 0 141326 -410.57546 -410.57546 -0.00064661363 -0.0057289022 0.001917045 0.0018720164 -410.57546 0 Loop time of 1.22923 on 1 procs for 583 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.575345077 -410.575457402 -410.575457402 Force two-norm initial, final = 0.428578 8.78306e-06 Force max component initial, final = 0.30363 4.90051e-06 Final line search alpha, max atom move = 1 4.90051e-06 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0589 | 1.0589 | 1.0589 | 0.0 | 86.14 Neigh | 0.021919 | 0.021919 | 0.021919 | 0.0 | 1.78 Comm | 0.048142 | 0.048142 | 0.048142 | 0.0 | 3.92 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.01 Modify | 0.00060606 | 0.00060606 | 0.00060606 | 0.0 | 0.05 Other | | 0.09953 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19562 ave 19562 max 19562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19562 Ave neighs/atom = 168.638 Neighbor list builds = 11 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 141326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141326 -410.55107 -410.55107 70.932301 9.3800965 -40.693333 244.11014 -410.55107 0 141400 -410.55138 -410.55138 3.3065011 4.4681539 1.920152 3.5311975 -410.55138 0 141500 -410.55138 -410.55138 -0.58303173 -1.4722767 -1.0390985 0.76228007 -410.55138 0 141600 -410.55138 -410.55138 -0.34097481 -0.32712081 -0.47993145 -0.21587217 -410.55138 0 141700 -410.55138 -410.55138 -0.027710085 -0.073013228 -0.031156513 0.021039487 -410.55138 0 141800 -410.55138 -410.55138 0.002644973 -0.00066667633 0.0051979632 0.0034036321 -410.55138 0 141900 -410.55138 -410.55138 1.7164059e-05 2.7174769e-05 1.674875e-06 2.2642534e-05 -410.55138 0 142000 -410.55138 -410.55138 2.4563317e-07 9.5897484e-08 -5.3780361e-08 6.9478238e-07 -410.55138 0 142100 -410.55138 -410.55138 -1.7033331e-10 7.4965311e-09 -1.2534465e-08 4.5269342e-09 -410.55138 0 142158 -410.55138 -410.55138 -8.3307704e-10 1.7287544e-09 -9.1250349e-10 -3.3154821e-09 -410.55138 0 Loop time of 1.58941 on 1 procs for 832 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.551068228 -410.551379371 -410.551379371 Force two-norm initial, final = 0.222671 5.18632e-12 Force max component initial, final = 0.20875 2.83501e-12 Final line search alpha, max atom move = 1 2.83501e-12 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4076 | 1.4076 | 1.4076 | 0.0 | 88.56 Neigh | 0.013045 | 0.013045 | 0.013045 | 0.0 | 0.82 Comm | 0.035138 | 0.035138 | 0.035138 | 0.0 | 2.21 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.00080252 | 0.00080252 | 0.00080252 | 0.0 | 0.05 Other | | 0.1327 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 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 : 142158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142158 -410.52824 -410.52824 67.979827 -374.6223 339.61387 238.94791 -410.52824 0 142200 -410.52861 -410.52861 -1.1265994 1.7908057 7.6018922 -12.772496 -410.52861 0 142300 -410.52863 -410.52863 0.96425025 1.8358776 0.61228409 0.44458908 -410.52863 0 142400 -410.52863 -410.52863 1.0036453 1.5542416 0.29027796 1.1664164 -410.52863 0 142500 -410.52863 -410.52863 0.18897603 -0.027651335 0.21583137 0.37874804 -410.52863 0 142600 -410.52863 -410.52863 0.010486472 -0.0029473274 0.025967077 0.008439666 -410.52863 0 142700 -410.52863 -410.52863 0.15183966 0.3427871 0.094637594 0.01809429 -410.52863 0 142800 -410.52863 -410.52863 0.029769494 0.027537167 0.038791497 0.022979818 -410.52863 0 142900 -410.52863 -410.52863 0.0018278253 0.0067510884 -0.0079046327 0.0066370201 -410.52863 0 142948 -410.52863 -410.52863 0.0035755178 0.0049840475 0.00019220342 0.0055503025 -410.52863 0 Loop time of 1.15722 on 1 procs for 790 steps with 116 atoms 63.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.528236606 -410.528625421 -410.528625421 Force two-norm initial, final = 0.483106 6.40237e-06 Force max component initial, final = 0.320374 4.74623e-06 Final line search alpha, max atom move = 1 4.74623e-06 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0359 | 1.0359 | 1.0359 | 0.0 | 89.52 Neigh | 0.0086842 | 0.0086842 | 0.0086842 | 0.0 | 0.75 Comm | 0.020326 | 0.020326 | 0.020326 | 0.0 | 1.76 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.01 Modify | 0.0164 | 0.0164 | 0.0164 | 0.0 | 1.42 Other | | 0.07579 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 22 Dangerous builds = 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 : 142948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142948 -410.49271 -410.49271 110.10058 -375.06123 329.54463 375.81834 -410.49271 0 143000 -410.49348 -410.49348 -1.9796039 -3.2229875 -3.2337954 0.51797115 -410.49348 0 143100 -410.49349 -410.49349 0.32247487 0.35771125 0.30371663 0.30599674 -410.49349 0 143200 -410.49349 -410.49349 -0.0062381013 0.012830964 -0.016546401 -0.014998867 -410.49349 0 143300 -410.49349 -410.49349 -0.0013537761 0.00076785115 -0.0029006857 -0.0019284938 -410.49349 0 143400 -410.49349 -410.49349 -5.3296509e-06 -5.3365077e-06 -5.1709139e-06 -5.481531e-06 -410.49349 0 143428 -410.49349 -410.49349 -6.3430461e-08 -1.4944046e-06 6.4694528e-07 6.5716796e-07 -410.49349 0 Loop time of 0.631422 on 1 procs for 480 steps with 116 atoms 81.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.492714451 -410.493489416 -410.493489416 Force two-norm initial, final = 0.544529 1.52652e-09 Force max component initial, final = 0.321413 1.27859e-09 Final line search alpha, max atom move = 1 1.27859e-09 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52196 | 0.52196 | 0.52196 | 0.0 | 82.66 Neigh | 0.045478 | 0.045478 | 0.045478 | 0.0 | 7.20 Comm | 0.018453 | 0.018453 | 0.018453 | 0.0 | 2.92 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 0.08 Other | | 0.04493 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19530 ave 19530 max 19530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19530 Ave neighs/atom = 168.362 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 143428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143428 -410.45144 -410.45144 112.83445 -354.01171 290.31456 402.20051 -410.45144 0 143500 -410.45237 -410.45237 -0.27725775 -10.050518 4.8938872 4.3248571 -410.45237 0 143600 -410.45238 -410.45238 1.0823436 1.5193002 1.5747067 0.15302401 -410.45238 0 143700 -410.45238 -410.45238 0.87699972 1.4232878 1.2181138 -0.010402495 -410.45238 0 143800 -410.45238 -410.45238 0.015643623 0.00063669857 -0.0094954759 0.055789646 -410.45238 0 143843 -410.45238 -410.45238 -0.203084 -0.09893966 -0.15690132 -0.35341103 -410.45238 0 Loop time of 0.583043 on 1 procs for 415 steps with 116 atoms 74.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.451438805 -410.452384498 -410.452384498 Force two-norm initial, final = 0.534359 0.000342778 Force max component initial, final = 0.344003 0.000302239 Final line search alpha, max atom move = 1 0.000302239 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49554 | 0.49554 | 0.49554 | 0.0 | 84.99 Neigh | 0.016013 | 0.016013 | 0.016013 | 0.0 | 2.75 Comm | 0.012663 | 0.012663 | 0.012663 | 0.0 | 2.17 Output | 7.9632e-05 | 7.9632e-05 | 7.9632e-05 | 0.0 | 0.01 Modify | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.07 Other | | 0.05835 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 143843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143843 -410.41015 -410.41015 85.46456 -309.71533 228.04478 338.06423 -410.41015 0 143900 -410.41097 -410.41097 5.0227926 -13.042621 14.830784 13.280215 -410.41097 0 144000 -410.41099 -410.41099 1.4375139 1.1041961 -0.87888386 4.0872294 -410.41099 0 144100 -410.41099 -410.41099 0.65129215 0.48921268 -0.16179504 1.6264588 -410.41099 0 144200 -410.41099 -410.41099 0.17772588 1.7270451 -0.84907296 -0.34479447 -410.41099 0 144300 -410.41099 -410.41099 0.012309599 -0.048046184 -0.0072305436 0.092205525 -410.41099 0 144400 -410.41099 -410.41099 0.11501893 0.14318783 0.066297958 0.135571 -410.41099 0 144500 -410.41099 -410.41099 0.0039163258 0.031045206 -0.020389085 0.0010928563 -410.41099 0 144600 -410.41099 -410.41099 -8.7933689e-06 -0.000222287 0.00021724185 -2.1334963e-05 -410.41099 0 144700 -410.41099 -410.41099 6.8955774e-08 -1.3263797e-06 1.1612917e-06 3.7195533e-07 -410.41099 0 144800 -410.41099 -410.41099 2.0506963e-08 4.1255595e-08 8.1642601e-09 1.2101034e-08 -410.41099 0 144885 -410.41099 -410.41099 -1.8691403e-10 4.8896117e-10 5.133559e-10 -1.5630592e-09 -410.41099 0 Loop time of 1.81696 on 1 procs for 1042 steps with 116 atoms 58.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.410151635 -410.410988384 -410.410988384 Force two-norm initial, final = 0.452647 1.85524e-12 Force max component initial, final = 0.289176 1.33688e-12 Final line search alpha, max atom move = 1 1.33688e-12 Iterations, force evaluations = 1042 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5228 | 1.5228 | 1.5228 | 0.0 | 83.81 Neigh | 0.051596 | 0.051596 | 0.051596 | 0.0 | 2.84 Comm | 0.029652 | 0.029652 | 0.029652 | 0.0 | 1.63 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.01 Modify | 0.0011573 | 0.0011573 | 0.0011573 | 0.0 | 0.06 Other | | 0.2116 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 44 Dangerous builds = 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 : 144885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144885 -410.3732 -410.3732 71.030758 -248.5122 174.81001 286.79446 -410.3732 0 144900 -410.37373 -410.37373 -28.779162 -69.16998 48.22499 -65.392496 -410.37373 0 145000 -410.3738 -410.3738 -5.979025 -5.1946854 -2.9778931 -9.7644965 -410.3738 0 145100 -410.3738 -410.3738 0.18731863 0.30916455 0.20898422 0.043807112 -410.3738 0 145200 -410.3738 -410.3738 0.014217836 0.012131179 -0.021943473 0.052465802 -410.3738 0 145300 -410.3738 -410.3738 0.092214155 0.11547998 0.21820347 -0.057040991 -410.3738 0 145400 -410.3738 -410.3738 0.0015294187 0.0050471832 -7.8087675e-06 -0.0004511182 -410.3738 0 145500 -410.3738 -410.3738 -8.6576934e-06 0.00023316459 -8.5861543e-05 -0.00017327613 -410.3738 0 145600 -410.3738 -410.3738 -8.1029058e-05 -0.00026019759 1.506929e-05 2.0411208e-06 -410.3738 0 145700 -410.3738 -410.3738 -2.0816753e-09 3.6730614e-08 -6.7263597e-08 2.4287957e-08 -410.3738 0 145800 -410.3738 -410.3738 3.9543773e-09 2.6045385e-09 6.9012866e-09 2.3573068e-09 -410.3738 0 145868 -410.3738 -410.3738 5.9337396e-10 1.1132626e-09 -1.4812977e-09 2.1481571e-09 -410.3738 0 Loop time of 1.96492 on 1 procs for 983 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.373197153 -410.373798869 -410.373798869 Force two-norm initial, final = 0.371153 2.6422e-12 Force max component initial, final = 0.245341 1.83751e-12 Final line search alpha, max atom move = 1 1.83751e-12 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.67 | 1.67 | 1.67 | 0.0 | 84.99 Neigh | 0.025317 | 0.025317 | 0.025317 | 0.0 | 1.29 Comm | 0.059238 | 0.059238 | 0.059238 | 0.0 | 3.01 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.01 Modify | 0.0010338 | 0.0010338 | 0.0010338 | 0.0 | 0.05 Other | | 0.2091 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 145868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145868 -410.34422 -410.34422 95.839964 -100.09672 137.79713 249.81949 -410.34422 0 145900 -410.34462 -410.34462 0.37996933 -0.62723845 -3.416773 5.1839195 -410.34462 0 146000 -410.34464 -410.34464 -0.16508946 -0.16229274 -0.46707088 0.13409524 -410.34464 0 146100 -410.34464 -410.34464 0.63102896 0.39026124 1.1824729 0.32035277 -410.34464 0 146200 -410.34464 -410.34464 0.19071024 0.26084489 0.26417647 0.047109365 -410.34464 0 146300 -410.34464 -410.34464 0.0028747614 -0.0051526845 -0.0035386539 0.017315623 -410.34464 0 146310 -410.34464 -410.34464 -0.021949114 0.010854739 -0.054183712 -0.022518367 -410.34464 0 Loop time of 0.546667 on 1 procs for 442 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.344216665 -410.344636104 -410.344636104 Force two-norm initial, final = 0.272015 5.18142e-05 Force max component initial, final = 0.213725 4.63569e-05 Final line search alpha, max atom move = 1 4.63569e-05 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4664 | 0.4664 | 0.4664 | 0.0 | 85.32 Neigh | 0.018872 | 0.018872 | 0.018872 | 0.0 | 3.45 Comm | 0.014127 | 0.014127 | 0.014127 | 0.0 | 2.58 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00047922 | 0.00047922 | 0.00047922 | 0.0 | 0.09 Other | | 0.04671 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 34 Dangerous builds = 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 : 146310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146310 -410.32589 -410.32589 81.57984 -54.559579 95.213235 204.08586 -410.32589 0 146400 -410.3261 -410.3261 7.1634139 3.6216497 9.4133974 8.4551946 -410.3261 0 146500 -410.3261 -410.3261 0.011487382 -0.011826285 0.011552072 0.034736358 -410.3261 0 146600 -410.3261 -410.3261 -0.03344746 0.21473048 -0.057763582 -0.25730928 -410.3261 0 146700 -410.3261 -410.3261 0.001911513 0.0078926015 -0.0040434512 0.0018853888 -410.3261 0 146800 -410.3261 -410.3261 1.6909707e-05 0.00037993878 -0.00044444028 0.00011523062 -410.3261 0 146842 -410.3261 -410.3261 8.6639422e-07 2.2507422e-05 -3.1380481e-05 1.1472242e-05 -410.3261 0 Loop time of 0.649459 on 1 procs for 532 steps with 116 atoms 88.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.325892084 -410.326096346 -410.326096346 Force two-norm initial, final = 0.206157 5.45998e-08 Force max component initial, final = 0.174614 2.68499e-08 Final line search alpha, max atom move = 1 2.68499e-08 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55812 | 0.55812 | 0.55812 | 0.0 | 85.94 Neigh | 0.016107 | 0.016107 | 0.016107 | 0.0 | 2.48 Comm | 0.016582 | 0.016582 | 0.016582 | 0.0 | 2.55 Output | 8.8453e-05 | 8.8453e-05 | 8.8453e-05 | 0.0 | 0.01 Modify | 0.00057673 | 0.00057673 | 0.00057673 | 0.0 | 0.09 Other | | 0.05799 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 146842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146842 -410.31881 -410.31881 45.58171 7.6591437 37.873557 91.212429 -410.31881 0 146900 -410.31885 -410.31885 0.075908221 -0.05034789 -0.14341166 0.42148421 -410.31885 0 147000 -410.31885 -410.31885 0.39448183 0.89704715 -0.123787 0.41018534 -410.31885 0 147100 -410.31885 -410.31885 0.11849131 0.058655011 0.19772733 0.099091589 -410.31885 0 147122 -410.31885 -410.31885 0.027263217 0.0643506 -0.02053034 0.037969391 -410.31885 0 Loop time of 0.476323 on 1 procs for 280 steps with 116 atoms 63.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.318805099 -410.318853054 -410.318853054 Force two-norm initial, final = 0.0888435 8.79199e-05 Force max component initial, final = 0.0780455 5.50633e-05 Final line search alpha, max atom move = 1 5.50633e-05 Iterations, force evaluations = 280 560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40342 | 0.40342 | 0.40342 | 0.0 | 84.69 Neigh | 0.0043266 | 0.0043266 | 0.0043266 | 0.0 | 0.91 Comm | 0.0085487 | 0.0085487 | 0.0085487 | 0.0 | 1.79 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.01 Modify | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 0.07 Other | | 0.05965 | | | 12.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 147122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147122 -410.32221 -410.32221 -31.141865 -14.790104 -26.843013 -51.792477 -410.32221 0 147200 -410.32223 -410.32223 -0.33606553 -0.097978925 -1.2158289 0.3056112 -410.32223 0 147300 -410.32223 -410.32223 0.0043981726 -1.4909591 0.81173257 0.69242109 -410.32223 0 147400 -410.32223 -410.32223 0.00063993481 0.0018277074 -0.00051548986 0.00060758691 -410.32223 0 147419 -410.32223 -410.32223 -0.004095248 -0.0048457535 -0.0048104431 -0.0026295474 -410.32223 0 Loop time of 0.448241 on 1 procs for 297 steps with 116 atoms 75.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.322205628 -410.322233595 -410.322233595 Force two-norm initial, final = 0.0557883 6.29043e-06 Force max component initial, final = 0.0443176 4.14632e-06 Final line search alpha, max atom move = 1 4.14632e-06 Iterations, force evaluations = 297 594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37799 | 0.37799 | 0.37799 | 0.0 | 84.33 Neigh | 0.0057561 | 0.0057561 | 0.0057561 | 0.0 | 1.28 Comm | 0.033669 | 0.033669 | 0.033669 | 0.0 | 7.51 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.01 Modify | 0.00036645 | 0.00036645 | 0.00036645 | 0.0 | 0.08 Other | | 0.03041 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 147419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147419 -410.33678 -410.33678 -63.85773 59.667472 -83.58979 -167.65087 -410.33678 0 147500 -410.33693 -410.33693 3.4813303 2.2202768 0.40712903 7.8165852 -410.33693 0 147600 -410.33693 -410.33693 -0.14597631 -0.16441646 -0.50322677 0.22971429 -410.33693 0 147700 -410.33693 -410.33693 0.062366185 0.071379558 0.42977544 -0.31405645 -410.33693 0 147800 -410.33693 -410.33693 -0.014385471 -0.09155378 0.058867757 -0.010470389 -410.33693 0 147900 -410.33693 -410.33693 0.00056792953 0.0052422792 0.0070018469 -0.010540338 -410.33693 0 148000 -410.33693 -410.33693 -0.00018739644 -0.00011931831 -0.00027800376 -0.00016486724 -410.33693 0 148100 -410.33693 -410.33693 5.6767972e-07 5.8353464e-07 4.2606785e-07 6.9343667e-07 -410.33693 0 148200 -410.33693 -410.33693 -1.0106096e-08 -6.0402763e-09 -9.4170247e-09 -1.4860988e-08 -410.33693 0 148211 -410.33693 -410.33693 3.5473867e-09 1.5629786e-08 6.5239022e-10 -5.6400158e-09 -410.33693 0 Loop time of 1.00005 on 1 procs for 792 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.336776864 -410.336932373 -410.336932373 Force two-norm initial, final = 0.175445 1.60435e-11 Force max component initial, final = 0.143451 1.33723e-11 Final line search alpha, max atom move = 1 1.33723e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88545 | 0.88545 | 0.88545 | 0.0 | 88.54 Neigh | 0.012876 | 0.012876 | 0.012876 | 0.0 | 1.29 Comm | 0.02433 | 0.02433 | 0.02433 | 0.0 | 2.43 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.0008471 | 0.0008471 | 0.0008471 | 0.0 | 0.08 Other | | 0.07639 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 148211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148211 -410.3616 -410.3616 -122.74677 66.622653 -148.80234 -286.06064 -410.3616 0 148300 -410.36204 -410.36204 3.5511163 -1.8288282 -0.65941807 13.141595 -410.36204 0 148400 -410.36205 -410.36205 0.40911354 -1.9540262 1.2367302 1.9446367 -410.36205 0 148500 -410.36205 -410.36205 0.38219958 0.88950918 -0.1157686 0.37285816 -410.36205 0 148600 -410.36205 -410.36205 0.010906973 -0.018345072 0.060595599 -0.0095296071 -410.36205 0 148700 -410.36205 -410.36205 0.00022276954 0.0015078022 0.0010547209 -0.0018942145 -410.36205 0 148800 -410.36205 -410.36205 8.5426778e-05 0.00044805136 0.00022692588 -0.00041869691 -410.36205 0 148900 -410.36205 -410.36205 0.00025005686 0.00023722937 0.00023545976 0.00027748144 -410.36205 0 149000 -410.36205 -410.36205 -4.8130214e-10 -1.3174308e-09 4.538604e-10 -5.8033601e-10 -410.36205 0 149008 -410.36205 -410.36205 2.517597e-09 8.8578167e-09 -3.6168599e-09 2.3118343e-09 -410.36205 0 Loop time of 1.02855 on 1 procs for 797 steps with 116 atoms 85.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.361600355 -410.362046333 -410.362046333 Force two-norm initial, final = 0.293837 9.29369e-12 Force max component initial, final = 0.244757 7.57758e-12 Final line search alpha, max atom move = 1 7.57758e-12 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85841 | 0.85841 | 0.85841 | 0.0 | 83.46 Neigh | 0.03524 | 0.03524 | 0.03524 | 0.0 | 3.43 Comm | 0.054009 | 0.054009 | 0.054009 | 0.0 | 5.25 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00085783 | 0.00085783 | 0.00085783 | 0.0 | 0.08 Other | | 0.07986 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 149008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149008 -410.39473 -410.39473 -98.580754 230.13621 -189.04474 -336.83373 -410.39473 0 149100 -410.39536 -410.39536 4.2005265 1.8151686 6.3042826 4.4821284 -410.39536 0 149200 -410.39537 -410.39537 0.050996745 0.69116029 0.63373441 -1.1719045 -410.39537 0 149300 -410.39537 -410.39537 -0.0098507218 0.01843398 -0.034119121 -0.013867024 -410.39537 0 149400 -410.39537 -410.39537 0.0022462697 0.0024932206 0.0018925707 0.0023530178 -410.39537 0 149447 -410.39537 -410.39537 -1.6811681e-07 -2.5402724e-05 2.8365761e-05 -3.4673872e-06 -410.39537 0 Loop time of 0.565647 on 1 procs for 439 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.394732153 -410.395372019 -410.395372019 Force two-norm initial, final = 0.396995 3.37742e-08 Force max component initial, final = 0.288171 2.42681e-08 Final line search alpha, max atom move = 1 2.42681e-08 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45747 | 0.45747 | 0.45747 | 0.0 | 80.88 Neigh | 0.03447 | 0.03447 | 0.03447 | 0.0 | 6.09 Comm | 0.016001 | 0.016001 | 0.016001 | 0.0 | 2.83 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.01 Modify | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 0.08 Other | | 0.05718 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 74 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 149447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149447 -410.43215 -410.43215 -111.46236 286.11561 -237.92124 -382.58144 -410.43215 0 149500 -410.43297 -410.43297 7.3689453 7.4196755 6.0016039 8.6855565 -410.43297 0 149600 -410.43299 -410.43299 -2.2695555 -1.79749 -2.2142377 -2.7969387 -410.43299 0 149700 -410.43299 -410.43299 0.11764291 0.64951522 -0.80673184 0.51014535 -410.43299 0 149800 -410.43299 -410.43299 -0.044175877 0.11356288 -0.10459048 -0.14150003 -410.43299 0 149900 -410.43299 -410.43299 -0.027528367 0.025437521 -0.073612943 -0.03440968 -410.43299 0 150000 -410.43299 -410.43299 -0.0020416496 -0.00095072212 0.0013261572 -0.006500384 -410.43299 0 150100 -410.43299 -410.43299 -0.00039873897 -0.0001337926 -0.0006681596 -0.00039426471 -410.43299 0 150200 -410.43299 -410.43299 2.6385678e-06 3.6038603e-06 1.6605742e-08 4.2952375e-06 -410.43299 0 150243 -410.43299 -410.43299 3.6514226e-09 -1.065196e-09 1.5278967e-08 -3.2595029e-09 -410.43299 0 Loop time of 1.16566 on 1 procs for 796 steps with 116 atoms 72.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.432148395 -410.43298945 -410.43298945 Force two-norm initial, final = 0.470041 2.01465e-11 Force max component initial, final = 0.327282 1.30712e-11 Final line search alpha, max atom move = 1 1.30712e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98141 | 0.98141 | 0.98141 | 0.0 | 84.19 Neigh | 0.019802 | 0.019802 | 0.019802 | 0.0 | 1.70 Comm | 0.064962 | 0.064962 | 0.064962 | 0.0 | 5.57 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.01 Modify | 0.0008893 | 0.0008893 | 0.0008893 | 0.0 | 0.08 Other | | 0.09842 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 150243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150243 -410.46982 -410.46982 -140.09351 308.82462 -280.35129 -448.75386 -410.46982 0 150300 -410.4709 -410.4709 -2.9224752 15.895756 -0.40764666 -24.255535 -410.4709 0 150400 -410.47092 -410.47092 -0.19991105 -0.020517171 -0.36165935 -0.21755662 -410.47092 0 150500 -410.47092 -410.47092 0.14553034 0.10013039 0.2355379 0.10092275 -410.47092 0 150600 -410.47092 -410.47092 0.00022071944 0.00030315512 7.8301167e-05 0.00028070202 -410.47092 0 150689 -410.47092 -410.47092 2.9690626e-07 -1.23798e-06 1.4877734e-06 6.4092539e-07 -410.47092 0 Loop time of 0.556788 on 1 procs for 446 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.469819369 -410.470922822 -410.470922822 Force two-norm initial, final = 0.537283 1.87559e-09 Force max component initial, final = 0.383855 1.27266e-09 Final line search alpha, max atom move = 1 1.27266e-09 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45987 | 0.45987 | 0.45987 | 0.0 | 82.59 Neigh | 0.023295 | 0.023295 | 0.023295 | 0.0 | 4.18 Comm | 0.014075 | 0.014075 | 0.014075 | 0.0 | 2.53 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.0004909 | 0.0004909 | 0.0004909 | 0.0 | 0.09 Other | | 0.05897 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 150689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150689 -410.50368 -410.50368 -97.888088 354.24981 -305.65062 -342.26346 -410.50368 0 150700 -410.5043 -410.5043 56.728887 -65.110153 65.372445 169.92437 -410.5043 0 150800 -410.50454 -410.50454 -16.403743 -19.384203 -16.036489 -13.790539 -410.50454 0 150900 -410.50455 -410.50455 -2.4336218 -1.945087 -2.1876172 -3.1681611 -410.50455 0 151000 -410.50455 -410.50455 -1.7492214 -0.90625758 -2.5144295 -1.8269772 -410.50455 0 151100 -410.50455 -410.50455 0.45525801 0.89274654 -0.16348582 0.63651329 -410.50455 0 151200 -410.50455 -410.50455 -0.17732852 -0.18086087 -0.078200894 -0.2729238 -410.50455 0 151300 -410.50455 -410.50455 -0.11578167 -0.18659291 -0.1028476 -0.057904488 -410.50455 0 151400 -410.50455 -410.50455 1.3969218 -0.0012715122 1.0389593 3.1530777 -410.50455 0 151500 -410.50455 -410.50455 7.0154869e-05 0.0023882653 0.076688788 -0.078866589 -410.50455 0 151600 -410.50455 -410.50455 0.0010329221 0.0019676736 -0.00024708614 0.0013781787 -410.50455 0 151700 -410.50455 -410.50455 -1.5477931e-05 -1.309305e-05 -1.5753401e-05 -1.7587343e-05 -410.50455 0 151769 -410.50455 -410.50455 2.322376e-07 -2.0359751e-06 2.2729852e-06 4.5970271e-07 -410.50455 0 Loop time of 1.30064 on 1 procs for 1080 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.503684143 -410.504550252 -410.504550252 Force two-norm initial, final = 0.506131 2.71277e-09 Force max component initial, final = 0.302981 1.94421e-09 Final line search alpha, max atom move = 1 1.94421e-09 Iterations, force evaluations = 1080 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1243 | 1.1243 | 1.1243 | 0.0 | 86.44 Neigh | 0.038457 | 0.038457 | 0.038457 | 0.0 | 2.96 Comm | 0.033218 | 0.033218 | 0.033218 | 0.0 | 2.55 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.02 Modify | 0.0011048 | 0.0011048 | 0.0011048 | 0.0 | 0.08 Other | | 0.1033 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 74 Dangerous builds = 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 : 151769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151769 -410.52773 -410.52773 -32.463794 386.18031 -318.05041 -165.52129 -410.52773 0 151800 -410.52806 -410.52806 0.9666342 -3.6266234 7.0780242 -0.55149822 -410.52806 0 151900 -410.52808 -410.52808 1.8188282 5.1026236 2.6865457 -2.3326848 -410.52808 0 152000 -410.52808 -410.52808 -0.038909822 0.11181536 0.11017498 -0.33871981 -410.52808 0 152100 -410.52808 -410.52808 -0.1807502 0.026420156 -0.11157919 -0.45709156 -410.52808 0 152200 -410.52808 -410.52808 -0.002865453 -0.00096375918 -0.0047969818 -0.0028356181 -410.52808 0 152300 -410.52808 -410.52808 -0.00069867823 -0.00079098126 -0.0004761327 -0.00082892073 -410.52808 0 152400 -410.52808 -410.52808 1.5448118e-07 1.8125043e-06 -1.0682641e-06 -2.8079662e-07 -410.52808 0 152500 -410.52808 -410.52808 -5.0949861e-09 -4.8504041e-09 -1.0395168e-08 -3.9386286e-11 -410.52808 0 152600 -410.52808 -410.52808 3.5474569e-11 7.1122918e-10 -3.4640052e-09 2.8591997e-09 -410.52808 0 152700 -410.52808 -410.52808 -1.4396145e-09 -1.9419472e-09 -2.5048915e-09 1.2799529e-10 -410.52808 0 152758 -410.52808 -410.52808 -9.562683e-10 -1.995087e-09 -5.9246581e-10 -2.8125208e-10 -410.52808 0 Loop time of 1.58316 on 1 procs for 989 steps with 116 atoms 59.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.527727901 -410.528077317 -410.528077317 Force two-norm initial, final = 0.455333 2.16264e-12 Force max component initial, final = 0.330254 1.70554e-12 Final line search alpha, max atom move = 1 1.70554e-12 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4099 | 1.4099 | 1.4099 | 0.0 | 89.06 Neigh | 0.03752 | 0.03752 | 0.03752 | 0.0 | 2.37 Comm | 0.028552 | 0.028552 | 0.028552 | 0.0 | 1.80 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.01 Modify | 0.00093985 | 0.00093985 | 0.00093985 | 0.0 | 0.06 Other | | 0.106 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 152758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152758 -410.53508 -410.53508 -6.6808826 351.99916 -325.08535 -46.956459 -410.53508 0 152800 -410.53519 -410.53519 -0.767993 -0.81884916 -1.3335617 -0.15156819 -410.53519 0 152900 -410.5352 -410.5352 1.8815377 3.2657668 0.35051303 2.0283334 -410.5352 0 153000 -410.5352 -410.5352 0.37227581 -0.050612533 0.68251555 0.4849244 -410.5352 0 153100 -410.5352 -410.5352 0.015924406 0.012763887 -0.0097482807 0.044757613 -410.5352 0 153200 -410.5352 -410.5352 0.0091554875 0.010092092 0.0079068623 0.0094675079 -410.5352 0 153300 -410.5352 -410.5352 0.00035767928 -0.0002318209 -0.00045787062 0.0017627294 -410.5352 0 153400 -410.5352 -410.5352 3.0675148e-05 -0.00027304496 -0.00034094438 0.00070601478 -410.5352 0 153500 -410.5352 -410.5352 1.6621484e-08 -5.0647125e-07 5.0177689e-07 5.455881e-08 -410.5352 0 153600 -410.5352 -410.5352 -5.1934706e-09 -1.0557468e-08 -4.3053296e-09 -7.1761443e-10 -410.5352 0 153623 -410.5352 -410.5352 -6.0331529e-08 -3.0092971e-08 -6.6923037e-08 -8.3978578e-08 -410.5352 0 Loop time of 1.39722 on 1 procs for 865 steps with 116 atoms 61.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.535078748 -410.535196582 -410.535196582 Force two-norm initial, final = 0.412281 9.60379e-11 Force max component initial, final = 0.301014 7.18164e-11 Final line search alpha, max atom move = 1 7.18164e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2386 | 1.2386 | 1.2386 | 0.0 | 88.65 Neigh | 0.0047462 | 0.0047462 | 0.0047462 | 0.0 | 0.34 Comm | 0.039613 | 0.039613 | 0.039613 | 0.0 | 2.84 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.01 Modify | 0.0008564 | 0.0008564 | 0.0008564 | 0.0 | 0.06 Other | | 0.1132 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 153623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153623 -410.52021 -410.52021 39.891643 298.71255 -321.50398 142.46636 -410.52021 0 153700 -410.52054 -410.52054 -4.2559903 -6.3609468 8.1408524 -14.547877 -410.52054 0 153800 -410.52055 -410.52055 1.8700129 0.65993217 3.6878642 1.2622424 -410.52055 0 153883 -410.52055 -410.52055 -0.0015483464 -0.015021158 -0.011699304 0.022075423 -410.52055 0 Loop time of 0.374284 on 1 procs for 260 steps with 116 atoms 69.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.520213657 -410.520549932 -410.520549932 Force two-norm initial, final = 0.398485 3.48205e-05 Force max component initial, final = 0.274935 1.8877e-05 Final line search alpha, max atom move = 1 1.8877e-05 Iterations, force evaluations = 260 520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31079 | 0.31079 | 0.31079 | 0.0 | 83.04 Neigh | 0.026321 | 0.026321 | 0.026321 | 0.0 | 7.03 Comm | 0.0076654 | 0.0076654 | 0.0076654 | 0.0 | 2.05 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.01 Modify | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.07 Other | | 0.02923 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 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 : 153883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153883 -410.48048 -410.48048 142.99948 241.7966 -276.68855 463.89038 -410.48048 0 153900 -410.48144 -410.48144 -8.2993891 -12.457986 -10.326143 -2.1140382 -410.48144 0 154000 -410.4816 -410.4816 -0.89144915 -1.5639043 -1.1636641 0.053220955 -410.4816 0 154100 -410.4816 -410.4816 -0.44398671 -0.63356452 0.080548671 -0.77894429 -410.4816 0 154200 -410.4816 -410.4816 -0.29151257 0.059404222 -0.11532716 -0.81861476 -410.4816 0 154300 -410.4816 -410.4816 -0.026961769 0.046670621 -0.0085264694 -0.11902946 -410.4816 0 154400 -410.4816 -410.4816 0.0001134874 -0.00099757476 -0.00066583868 0.0020038756 -410.4816 0 154500 -410.4816 -410.4816 -1.182403e-05 0.0003540236 -0.0010504596 0.0006609639 -410.4816 0 154600 -410.4816 -410.4816 2.9875003e-08 -1.5270798e-07 2.3662565e-07 5.7073406e-09 -410.4816 0 154700 -410.4816 -410.4816 -4.6436776e-08 -5.8461093e-08 -4.7507511e-08 -3.3341724e-08 -410.4816 0 154800 -410.4816 -410.4816 5.3812948e-09 1.2342062e-08 -4.9941355e-09 8.7959578e-09 -410.4816 0 154900 -410.4816 -410.4816 1.2254015e-08 1.0595917e-08 1.5141546e-08 1.1024582e-08 -410.4816 0 154915 -410.4816 -410.4816 -1.2253833e-08 -3.6848955e-08 1.5515472e-08 -1.5428016e-08 -410.4816 0 Loop time of 1.12589 on 1 procs for 1032 steps with 116 atoms 90.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.480484138 -410.481601426 -410.481601426 Force two-norm initial, final = 0.521563 4.00152e-11 Force max component initial, final = 0.396712 3.15125e-11 Final line search alpha, max atom move = 1 3.15125e-11 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93795 | 0.93795 | 0.93795 | 0.0 | 83.31 Neigh | 0.023472 | 0.023472 | 0.023472 | 0.0 | 2.08 Comm | 0.037759 | 0.037759 | 0.037759 | 0.0 | 3.35 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.00093246 | 0.00093246 | 0.00093246 | 0.0 | 0.08 Other | | 0.1256 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 154915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154915 -410.41679 -410.41679 190.47247 133.97266 -233.29554 670.74029 -410.41679 0 155000 -410.41913 -410.41913 1.4257441 -2.1528859 39.881743 -33.451625 -410.41913 0 155100 -410.41915 -410.41915 -0.0029798601 0.14897093 -0.37346907 0.21555855 -410.41915 0 155200 -410.41915 -410.41915 -0.10566076 -0.19025331 0.037198743 -0.16392771 -410.41915 0 155300 -410.41915 -410.41915 -0.00029210583 -0.014848825 0.015661949 -0.0016894418 -410.41915 0 155400 -410.41915 -410.41915 -2.5555417e-06 4.9368134e-06 -2.8720317e-05 1.6116878e-05 -410.41915 0 155407 -410.41915 -410.41915 8.7468676e-05 2.249913e-05 0.000198127 4.1779898e-05 -410.41915 0 Loop time of 0.587502 on 1 procs for 492 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.416793543 -410.419154807 -410.419154807 Force two-norm initial, final = 0.64839 2.77801e-07 Force max component initial, final = 0.573675 1.69512e-07 Final line search alpha, max atom move = 1 1.69512e-07 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48718 | 0.48718 | 0.48718 | 0.0 | 82.92 Neigh | 0.02916 | 0.02916 | 0.02916 | 0.0 | 4.96 Comm | 0.020694 | 0.020694 | 0.020694 | 0.0 | 3.52 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.08 Other | | 0.04989 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 62 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 155407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155407 -410.33247 -410.33247 255.62349 40.983953 -186.27089 912.15742 -410.33247 0 155500 -410.33653 -410.33653 -15.603388 -21.793856 8.4944517 -33.510759 -410.33653 0 155600 -410.33656 -410.33656 0.072557167 -0.048752937 0.37168224 -0.1052578 -410.33656 0 155700 -410.33656 -410.33656 0.66993252 0.87015278 0.76621474 0.37343005 -410.33656 0 155800 -410.33656 -410.33656 -0.0002566445 0.00035016058 -0.001580419 0.00046032493 -410.33656 0 155900 -410.33656 -410.33656 4.8006101e-05 -0.00014131332 0.00011894379 0.00016638783 -410.33656 0 156000 -410.33656 -410.33656 -2.6244418e-07 1.8059772e-07 2.6396754e-07 -1.2318978e-06 -410.33656 0 156072 -410.33656 -410.33656 2.5026127e-10 1.2167922e-09 -3.1859957e-10 -1.4740878e-10 -410.33656 0 Loop time of 0.736904 on 1 procs for 665 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.332467948 -410.336564888 -410.336564888 Force two-norm initial, final = 0.838429 2.38104e-12 Force max component initial, final = 0.780271 1.04118e-12 Final line search alpha, max atom move = 1 1.04118e-12 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6248 | 0.6248 | 0.6248 | 0.0 | 84.79 Neigh | 0.035319 | 0.035319 | 0.035319 | 0.0 | 4.79 Comm | 0.019778 | 0.019778 | 0.019778 | 0.0 | 2.68 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00059032 | 0.00059032 | 0.00059032 | 0.0 | 0.08 Other | | 0.05631 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 156072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156072 -410.23465 -410.23465 321.04326 -17.324427 -121.35264 1101.8068 -410.23465 0 156100 -410.23996 -410.23996 -76.099286 -146.39546 6.9666729 -88.869074 -410.23996 0 156200 -410.24037 -410.24037 1.3514102 -0.16333235 1.825537 2.3920258 -410.24037 0 156300 -410.24038 -410.24038 -0.85554258 0.229379 -2.1820321 -0.61397463 -410.24038 0 156400 -410.24038 -410.24038 -0.27574905 0.70210797 0.12828238 -1.6576375 -410.24038 0 156500 -410.24038 -410.24038 -0.00014138456 0.052313426 -0.083101566 0.030363986 -410.24038 0 156565 -410.24038 -410.24038 -0.0060083719 -0.00178955 0.0028814176 -0.019116983 -410.24038 0 Loop time of 0.641038 on 1 procs for 493 steps with 116 atoms 83.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.234650682 -410.24037623 -410.24037623 Force two-norm initial, final = 0.997452 1.95866e-05 Force max component initial, final = 0.94269 1.63524e-05 Final line search alpha, max atom move = 1 1.63524e-05 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49485 | 0.49485 | 0.49485 | 0.0 | 77.20 Neigh | 0.056877 | 0.056877 | 0.056877 | 0.0 | 8.87 Comm | 0.033569 | 0.033569 | 0.033569 | 0.0 | 5.24 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00048923 | 0.00048923 | 0.00048923 | 0.0 | 0.08 Other | | 0.05515 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 84 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 156565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156565 -410.13186 -410.13186 349.34634 -84.749244 -76.273708 1209.062 -410.13186 0 156600 -410.13816 -410.13816 6.4186387 59.194432 -73.70175 33.763234 -410.13816 0 156700 -410.13844 -410.13844 2.6985739 2.7106478 3.1593055 2.2257684 -410.13844 0 156800 -410.13845 -410.13845 0.11536639 -1.2756551 3.2504565 -1.6287023 -410.13845 0 156900 -410.13845 -410.13845 -0.014425806 -0.010723088 -0.015249032 -0.017305296 -410.13845 0 157000 -410.13845 -410.13845 3.6210047e-06 -5.1309559e-06 -7.4523052e-05 9.0517022e-05 -410.13845 0 157100 -410.13845 -410.13845 1.7548672e-08 8.4984299e-09 1.4642006e-09 4.2683387e-08 -410.13845 0 157200 -410.13845 -410.13845 -1.270367e-09 8.7420138e-10 -4.7679088e-10 -4.2085116e-09 -410.13845 0 157241 -410.13845 -410.13845 4.1994035e-09 -3.4411537e-10 2.7559727e-09 1.0186353e-08 -410.13845 0 Loop time of 0.977506 on 1 procs for 676 steps with 116 atoms 66.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.131864883 -410.138454852 -410.138454852 Force two-norm initial, final = 1.09136 1.04957e-11 Force max component initial, final = 1.03473 8.7156e-12 Final line search alpha, max atom move = 1 8.7156e-12 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82892 | 0.82892 | 0.82892 | 0.0 | 84.80 Neigh | 0.038109 | 0.038109 | 0.038109 | 0.0 | 3.90 Comm | 0.018708 | 0.018708 | 0.018708 | 0.0 | 1.91 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.00065374 | 0.00065374 | 0.00065374 | 0.0 | 0.07 Other | | 0.09096 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 157241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157241 -410.02966 -410.02966 364.13831 -158.65532 -39.211596 1290.2818 -410.02966 0 157300 -410.0366 -410.0366 16.071691 -30.93859 25.296247 53.857417 -410.0366 0 157400 -410.03685 -410.03685 -1.8023354 -0.51523599 0.70605041 -5.5978205 -410.03685 0 157500 -410.03685 -410.03685 0.9860301 0.6876863 1.275829 0.99457498 -410.03685 0 157600 -410.03685 -410.03685 0.0025688265 0.023424067 0.013778281 -0.029495869 -410.03685 0 157693 -410.03685 -410.03685 0.00079426828 0.0018187734 3.4915147e-05 0.00052911627 -410.03685 0 Loop time of 0.840716 on 1 procs for 452 steps with 116 atoms 60.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.029663832 -410.036848036 -410.036848036 Force two-norm initial, final = 1.16374 1.75074e-06 Force max component initial, final = 1.10459 1.55797e-06 Final line search alpha, max atom move = 1 1.55797e-06 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71123 | 0.71123 | 0.71123 | 0.0 | 84.60 Neigh | 0.06491 | 0.06491 | 0.06491 | 0.0 | 7.72 Comm | 0.015845 | 0.015845 | 0.015845 | 0.0 | 1.88 Output | 7.5579e-05 | 7.5579e-05 | 7.5579e-05 | 0.0 | 0.01 Modify | 0.00047588 | 0.00047588 | 0.00047588 | 0.0 | 0.06 Other | | 0.04818 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4150 ave 4150 max 4150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 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 : 157693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157693 -409.93406 -409.93406 353.33792 -146.08735 -11.498153 1217.5993 -409.93406 0 157700 -409.93855 -409.93855 22.036425 -48.549882 -20.804716 135.46387 -409.93855 0 157800 -409.94041 -409.94041 1.7515282 1.7511901 1.1921178 2.3112768 -409.94041 0 157900 -409.94042 -409.94042 0.44845889 -0.17343282 3.0192508 -1.5004413 -409.94042 0 158000 -409.94042 -409.94042 -0.20554909 -0.28215986 -0.32900653 -0.0054808748 -409.94042 0 158100 -409.94042 -409.94042 0.052502339 0.036796555 0.05334352 0.067366942 -409.94042 0 158200 -409.94042 -409.94042 0.00037686934 0.00042591503 0.00063850568 6.6187312e-05 -409.94042 0 158300 -409.94042 -409.94042 2.9292806e-06 2.4434618e-06 3.1714253e-06 3.1729549e-06 -409.94042 0 158400 -409.94042 -409.94042 1.0772714e-09 3.0297802e-09 3.3130334e-09 -3.1109994e-09 -409.94042 0 158500 -409.94042 -409.94042 9.9883811e-10 6.0192067e-09 -7.6893474e-10 -2.2537577e-09 -409.94042 0 158506 -409.94042 -409.94042 1.0612845e-09 7.8038394e-10 -3.8226906e-09 6.2261601e-09 -409.94042 0 Loop time of 1.06486 on 1 procs for 813 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.93406278 -409.940416907 -409.940416907 Force two-norm initial, final = 1.09903 6.54995e-12 Force max component initial, final = 1.04273 5.33106e-12 Final line search alpha, max atom move = 1 5.33106e-12 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8919 | 0.8919 | 0.8919 | 0.0 | 83.76 Neigh | 0.031873 | 0.031873 | 0.031873 | 0.0 | 2.99 Comm | 0.025409 | 0.025409 | 0.025409 | 0.0 | 2.39 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.02 Modify | 0.00083542 | 0.00083542 | 0.00083542 | 0.0 | 0.08 Other | | 0.1146 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 158506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158506 -409.84732 -409.84732 320.26577 -162.42219 0.7339223 1122.4856 -409.84732 0 158600 -409.85266 -409.85266 3.2420026 2.1412698 -1.4277319 9.01247 -409.85266 0 158700 -409.85268 -409.85268 -0.067435233 -0.11899728 -0.32643028 0.24312186 -409.85268 0 158800 -409.85268 -409.85268 -0.086119507 0.028867757 -0.20369258 -0.083533703 -409.85268 0 158900 -409.85268 -409.85268 0.0029003025 0.0042578697 0.0020680394 0.0023749983 -409.85268 0 159000 -409.85268 -409.85268 1.5214838e-06 -5.8733601e-06 -8.4579748e-06 1.8895786e-05 -409.85268 0 159100 -409.85268 -409.85268 -5.4236641e-07 -3.0305226e-07 -2.7107772e-07 -1.0529693e-06 -409.85268 0 159148 -409.85268 -409.85268 1.352667e-09 -1.1612069e-09 3.9459739e-09 1.2732341e-09 -409.85268 0 Loop time of 0.902693 on 1 procs for 642 steps with 116 atoms 78.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.847319752 -409.85268178 -409.85268178 Force two-norm initial, final = 1.01582 9.50756e-12 Force max component initial, final = 0.961594 3.38131e-12 Final line search alpha, max atom move = 1 3.38131e-12 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67367 | 0.67367 | 0.67367 | 0.0 | 74.63 Neigh | 0.093603 | 0.093603 | 0.093603 | 0.0 | 10.37 Comm | 0.048454 | 0.048454 | 0.048454 | 0.0 | 5.37 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00063539 | 0.00063539 | 0.00063539 | 0.0 | 0.07 Other | | 0.08619 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 159148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159148 -409.77069 -409.77069 291.73862 -175.7868 42.449892 1008.5528 -409.77069 0 159200 -409.77485 -409.77485 -2.0187801 -75.775623 71.668746 -1.9494634 -409.77485 0 159300 -409.77501 -409.77501 -0.35145222 -3.2604029 0.96672753 1.2393187 -409.77501 0 159400 -409.77501 -409.77501 0.43173564 0.19628333 0.40378082 0.69514276 -409.77501 0 159500 -409.77501 -409.77501 0.093827051 0.14790776 -0.027208897 0.16078229 -409.77501 0 159600 -409.77501 -409.77501 -3.2315273e-05 0.0014047193 0.0016095997 -0.0031112649 -409.77501 0 159700 -409.77501 -409.77501 6.5422499e-06 -2.5333064e-05 2.7512783e-05 1.7447031e-05 -409.77501 0 159710 -409.77501 -409.77501 -0.00010370591 -8.8975174e-05 -0.00013308122 -8.906134e-05 -409.77501 0 Loop time of 1.00519 on 1 procs for 562 steps with 116 atoms 59.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.770689141 -409.775008015 -409.775008015 Force two-norm initial, final = 0.916605 1.69296e-07 Force max component initial, final = 0.864258 1.14067e-07 Final line search alpha, max atom move = 1 1.14067e-07 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86014 | 0.86014 | 0.86014 | 0.0 | 85.57 Neigh | 0.03099 | 0.03099 | 0.03099 | 0.0 | 3.08 Comm | 0.017529 | 0.017529 | 0.017529 | 0.0 | 1.74 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.0099015 | 0.0099015 | 0.0099015 | 0.0 | 0.99 Other | | 0.08651 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 Neighbor list builds = 63 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 : 159710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159710 -409.70608 -409.70608 241.28534 -156.60373 23.710411 856.74934 -409.70608 0 159800 -409.70917 -409.70917 -3.6479073 13.110909 -1.1361003 -22.91853 -409.70917 0 159900 -409.70918 -409.70918 -0.9019672 -0.54932795 -1.0038773 -1.1526963 -409.70918 0 160000 -409.70918 -409.70918 -0.19016269 -0.2577657 -0.92863517 0.61591279 -409.70918 0 160100 -409.70918 -409.70918 -0.040936676 -0.08374876 -0.14318847 0.1041272 -409.70918 0 160200 -409.70918 -409.70918 -0.0044856965 0.069307491 0.18646014 -0.26922472 -409.70918 0 160300 -409.70918 -409.70918 0.042258089 -0.010436216 0.023058188 0.11415229 -409.70918 0 160400 -409.70918 -409.70918 -0.091140736 -0.08629957 -0.07697057 -0.11015207 -409.70918 0 160500 -409.70918 -409.70918 2.940554e-05 2.3100807e-05 1.6392652e-05 4.8723161e-05 -409.70918 0 160600 -409.70918 -409.70918 8.2713021e-06 6.0262799e-06 1.2198678e-05 6.5889487e-06 -409.70918 0 160700 -409.70918 -409.70918 3.3867005e-08 3.1008234e-07 -1.6529075e-07 -4.3190578e-08 -409.70918 0 160768 -409.70918 -409.70918 3.7021488e-09 4.5716091e-09 4.0361887e-09 2.4986487e-09 -409.70918 0 Loop time of 2.28278 on 1 procs for 1058 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.706081069 -409.70917764 -409.70917764 Force two-norm initial, final = 0.778974 7.65543e-12 Force max component initial, final = 0.734394 3.92024e-12 Final line search alpha, max atom move = 1 3.92024e-12 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.995 | 1.995 | 1.995 | 0.0 | 87.39 Neigh | 0.058144 | 0.058144 | 0.058144 | 0.0 | 2.55 Comm | 0.088005 | 0.088005 | 0.088005 | 0.0 | 3.86 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.01 Modify | 0.0011625 | 0.0011625 | 0.0011625 | 0.0 | 0.05 Other | | 0.1402 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19520 ave 19520 max 19520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19520 Ave neighs/atom = 168.276 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 : 160768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160768 -409.6534 -409.6534 186.96805 -133.35208 5.2919696 688.96425 -409.6534 0 160800 -409.65526 -409.65526 -3.3896068 3.8082296 -1.3471709 -12.629879 -409.65526 0 160900 -409.65541 -409.65541 1.4303992 4.5953223 0.96434114 -1.2684659 -409.65541 0 161000 -409.65541 -409.65541 1.0209415 -1.1761439 2.7192882 1.5196802 -409.65541 0 161100 -409.65541 -409.65541 0.40940272 0.47178297 1.4282475 -0.6718223 -409.65541 0 161200 -409.65541 -409.65541 -0.039880268 -0.085152874 -0.0079509503 -0.026536979 -409.65541 0 161300 -409.65541 -409.65541 -0.0018440434 -0.0020598896 -0.001854708 -0.0016175326 -409.65541 0 161400 -409.65541 -409.65541 -4.4307543e-05 9.1354942e-05 -9.3143814e-05 -0.00013113376 -409.65541 0 161500 -409.65541 -409.65541 2.2658182e-06 2.4103192e-05 3.0550173e-05 -4.785591e-05 -409.65541 0 161600 -409.65541 -409.65541 -3.9968482e-09 -1.6588557e-08 1.346226e-08 -8.8642483e-09 -409.65541 0 161700 -409.65541 -409.65541 2.1273956e-09 4.8656032e-09 -8.2931728e-10 2.3459011e-09 -409.65541 0 161741 -409.65541 -409.65541 2.6617401e-09 -5.553258e-11 8.4529759e-11 7.956223e-09 -409.65541 0 Loop time of 2.15464 on 1 procs for 973 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.653398488 -409.655409146 -409.655409146 Force two-norm initial, final = 0.627109 6.95863e-12 Force max component initial, final = 0.590719 6.82115e-12 Final line search alpha, max atom move = 1 6.82115e-12 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7871 | 1.7871 | 1.7871 | 0.0 | 82.94 Neigh | 0.061631 | 0.061631 | 0.061631 | 0.0 | 2.86 Comm | 0.042726 | 0.042726 | 0.042726 | 0.0 | 1.98 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.01 Modify | 0.012538 | 0.012538 | 0.012538 | 0.0 | 0.58 Other | | 0.2504 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19538 ave 19538 max 19538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19538 Ave neighs/atom = 168.431 Neighbor list builds = 63 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 161741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161741 -409.61295 -409.61295 137.5593 -102.56392 -5.4253017 520.66713 -409.61295 0 161800 -409.61409 -409.61409 14.745073 -5.6075875 30.356881 19.485925 -409.61409 0 161900 -409.61413 -409.61413 0.94798566 1.602646 3.9174163 -2.6761053 -409.61413 0 162000 -409.61413 -409.61413 0.0062588181 0.18511628 -0.85929434 0.69295452 -409.61413 0 162100 -409.61413 -409.61413 -0.018549809 0.50929779 -0.63959412 0.07464691 -409.61413 0 162200 -409.61413 -409.61413 -0.021467967 -0.016278262 -0.02990426 -0.01822138 -409.61413 0 162300 -409.61413 -409.61413 -0.0024060995 -0.0062106486 -0.012325266 0.011317616 -409.61413 0 162353 -409.61413 -409.61413 0.0023608299 0.0030329692 0.0020452425 0.0020042779 -409.61413 0 Loop time of 1.39806 on 1 procs for 612 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.612952519 -409.614125542 -409.614125542 Force two-norm initial, final = 0.474168 3.76525e-06 Force max component initial, final = 0.446511 2.6016e-06 Final line search alpha, max atom move = 1 2.6016e-06 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1844 | 1.1844 | 1.1844 | 0.0 | 84.71 Neigh | 0.079391 | 0.079391 | 0.079391 | 0.0 | 5.68 Comm | 0.048564 | 0.048564 | 0.048564 | 0.0 | 3.47 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.01 Modify | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 0.05 Other | | 0.08498 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19538 ave 19538 max 19538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19538 Ave neighs/atom = 168.431 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 : 162353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162353 -409.58556 -409.58556 54.29652 -93.541644 -66.854769 323.28597 -409.58556 0 162400 -409.586 -409.586 -20.285482 5.6767752 -43.906128 -22.627093 -409.586 0 162500 -409.58602 -409.58602 -1.3473733 -3.4944776 0.69949428 -1.2471367 -409.58602 0 162600 -409.58602 -409.58602 1.2662869 2.4344775 0.93607744 0.42830579 -409.58602 0 162700 -409.58602 -409.58602 0.0097287211 -0.0017180187 -0.088113798 0.11901798 -409.58602 0 162800 -409.58602 -409.58602 -0.00049379793 -0.014938452 -0.0040791198 0.017536178 -409.58602 0 162900 -409.58602 -409.58602 -3.6450191e-07 -1.7613107e-05 2.499104e-06 1.4020498e-05 -409.58602 0 163000 -409.58602 -409.58602 8.0962344e-07 -1.5957217e-06 -1.0127814e-05 1.4152406e-05 -409.58602 0 163100 -409.58602 -409.58602 -7.6474237e-08 1.2155943e-07 2.0283661e-07 -5.5381875e-07 -409.58602 0 163157 -409.58602 -409.58602 1.13096e-08 9.1250776e-10 7.3260574e-09 2.5690235e-08 -409.58602 0 Loop time of 1.64888 on 1 procs for 804 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.585559714 -409.586018998 -409.586018998 Force two-norm initial, final = 0.305664 2.58102e-11 Force max component initial, final = 0.277286 2.20333e-11 Final line search alpha, max atom move = 1 2.20333e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4337 | 1.4337 | 1.4337 | 0.0 | 86.95 Neigh | 0.048779 | 0.048779 | 0.048779 | 0.0 | 2.96 Comm | 0.050975 | 0.050975 | 0.050975 | 0.0 | 3.09 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.00082612 | 0.00082612 | 0.00082612 | 0.0 | 0.05 Other | | 0.1145 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 46 Dangerous builds = 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 : 163157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163157 -409.57168 -409.57168 93.181773 67.628861 1.1477482 210.76871 -409.57168 0 163200 -409.57188 -409.57188 -3.1468886 -3.8017717 -7.9006729 2.2617788 -409.57188 0 163300 -409.57189 -409.57189 -0.48690664 -1.1908846 0.63896998 -0.90880534 -409.57189 0 163400 -409.57189 -409.57189 -0.27796126 -0.64848966 -0.42073786 0.23534374 -409.57189 0 163500 -409.57189 -409.57189 -0.42601189 0.17057472 -0.66596865 -0.78264176 -409.57189 0 163600 -409.57189 -409.57189 -0.0079219759 -0.0052256701 -0.0055206857 -0.013019572 -409.57189 0 163700 -409.57189 -409.57189 -2.6790199e-05 -4.8038849e-07 -0.00028965034 0.00020976013 -409.57189 0 163800 -409.57189 -409.57189 8.9193962e-06 5.4621594e-06 9.3198374e-06 1.1976192e-05 -409.57189 0 163900 -409.57189 -409.57189 -1.0034736e-07 2.3659574e-06 -3.8178413e-06 1.1508417e-06 -409.57189 0 163973 -409.57189 -409.57189 -3.9391354e-09 -2.7765226e-08 -1.2077735e-08 2.8025555e-08 -409.57189 0 Loop time of 1.46352 on 1 procs for 816 steps with 116 atoms 53.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.571683802 -409.571887388 -409.571887388 Force two-norm initial, final = 0.197581 3.61563e-11 Force max component initial, final = 0.180793 2.40402e-11 Final line search alpha, max atom move = 1 2.40402e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2792 | 1.2792 | 1.2792 | 0.0 | 87.40 Neigh | 0.013216 | 0.013216 | 0.013216 | 0.0 | 0.90 Comm | 0.041718 | 0.041718 | 0.041718 | 0.0 | 2.85 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.01 Modify | 0.00077868 | 0.00077868 | 0.00077868 | 0.0 | 0.05 Other | | 0.1285 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 28 Dangerous builds = 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 : 163973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163973 -409.57132 -409.57132 2.6555774 1.5604401 -2.0699891 8.4762811 -409.57132 0 164000 -409.57132 -409.57132 0.97753898 0.58037586 1.7018336 0.65040746 -409.57132 0 164100 -409.57133 -409.57133 0.9020877 -0.31923477 2.0044179 1.02108 -409.57133 0 164200 -409.57133 -409.57133 0.58012745 -0.060665778 0.43642549 1.3646226 -409.57133 0 164300 -409.57133 -409.57133 0.048098012 0.027834414 0.095554427 0.020905194 -409.57133 0 164400 -409.57133 -409.57133 0.010318108 0.017464356 0.0080572547 0.0054327152 -409.57133 0 164500 -409.57133 -409.57133 -3.8897324e-06 1.3812606e-05 -5.1405817e-05 2.5924014e-05 -409.57133 0 164600 -409.57133 -409.57133 -1.6860635e-05 1.6464003e-05 1.7348011e-05 -8.4393917e-05 -409.57133 0 164700 -409.57133 -409.57133 2.2696991e-07 -6.0058201e-08 -3.2031019e-07 1.0612781e-06 -409.57133 0 164800 -409.57133 -409.57133 2.0915355e-09 -3.5843612e-09 7.7082411e-09 2.1507267e-09 -409.57133 0 164837 -409.57133 -409.57133 -1.4261222e-09 9.3700655e-09 1.1435726e-08 -2.5084158e-08 -409.57133 0 Loop time of 0.965205 on 1 procs for 864 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.571315994 -409.57132596 -409.57132596 Force two-norm initial, final = 0.0142503 2.50347e-11 Force max component initial, final = 0.00727143 2.15186e-11 Final line search alpha, max atom move = 1 2.15186e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85665 | 0.85665 | 0.85665 | 0.0 | 88.75 Neigh | 0.0019007 | 0.0019007 | 0.0019007 | 0.0 | 0.20 Comm | 0.022135 | 0.022135 | 0.022135 | 0.0 | 2.29 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.02 Modify | 0.00082207 | 0.00082207 | 0.00082207 | 0.0 | 0.09 Other | | 0.08347 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 4 Dangerous builds = 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 : 164837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164837 -409.58395 -409.58395 -92.865461 -76.565881 -6.8832214 -195.14728 -409.58395 0 164900 -409.58413 -409.58413 0.56395036 -0.39756442 0.18200967 1.9074058 -409.58413 0 165000 -409.58413 -409.58413 0.26938767 0.042374325 0.11382112 0.65196757 -409.58413 0 165100 -409.58413 -409.58413 0.72945346 0.4162715 0.90546022 0.86662868 -409.58413 0 165200 -409.58413 -409.58413 0.098661826 -0.11088346 0.11912561 0.28774332 -409.58413 0 165300 -409.58413 -409.58413 -0.0013911961 -0.0054873065 0.0011251538 0.00018856436 -409.58413 0 165400 -409.58413 -409.58413 -5.7733836e-06 5.1354407e-06 -9.7450985e-06 -1.2710493e-05 -409.58413 0 165500 -409.58413 -409.58413 -8.7445619e-07 -5.7269193e-07 -1.3857151e-06 -6.6496157e-07 -409.58413 0 165600 -409.58413 -409.58413 1.3657496e-08 2.4106205e-08 6.6709734e-08 -4.984345e-08 -409.58413 0 165700 -409.58413 -409.58413 -9.8143377e-10 -1.958837e-09 7.0437571e-10 -1.68984e-09 -409.58413 0 165710 -409.58413 -409.58413 5.3861019e-10 1.1534072e-09 -4.0058439e-10 8.6300777e-10 -409.58413 0 Loop time of 0.948286 on 1 procs for 873 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.583953426 -409.584131751 -409.584131751 Force two-norm initial, final = 0.186927 1.75219e-12 Force max component initial, final = 0.167409 9.89413e-13 Final line search alpha, max atom move = 1 9.89413e-13 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84234 | 0.84234 | 0.84234 | 0.0 | 88.83 Neigh | 0.0079823 | 0.0079823 | 0.0079823 | 0.0 | 0.84 Comm | 0.022976 | 0.022976 | 0.022976 | 0.0 | 2.42 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.00083733 | 0.00083733 | 0.00083733 | 0.0 | 0.09 Other | | 0.07397 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 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 : 165710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165710 -409.61055 -409.61055 -48.687258 93.188898 60.868364 -300.11904 -409.61055 0 165800 -409.61096 -409.61096 7.0116136 14.51326 6.6685843 -0.14700353 -409.61096 0 165900 -409.61096 -409.61096 -0.44394339 -0.51134563 -0.1621469 -0.65833763 -409.61096 0 166000 -409.61096 -409.61096 -0.2807271 0.13087734 -0.39777199 -0.57528664 -409.61096 0 166100 -409.61096 -409.61096 0.020437251 -0.92642347 -0.39721839 1.3849536 -409.61096 0 166200 -409.61096 -409.61096 -0.00043291511 0.0011160819 -0.00044304808 -0.0019717792 -409.61096 0 166300 -409.61096 -409.61096 -3.8739319e-05 -8.5240883e-05 -9.3866492e-05 6.2889419e-05 -409.61096 0 166400 -409.61096 -409.61096 2.427203e-06 -7.8081417e-07 3.4998245e-06 4.5625987e-06 -409.61096 0 166500 -409.61096 -409.61096 2.7975784e-09 9.8880689e-09 -1.5454489e-08 1.3959156e-08 -409.61096 0 166572 -409.61096 -409.61096 -2.4272993e-09 -1.8245396e-09 -3.5959082e-09 -1.86145e-09 -409.61096 0 Loop time of 1.07539 on 1 procs for 862 steps with 116 atoms 80.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.610552713 -409.610963588 -409.610963588 Force two-norm initial, final = 0.284962 4.91089e-12 Force max component initial, final = 0.257437 3.08423e-12 Final line search alpha, max atom move = 1 3.08423e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93362 | 0.93362 | 0.93362 | 0.0 | 86.82 Neigh | 0.022315 | 0.022315 | 0.022315 | 0.0 | 2.08 Comm | 0.02429 | 0.02429 | 0.02429 | 0.0 | 2.26 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00084829 | 0.00084829 | 0.00084829 | 0.0 | 0.08 Other | | 0.09417 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19530 ave 19530 max 19530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19530 Ave neighs/atom = 168.362 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 166572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166572 -409.64996 -409.64996 -129.15192 97.95725 -2.0318688 -483.38115 -409.64996 0 166600 -409.65094 -409.65094 -9.4760612 -11.586285 -13.080038 -3.7618597 -409.65094 0 166700 -409.65102 -409.65102 -3.2237353 -7.9816225 1.6531847 -3.3427682 -409.65102 0 166800 -409.65102 -409.65102 -0.62428162 0.71636591 -0.54366746 -2.0455433 -409.65102 0 166900 -409.65102 -409.65102 -1.8071448 -1.6055651 -2.889014 -0.92685542 -409.65102 0 167000 -409.65102 -409.65102 0.0037322699 0.020302017 6.2250834e-05 -0.0091674579 -409.65102 0 167100 -409.65102 -409.65102 -0.0015046184 0.0044140597 -0.0050907452 -0.0038371696 -409.65102 0 167200 -409.65102 -409.65102 -2.3906691e-06 1.9380794e-05 -1.2231875e-05 -1.4320926e-05 -409.65102 0 167300 -409.65102 -409.65102 -7.2335956e-08 -5.1226485e-08 -1.0715156e-07 -5.862982e-08 -409.65102 0 167345 -409.65102 -409.65102 1.0442851e-07 4.4137525e-08 2.2534617e-08 2.4661339e-07 -409.65102 0 Loop time of 0.988078 on 1 procs for 773 steps with 116 atoms 78.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.649960578 -409.651022862 -409.651022862 Force two-norm initial, final = 0.440465 2.20021e-10 Force max component initial, final = 0.414605 2.11537e-10 Final line search alpha, max atom move = 1 2.11537e-10 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83806 | 0.83806 | 0.83806 | 0.0 | 84.82 Neigh | 0.027584 | 0.027584 | 0.027584 | 0.0 | 2.79 Comm | 0.022531 | 0.022531 | 0.022531 | 0.0 | 2.28 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 0.07 Other | | 0.09902 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19538 ave 19538 max 19538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19538 Ave neighs/atom = 168.431 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 : 167345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167345 -409.70168 -409.70168 -174.03268 123.57566 -10.825801 -634.84791 -409.70168 0 167400 -409.70348 -409.70348 15.594229 28.251104 -16.698248 35.22983 -409.70348 0 167500 -409.70353 -409.70353 1.8905158 2.3509985 1.4481294 1.8724196 -409.70353 0 167600 -409.70353 -409.70353 0.52941521 -0.16120736 1.1703643 0.57908863 -409.70353 0 167700 -409.70353 -409.70353 0.077962087 0.85731513 0.41648494 -1.0399138 -409.70353 0 167800 -409.70353 -409.70353 -0.64019039 -0.47640251 -1.059097 -0.38507168 -409.70353 0 167900 -409.70353 -409.70353 -0.032639143 -0.028116736 -0.073175827 0.0033751347 -409.70353 0 168000 -409.70353 -409.70353 -0.076469754 -0.075124397 -0.065388372 -0.088896494 -409.70353 0 168100 -409.70353 -409.70353 -0.013289389 -0.011223879 -0.015084642 -0.013559645 -409.70353 0 168200 -409.70353 -409.70353 -9.5287747e-07 -1.195363e-05 9.0959395e-06 -9.4241635e-10 -409.70353 0 168300 -409.70353 -409.70353 -1.6841885e-08 -3.6814573e-08 1.8860979e-07 -2.0232087e-07 -409.70353 0 168400 -409.70353 -409.70353 -1.9002564e-08 -3.2395389e-08 -2.076199e-08 -3.8503118e-09 -409.70353 0 168469 -409.70353 -409.70353 6.2403494e-10 7.1597277e-10 2.2184285e-10 9.342892e-10 -409.70353 0 Loop time of 1.20744 on 1 procs for 1124 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.701675451 -409.703525941 -409.703525941 Force two-norm initial, final = 0.577835 1.46889e-12 Force max component initial, final = 0.544439 8.01297e-13 Final line search alpha, max atom move = 1 8.01297e-13 Iterations, force evaluations = 1124 2248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0443 | 1.0443 | 1.0443 | 0.0 | 86.49 Neigh | 0.035503 | 0.035503 | 0.035503 | 0.0 | 2.94 Comm | 0.029919 | 0.029919 | 0.029919 | 0.0 | 2.48 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.02 Modify | 0.00096941 | 0.00096941 | 0.00096941 | 0.0 | 0.08 Other | | 0.0965 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19530 ave 19530 max 19530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19530 Ave neighs/atom = 168.362 Neighbor list builds = 76 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 168469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168469 -409.76524 -409.76524 -210.0576 145.88495 -4.6839516 -771.37382 -409.76524 0 168500 -409.76788 -409.76788 -5.5757375 7.1305288 -0.6594197 -23.198322 -409.76788 0 168600 -409.76804 -409.76804 2.648064 3.8162532 1.786806 2.3411329 -409.76804 0 168700 -409.76804 -409.76804 -0.83212068 -0.93650391 -1.0455852 -0.51427291 -409.76804 0 168800 -409.76804 -409.76804 -0.3154669 -0.35174199 -0.47197752 -0.12268118 -409.76804 0 168900 -409.76804 -409.76804 -0.15236586 0.0275513 -0.38881842 -0.095830462 -409.76804 0 169000 -409.76804 -409.76804 -0.10313515 0.15607876 -0.33144919 -0.134035 -409.76804 0 169100 -409.76804 -409.76804 -0.0083243962 -0.0017377972 -0.012401944 -0.010833447 -409.76804 0 169200 -409.76804 -409.76804 -0.0019275433 -0.0039561196 -0.0042223089 0.0023957987 -409.76804 0 169267 -409.76804 -409.76804 1.1350331e-05 1.6649462e-05 -1.9632981e-05 3.7034513e-05 -409.76804 0 Loop time of 0.765131 on 1 procs for 798 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.765243082 -409.768041815 -409.768041815 Force two-norm initial, final = 0.701605 7.98012e-08 Force max component initial, final = 0.661391 3.17571e-08 Final line search alpha, max atom move = 1 3.17571e-08 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65607 | 0.65607 | 0.65607 | 0.0 | 85.75 Neigh | 0.021915 | 0.021915 | 0.021915 | 0.0 | 2.86 Comm | 0.021626 | 0.021626 | 0.021626 | 0.0 | 2.83 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 0.09 Other | | 0.06464 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 48 Dangerous builds = 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 : 169267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169267 -409.84033 -409.84033 -274.40987 153.73112 -64.693797 -912.26695 -409.84033 0 169300 -409.84407 -409.84407 -41.057654 -51.008977 -57.329543 -14.834441 -409.84407 0 169400 -409.84432 -409.84432 0.8869725 5.0001886 -3.1562612 0.81699005 -409.84432 0 169500 -409.84433 -409.84433 0.35918335 0.25660675 0.39852539 0.4224179 -409.84433 0 169600 -409.84433 -409.84433 -0.041479121 -0.24021243 0.014802227 0.10097284 -409.84433 0 169700 -409.84433 -409.84433 -0.0029456546 0.038649343 0.0068969572 -0.054383264 -409.84433 0 169800 -409.84433 -409.84433 -0.0092360036 -0.030897604 -0.010641287 0.01383088 -409.84433 0 169900 -409.84433 -409.84433 2.495419e-05 1.141067e-05 2.4404754e-05 3.9047145e-05 -409.84433 0 170000 -409.84433 -409.84433 -4.7911902e-06 -7.0387981e-06 -2.4517526e-06 -4.8830198e-06 -409.84433 0 170100 -409.84433 -409.84433 -3.9631297e-09 1.2167054e-08 -1.1837541e-08 -1.2218902e-08 -409.84433 0 170182 -409.84433 -409.84433 -5.9511964e-10 4.3202552e-09 3.7652176e-10 -6.4821359e-09 -409.84433 0 Loop time of 1.22576 on 1 procs for 915 steps with 116 atoms 73.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.840330576 -409.844330777 -409.844330777 Force two-norm initial, final = 0.829244 8.60018e-12 Force max component initial, final = 0.782005 5.55709e-12 Final line search alpha, max atom move = 1 5.55709e-12 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0301 | 1.0301 | 1.0301 | 0.0 | 84.04 Neigh | 0.082009 | 0.082009 | 0.082009 | 0.0 | 6.69 Comm | 0.026933 | 0.026933 | 0.026933 | 0.0 | 2.20 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.00079155 | 0.00079155 | 0.00079155 | 0.0 | 0.06 Other | | 0.08579 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 120 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 : 170182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170182 -409.92693 -409.92693 -303.29717 154.01997 12.793597 -1076.7051 -409.92693 0 170200 -409.93155 -409.93155 36.08193 285.69883 -93.78663 -83.666407 -409.93155 0 170300 -409.9322 -409.9322 -7.1291439 -37.624204 33.046548 -16.809775 -409.9322 0 170400 -409.93222 -409.93222 -1.0745874 -2.0384263 -0.059046694 -1.1262891 -409.93222 0 170500 -409.93222 -409.93222 -0.86853046 -1.2331604 -1.2258794 -0.14655159 -409.93222 0 170600 -409.93222 -409.93222 0.39081388 0.40725849 0.44489977 0.32028337 -409.93222 0 170700 -409.93222 -409.93222 -0.0059009067 0.0013168429 -0.0086812435 -0.01033832 -409.93222 0 170800 -409.93222 -409.93222 -2.2086806e-05 -0.00037307049 0.00054357537 -0.00023676529 -409.93222 0 170900 -409.93222 -409.93222 -1.6167436e-06 6.1153196e-05 4.6488483e-05 -0.00011249191 -409.93222 0 171000 -409.93222 -409.93222 -5.2697569e-08 -1.9942413e-08 -8.8010109e-08 -5.0140184e-08 -409.93222 0 171100 -409.93222 -409.93222 6.1853287e-09 8.2247126e-09 5.030845e-09 5.3004285e-09 -409.93222 0 171133 -409.93222 -409.93222 3.3338059e-09 1.7449023e-09 3.6850276e-09 4.5714878e-09 -409.93222 0 Loop time of 1.13576 on 1 procs for 951 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.926925697 -409.932224982 -409.932224982 Force two-norm initial, final = 0.969034 5.48173e-12 Force max component initial, final = 0.922677 3.91816e-12 Final line search alpha, max atom move = 1 3.91816e-12 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97786 | 0.97786 | 0.97786 | 0.0 | 86.10 Neigh | 0.037702 | 0.037702 | 0.037702 | 0.0 | 3.32 Comm | 0.027663 | 0.027663 | 0.027663 | 0.0 | 2.44 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.02 Modify | 0.00088739 | 0.00088739 | 0.00088739 | 0.0 | 0.08 Other | | 0.09146 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 171133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171133 -410.02447 -410.02447 -355.77053 91.992713 2.7219668 -1162.0263 -410.02447 0 171200 -410.03063 -410.03063 9.5745614 33.955138 -23.482335 18.250881 -410.03063 0 171300 -410.03074 -410.03074 -0.2831279 -7.3600895 6.0546295 0.45607626 -410.03074 0 171400 -410.03074 -410.03074 1.7547654 2.2571746 1.7222681 1.2848536 -410.03074 0 171500 -410.03074 -410.03074 -0.17423352 -0.4088029 0.081980946 -0.19587861 -410.03074 0 171600 -410.03074 -410.03074 -0.95877252 -0.73866253 -1.9819366 -0.15571845 -410.03074 0 171700 -410.03074 -410.03074 -0.35027861 -0.36758517 -0.63987193 -0.043378726 -410.03074 0 171800 -410.03074 -410.03074 -0.16718963 -0.41131799 0.10026847 -0.19051937 -410.03074 0 171900 -410.03074 -410.03074 0.001697422 -0.001132447 -0.0018177087 0.0080424217 -410.03074 0 172000 -410.03074 -410.03074 -0.00090085392 -0.004045048 0.004487844 -0.0031453578 -410.03074 0 172100 -410.03074 -410.03074 5.7442165e-06 1.0962218e-05 -6.0114225e-06 1.2281854e-05 -410.03074 0 172200 -410.03074 -410.03074 -1.4113379e-06 -8.3359051e-07 -1.9624296e-06 -1.4379937e-06 -410.03074 0 172300 -410.03074 -410.03074 1.4758038e-09 2.032145e-09 1.3403536e-09 1.054913e-09 -410.03074 0 172400 -410.03074 -410.03074 6.8275627e-09 6.3548319e-09 6.3457809e-09 7.7820754e-09 -410.03074 0 172488 -410.03074 -410.03074 1.1690045e-09 1.2338788e-09 3.58434e-11 2.2372914e-09 -410.03074 0 Loop time of 1.83753 on 1 procs for 1355 steps with 116 atoms 69.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.024470229 -410.03074476 -410.03074476 Force two-norm initial, final = 1.04068 2.38647e-12 Force max component initial, final = 0.995449 1.9169e-12 Final line search alpha, max atom move = 1 1.9169e-12 Iterations, force evaluations = 1355 2710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5326 | 1.5326 | 1.5326 | 0.0 | 83.40 Neigh | 0.085589 | 0.085589 | 0.085589 | 0.0 | 4.66 Comm | 0.06881 | 0.06881 | 0.06881 | 0.0 | 3.74 Output | 0.00030136 | 0.00030136 | 0.00030136 | 0.0 | 0.02 Modify | 0.0012205 | 0.0012205 | 0.0012205 | 0.0 | 0.07 Other | | 0.149 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 102 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 172488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172488 -410.12832 -410.12832 -312.47186 141.42837 49.549822 -1128.3938 -410.12832 0 172500 -410.13346 -410.13346 -48.073241 -129.43605 -37.174011 22.390338 -410.13346 0 172600 -410.1345 -410.1345 -3.6589258 26.142112 -27.702881 -9.4160091 -410.1345 0 172700 -410.13453 -410.13453 0.58344817 0.95906214 -0.69229397 1.4835764 -410.13453 0 172800 -410.13453 -410.13453 -0.34558172 -0.35470279 -0.48720663 -0.19483574 -410.13453 0 172900 -410.13453 -410.13453 -0.068511336 -0.12424998 0.030656258 -0.11194028 -410.13453 0 173000 -410.13453 -410.13453 -0.1080755 -0.14993526 -0.051746541 -0.1225447 -410.13453 0 173040 -410.13453 -410.13453 -0.030416001 0.019600049 -0.047450746 -0.063397305 -410.13453 0 Loop time of 1.01029 on 1 procs for 552 steps with 116 atoms 58.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.12831997 -410.134533824 -410.134533824 Force two-norm initial, final = 1.01918 7.5531e-05 Force max component initial, final = 0.966291 5.43021e-05 Final line search alpha, max atom move = 1 5.43021e-05 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79743 | 0.79743 | 0.79743 | 0.0 | 78.93 Neigh | 0.041958 | 0.041958 | 0.041958 | 0.0 | 4.15 Comm | 0.070645 | 0.070645 | 0.070645 | 0.0 | 6.99 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00055003 | 0.00055003 | 0.00055003 | 0.0 | 0.05 Other | | 0.09961 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 88 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 173040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173040 -410.23225 -410.23225 -289.99344 101.83614 62.781385 -1034.5978 -410.23225 0 173100 -410.23828 -410.23828 -59.081563 -83.23968 -2.4762853 -91.528723 -410.23828 0 173200 -410.23842 -410.23842 -6.7755719 -10.239306 -4.0602831 -6.0271267 -410.23842 0 173300 -410.23843 -410.23843 0.11370582 0.27607315 0.27462215 -0.20957786 -410.23843 0 173400 -410.23843 -410.23843 -0.00084960485 -0.0021338783 0.00017387612 -0.00058881243 -410.23843 0 173500 -410.23843 -410.23843 -9.2249884e-05 -2.662093e-06 0.0001200053 -0.00039409286 -410.23843 0 173600 -410.23843 -410.23843 -3.2998463e-07 -2.6995193e-07 -2.8187143e-07 -4.3813054e-07 -410.23843 0 173661 -410.23843 -410.23843 7.6853383e-10 1.196535e-09 -2.8841555e-10 1.3974821e-09 -410.23843 0 Loop time of 1.0212 on 1 procs for 621 steps with 116 atoms 61.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.232253659 -410.238425206 -410.238425206 Force two-norm initial, final = 0.938878 2.60088e-12 Force max component initial, final = 0.885696 1.19663e-12 Final line search alpha, max atom move = 1 1.19663e-12 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82094 | 0.82094 | 0.82094 | 0.0 | 80.39 Neigh | 0.092844 | 0.092844 | 0.092844 | 0.0 | 9.09 Comm | 0.038022 | 0.038022 | 0.038022 | 0.0 | 3.72 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00060391 | 0.00060391 | 0.00060391 | 0.0 | 0.06 Other | | 0.06868 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 74 Dangerous builds = 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 : 173661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173661 -410.33239 -410.33239 -270.86032 42.111165 96.375023 -951.06715 -410.33239 0 173700 -410.33725 -410.33725 0.42415248 13.225628 -44.722794 32.769623 -410.33725 0 173800 -410.33754 -410.33754 -0.62026759 18.123836 21.823028 -41.807667 -410.33754 0 173900 -410.33754 -410.33754 0.35616718 0.43180414 0.21859415 0.41810324 -410.33754 0 174000 -410.33754 -410.33754 0.13859518 -0.022308944 0.297861 0.14023349 -410.33754 0 174080 -410.33754 -410.33754 0.0037454996 0.0003846205 0.0048190365 0.0060328417 -410.33754 0 Loop time of 0.432163 on 1 procs for 419 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.33239444 -410.337543801 -410.337543801 Force two-norm initial, final = 0.864762 1.03286e-05 Force max component initial, final = 0.813937 5.16417e-06 Final line search alpha, max atom move = 1 5.16417e-06 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35003 | 0.35003 | 0.35003 | 0.0 | 80.99 Neigh | 0.033007 | 0.033007 | 0.033007 | 0.0 | 7.64 Comm | 0.013244 | 0.013244 | 0.013244 | 0.0 | 3.06 Output | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.02 Modify | 0.00036645 | 0.00036645 | 0.00036645 | 0.0 | 0.08 Other | | 0.03545 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 174080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174080 -410.42065 -410.42065 -206.61885 2.7504919 162.0218 -784.62883 -410.42065 0 174100 -410.42408 -410.42408 -30.098669 -170.30207 156.50615 -76.500091 -410.42408 0 174200 -410.42448 -410.42448 -0.8893159 0.96716246 -1.3425692 -2.2925409 -410.42448 0 174300 -410.42449 -410.42449 0.4219512 0.50803403 0.083259745 0.67455984 -410.42449 0 174370 -410.42449 -410.42449 -0.0049718273 -0.030073997 0.11126862 -0.096110103 -410.42449 0 Loop time of 0.293317 on 1 procs for 290 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.420654435 -410.424490575 -410.424490575 Force two-norm initial, final = 0.725359 0.000173139 Force max component initial, final = 0.671331 9.51695e-05 Final line search alpha, max atom move = 1 9.51695e-05 Iterations, force evaluations = 290 580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23033 | 0.23033 | 0.23033 | 0.0 | 78.52 Neigh | 0.030631 | 0.030631 | 0.030631 | 0.0 | 10.44 Comm | 0.0094352 | 0.0094352 | 0.0094352 | 0.0 | 3.22 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.02 Modify | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.08 Other | | 0.02263 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 68 Dangerous builds = 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 : 174370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174370 -410.49037 -410.49037 -156.69327 -86.734487 212.62235 -595.96767 -410.49037 0 174400 -410.49245 -410.49245 -13.972755 -0.074543262 -6.1728102 -35.670912 -410.49245 0 174500 -410.49257 -410.49257 1.035921 -0.1277138 0.34087856 2.8945981 -410.49257 0 174600 -410.49257 -410.49257 0.03798975 -0.30003937 -0.20682353 0.62083215 -410.49257 0 174700 -410.49257 -410.49257 0.00023482016 -0.00038040266 0.00027644134 0.0008084218 -410.49257 0 174800 -410.49257 -410.49257 -2.0400769e-06 -1.9377883e-06 -2.1757865e-06 -2.006656e-06 -410.49257 0 174900 -410.49257 -410.49257 1.3649422e-08 8.6642815e-09 1.3536912e-08 1.8747074e-08 -410.49257 0 175000 -410.49257 -410.49257 -3.1147047e-09 -1.9574926e-09 -1.4402167e-09 -5.9464049e-09 -410.49257 0 175023 -410.49257 -410.49257 2.4907999e-09 -4.5037828e-11 7.0705293e-10 6.8103845e-09 -410.49257 0 Loop time of 0.812083 on 1 procs for 653 steps with 116 atoms 80.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.490370634 -410.492574405 -410.492574405 Force two-norm initial, final = 0.576816 6.21271e-12 Force max component initial, final = 0.509803 5.82682e-12 Final line search alpha, max atom move = 1 5.82682e-12 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6595 | 0.6595 | 0.6595 | 0.0 | 81.21 Neigh | 0.076858 | 0.076858 | 0.076858 | 0.0 | 9.46 Comm | 0.019193 | 0.019193 | 0.019193 | 0.0 | 2.36 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00060582 | 0.00060582 | 0.00060582 | 0.0 | 0.07 Other | | 0.05579 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 59 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 175023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175023 -410.53574 -410.53574 -129.85282 -210.15752 265.23939 -444.64032 -410.53574 0 175100 -410.53683 -410.53683 6.5365964 8.8313068 9.8652157 0.91326679 -410.53683 0 175200 -410.53684 -410.53684 0.98111737 1.6676118 0.68429898 0.59144131 -410.53684 0 175300 -410.53684 -410.53684 0.45758049 0.10744861 0.48793649 0.77735636 -410.53684 0 175400 -410.53684 -410.53684 0.037694968 0.62106657 -0.48377958 -0.024202089 -410.53684 0 175500 -410.53684 -410.53684 0.0024240505 0.0094738261 0.00056292352 -0.002764598 -410.53684 0 175600 -410.53684 -410.53684 -0.00016934708 -0.0030248852 0.0041996703 -0.0016828263 -410.53684 0 175700 -410.53684 -410.53684 -3.0438409e-05 -2.1211107e-05 -1.7189072e-05 -5.2915049e-05 -410.53684 0 175800 -410.53684 -410.53684 -3.4822678e-08 -2.7219786e-08 -3.2983732e-08 -4.4264515e-08 -410.53684 0 175900 -410.53684 -410.53684 -5.1259577e-09 3.8858475e-09 -1.2744789e-08 -6.5189316e-09 -410.53684 0 176000 -410.53684 -410.53684 -1.3730734e-09 -3.0758294e-09 8.8244792e-10 -1.9258386e-09 -410.53684 0 176029 -410.53684 -410.53684 4.6262877e-09 5.2245112e-09 3.8642451e-09 4.7901067e-09 -410.53684 0 Loop time of 1.17953 on 1 procs for 1006 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.535739526 -410.536841264 -410.536841264 Force two-norm initial, final = 0.493963 7.1461e-12 Force max component initial, final = 0.380305 4.4686e-12 Final line search alpha, max atom move = 1 4.4686e-12 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0037 | 1.0037 | 1.0037 | 0.0 | 85.09 Neigh | 0.059449 | 0.059449 | 0.059449 | 0.0 | 5.04 Comm | 0.028345 | 0.028345 | 0.028345 | 0.0 | 2.40 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.02 Modify | 0.00098348 | 0.00098348 | 0.00098348 | 0.0 | 0.08 Other | | 0.08686 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 54 Dangerous builds = 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 : 176029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176029 -410.55541 -410.55541 -54.560952 -288.87996 310.14074 -184.94363 -410.55541 0 176100 -410.55567 -410.55567 2.3607426 3.9581639 -0.12407504 3.248139 -410.55567 0 176200 -410.55568 -410.55568 0.62112953 0.41579548 0.83702309 0.61057003 -410.55568 0 176300 -410.55568 -410.55568 1.7204853 1.2530928 2.6263414 1.2820216 -410.55568 0 176400 -410.55568 -410.55568 0.095312801 0.22000123 0.0026928317 0.063244342 -410.55568 0 176500 -410.55568 -410.55568 -0.041233247 0.074104229 -0.090193785 -0.10761019 -410.55568 0 176600 -410.55568 -410.55568 -0.012033957 0.001529117 -0.025186458 -0.012444531 -410.55568 0 176700 -410.55568 -410.55568 -0.00030984943 0.0005798149 -0.0003629328 -0.0011464304 -410.55568 0 176800 -410.55568 -410.55568 2.8111606e-08 -1.207857e-07 -1.4673531e-07 3.5185583e-07 -410.55568 0 176900 -410.55568 -410.55568 2.1918709e-10 -4.1772428e-10 -2.0744829e-10 1.2827338e-09 -410.55568 0 176928 -410.55568 -410.55568 -1.3135092e-09 -2.6140781e-09 -5.4924667e-10 -7.7720286e-10 -410.55568 0 Loop time of 0.994186 on 1 procs for 899 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.5554099 -410.555678048 -410.555678048 Force two-norm initial, final = 0.399338 2.57807e-12 Force max component initial, final = 0.265239 2.23602e-12 Final line search alpha, max atom move = 1 2.23602e-12 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88358 | 0.88358 | 0.88358 | 0.0 | 88.88 Neigh | 0.011493 | 0.011493 | 0.011493 | 0.0 | 1.16 Comm | 0.023824 | 0.023824 | 0.023824 | 0.0 | 2.40 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.00085497 | 0.00085497 | 0.00085497 | 0.0 | 0.09 Other | | 0.07427 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 28 Dangerous builds = 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 : 176928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176928 -410.55092 -410.55092 11.567417 -346.82863 331.18243 50.348457 -410.55092 0 177000 -410.55104 -410.55104 1.5636421 2.0891814 2.9245347 -0.32278977 -410.55104 0 177100 -410.55104 -410.55104 1.3301382 1.0609784 -0.0064365139 2.9358727 -410.55104 0 177200 -410.55104 -410.55104 0.67993712 0.95322995 1.379533 -0.29295155 -410.55104 0 177300 -410.55104 -410.55104 0.045292634 0.019147924 0.082014662 0.034715315 -410.55104 0 177400 -410.55104 -410.55104 0.0021546454 0.004744102 -0.00038742023 0.0021072545 -410.55104 0 177500 -410.55104 -410.55104 0.00019825803 9.4015296e-05 0.00031151855 0.00018924024 -410.55104 0 177600 -410.55104 -410.55104 5.2564524e-08 -9.176863e-08 -1.4261348e-07 3.9207569e-07 -410.55104 0 177652 -410.55104 -410.55104 5.1954211e-08 -7.727696e-08 1.0267409e-07 1.304655e-07 -410.55104 0 Loop time of 0.867403 on 1 procs for 724 steps with 116 atoms 78.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.550922049 -410.551036757 -410.551036757 Force two-norm initial, final = 0.412927 2.66624e-10 Force max component initial, final = 0.296603 1.1157e-10 Final line search alpha, max atom move = 1 1.1157e-10 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78392 | 0.78392 | 0.78392 | 0.0 | 90.38 Neigh | 0.0049617 | 0.0049617 | 0.0049617 | 0.0 | 0.57 Comm | 0.018477 | 0.018477 | 0.018477 | 0.0 | 2.13 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00065327 | 0.00065327 | 0.00065327 | 0.0 | 0.08 Other | | 0.05926 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 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 : 177652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177652 -410.52091 -410.52091 90.926131 14.188205 -49.365697 307.95589 -410.52091 0 177700 -410.52137 -410.52137 31.995735 10.519498 25.859126 59.608582 -410.52137 0 177800 -410.52139 -410.52139 -0.87224411 -0.64843716 -1.2038997 -0.76439547 -410.52139 0 177900 -410.52139 -410.52139 -0.022187561 0.064401157 -0.26009062 0.12912678 -410.52139 0 178000 -410.52139 -410.52139 0.0012416103 0.0021178357 0.0016210303 -1.4035121e-05 -410.52139 0 178100 -410.52139 -410.52139 -7.1153261e-08 -7.1509977e-08 -7.3336244e-08 -6.8613562e-08 -410.52139 0 178175 -410.52139 -410.52139 3.9950577e-08 1.2132219e-07 1.9739488e-08 -2.1209945e-08 -410.52139 0 Loop time of 0.848797 on 1 procs for 523 steps with 116 atoms 60.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.520908675 -410.521392724 -410.521392724 Force two-norm initial, final = 0.280603 1.08911e-10 Force max component initial, final = 0.263362 1.03763e-10 Final line search alpha, max atom move = 1 1.03763e-10 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75425 | 0.75425 | 0.75425 | 0.0 | 88.86 Neigh | 0.019297 | 0.019297 | 0.019297 | 0.0 | 2.27 Comm | 0.014921 | 0.014921 | 0.014921 | 0.0 | 1.76 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00049043 | 0.00049043 | 0.00049043 | 0.0 | 0.06 Other | | 0.05972 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 46 Dangerous builds = 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 : 178175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178175 -410.49217 -410.49217 88.570824 -363.00963 318.55171 310.1704 -410.49217 0 178200 -410.49269 -410.49269 -32.441048 -56.160064 24.629764 -65.792843 -410.49269 0 178300 -410.49273 -410.49273 0.53448641 0.90949887 0.1150996 0.57886076 -410.49273 0 178400 -410.49273 -410.49273 0.22971121 -0.11783346 0.42388073 0.38308636 -410.49273 0 178500 -410.49273 -410.49273 0.17754842 0.40029543 0.024407213 0.10794261 -410.49273 0 178600 -410.49273 -410.49273 -0.0025557372 0.0031073242 -0.023834582 0.013060047 -410.49273 0 178631 -410.49273 -410.49273 -0.0017760658 0.0067674489 -0.010488741 -0.0016069052 -410.49273 0 Loop time of 1.05461 on 1 procs for 456 steps with 116 atoms 47.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.492165007 -410.49272906 -410.49272906 Force two-norm initial, final = 0.498478 1.71722e-05 Force max component initial, final = 0.310464 8.96896e-06 Final line search alpha, max atom move = 1 8.96896e-06 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88836 | 0.88836 | 0.88836 | 0.0 | 84.24 Neigh | 0.022589 | 0.022589 | 0.022589 | 0.0 | 2.14 Comm | 0.056096 | 0.056096 | 0.056096 | 0.0 | 5.32 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.01 Modify | 0.018586 | 0.018586 | 0.018586 | 0.0 | 1.76 Other | | 0.06889 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 178631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178631 -410.45223 -410.45223 98.649409 -365.94175 288.54339 373.34659 -410.45223 0 178700 -410.4531 -410.4531 3.137584 2.7636689 2.724783 3.9243 -410.4531 0 178800 -410.45311 -410.45311 -1.0370977 -0.86572233 -0.0060718903 -2.2394989 -410.45311 0 178900 -410.45311 -410.45311 -0.77826655 -1.5857156 -0.11175818 -0.63732587 -410.45311 0 179000 -410.45311 -410.45311 0.84123946 0.95672594 0.62814198 0.93885046 -410.45311 0 179100 -410.45311 -410.45311 0.081063822 0.06808111 0.088039421 0.087070935 -410.45311 0 179200 -410.45311 -410.45311 -0.0047970855 -0.0055106178 -0.0044216347 -0.0044590039 -410.45311 0 179300 -410.45311 -410.45311 0.0012033155 0.0031740581 0.003258335 -0.0028224465 -410.45311 0 179400 -410.45311 -410.45311 1.1498473e-09 5.6176418e-08 -5.9743769e-08 7.016893e-09 -410.45311 0 179500 -410.45311 -410.45311 2.9415862e-09 -3.3341096e-09 8.0693999e-09 4.0894684e-09 -410.45311 0 179555 -410.45311 -410.45311 1.5299145e-08 1.8111869e-08 1.6639256e-08 1.1146309e-08 -410.45311 0 Loop time of 1.98241 on 1 procs for 924 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.452225506 -410.453113255 -410.453113255 Force two-norm initial, final = 0.523257 2.39222e-11 Force max component initial, final = 0.319326 1.54975e-11 Final line search alpha, max atom move = 1 1.54975e-11 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.75 | 1.75 | 1.75 | 0.0 | 88.28 Neigh | 0.035058 | 0.035058 | 0.035058 | 0.0 | 1.77 Comm | 0.055841 | 0.055841 | 0.055841 | 0.0 | 2.82 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.013179 | 0.013179 | 0.013179 | 0.0 | 0.66 Other | | 0.1281 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 179555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179555 -410.40801 -410.40801 85.582605 -343.63699 242.01065 358.37416 -410.40801 0 179600 -410.40892 -410.40892 0.19494262 8.2081222 -6.9126482 -0.71064613 -410.40892 0 179700 -410.40895 -410.40895 0.6241354 0.7873772 1.7297679 -0.64473886 -410.40895 0 179800 -410.40895 -410.40895 1.9228872 1.4154619 1.4581738 2.895026 -410.40895 0 179900 -410.40896 -410.40896 1.3395878 0.68669679 0.31199442 3.0200722 -410.40896 0 180000 -410.40896 -410.40896 -0.16896964 -0.30751596 -0.13818898 -0.06120398 -410.40896 0 180100 -410.40896 -410.40896 -0.20882874 0.23031349 -0.66130096 -0.19549876 -410.40896 0 180200 -410.40896 -410.40896 -0.11310477 -0.36434682 0.061436961 -0.036404436 -410.40896 0 180300 -410.40896 -410.40896 0.0069444528 -0.022091273 0.071151832 -0.028227201 -410.40896 0 180400 -410.40896 -410.40896 0.00011992982 0.00051033397 -0.00029063476 0.00014009024 -410.40896 0 180500 -410.40896 -410.40896 6.7033762e-05 0.00010593605 1.5594149e-05 7.9571089e-05 -410.40896 0 180600 -410.40896 -410.40896 2.7273519e-05 3.21566e-05 2.0155741e-05 2.9508217e-05 -410.40896 0 180653 -410.40896 -410.40896 -3.8110307e-09 2.0751301e-06 -2.5304241e-06 4.4386094e-07 -410.40896 0 Loop time of 1.33802 on 1 procs for 1098 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.40801155 -410.408956103 -410.408956103 Force two-norm initial, final = 0.488057 2.86448e-09 Force max component initial, final = 0.306547 2.16431e-09 Final line search alpha, max atom move = 1 2.16431e-09 Iterations, force evaluations = 1098 2196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1537 | 1.1537 | 1.1537 | 0.0 | 86.22 Neigh | 0.01434 | 0.01434 | 0.01434 | 0.0 | 1.07 Comm | 0.047864 | 0.047864 | 0.047864 | 0.0 | 3.58 Output | 0.00024652 | 0.00024652 | 0.00024652 | 0.0 | 0.02 Modify | 0.0011714 | 0.0011714 | 0.0011714 | 0.0 | 0.09 Other | | 0.1207 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 180653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180653 -410.36482 -410.36482 88.001583 -299.65261 205.68133 357.97603 -410.36482 0 180700 -410.36568 -410.36568 -6.5239142 3.359276 -3.4279967 -19.503022 -410.36568 0 180800 -410.36571 -410.36571 0.87261632 0.766253 -1.1755421 3.0271381 -410.36571 0 180900 -410.36571 -410.36571 -1.8910215 -0.27592214 -3.2031576 -2.1939849 -410.36571 0 181000 -410.36571 -410.36571 -0.073415417 -0.64478896 0.11316601 0.3113767 -410.36571 0 181100 -410.36571 -410.36571 0.0047948085 0.0019032016 0.00294616 0.0095350638 -410.36571 0 181200 -410.36571 -410.36571 1.7576156e-05 -2.6607692e-05 -1.6241563e-05 9.5577723e-05 -410.36571 0 181300 -410.36571 -410.36571 -3.209797e-08 -3.8693272e-07 -2.6930706e-07 5.5994587e-07 -410.36571 0 181400 -410.36571 -410.36571 -9.8141478e-09 -1.3833641e-08 -1.5288049e-08 -3.2075299e-10 -410.36571 0 181500 -410.36571 -410.36571 -1.4459085e-10 -1.8212433e-09 -3.3865395e-09 4.7740103e-09 -410.36571 0 181550 -410.36571 -410.36571 2.0901058e-09 -3.4655573e-09 4.7837694e-09 4.9521055e-09 -410.36571 0 Loop time of 1.35932 on 1 procs for 897 steps with 116 atoms 71.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.364817375 -410.365708553 -410.365708553 Force two-norm initial, final = 0.45247 6.88968e-12 Force max component initial, final = 0.306232 4.23585e-12 Final line search alpha, max atom move = 1 4.23585e-12 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2056 | 1.2056 | 1.2056 | 0.0 | 88.69 Neigh | 0.025472 | 0.025472 | 0.025472 | 0.0 | 1.87 Comm | 0.027985 | 0.027985 | 0.027985 | 0.0 | 2.06 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.01 Modify | 0.00097466 | 0.00097466 | 0.00097466 | 0.0 | 0.07 Other | | 0.09914 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 53 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 181550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181550 -410.32683 -410.32683 91.453845 -235.47276 171.47432 338.35998 -410.32683 0 181600 -410.3275 -410.3275 -16.247506 -12.176462 -24.714046 -11.85201 -410.3275 0 181700 -410.32751 -410.32751 -2.4355784 -6.2586661 0.28275077 -1.3308198 -410.32751 0 181800 -410.32751 -410.32751 -2.0627456 -0.50083755 -4.6713705 -1.0160287 -410.32751 0 181900 -410.32751 -410.32751 -0.87639441 -1.619275 -0.15071926 -0.85918896 -410.32751 0 182000 -410.32751 -410.32751 -0.47284163 -0.80876912 -0.1332016 -0.47655418 -410.32751 0 182100 -410.32751 -410.32751 -0.10006305 -0.013084267 -0.19231743 -0.094787443 -410.32751 0 182200 -410.32751 -410.32751 -0.049645451 0.001666871 -0.087500047 -0.063103178 -410.32751 0 182300 -410.32751 -410.32751 0.013003844 0.013967909 0.012130733 0.012912891 -410.32751 0 182400 -410.32751 -410.32751 1.4325428e-06 2.2960932e-06 2.8371772e-06 -8.3564201e-07 -410.32751 0 182500 -410.32751 -410.32751 1.7271454e-08 1.0429823e-08 2.2575599e-08 1.8808938e-08 -410.32751 0 182600 -410.32751 -410.32751 3.3251019e-08 7.3508085e-08 3.485582e-08 -8.6108477e-09 -410.32751 0 182700 -410.32751 -410.32751 3.2074669e-09 2.4109279e-09 1.872163e-09 5.3393098e-09 -410.32751 0 182706 -410.32751 -410.32751 -1.051968e-08 -2.0308772e-08 -1.5476673e-08 4.2264041e-09 -410.32751 0 Loop time of 1.75356 on 1 procs for 1156 steps with 116 atoms 70.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.326833272 -410.327513811 -410.327513811 Force two-norm initial, final = 0.396592 2.241e-11 Force max component initial, final = 0.289477 1.73791e-11 Final line search alpha, max atom move = 1 1.73791e-11 Iterations, force evaluations = 1156 2312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.466 | 1.466 | 1.466 | 0.0 | 83.60 Neigh | 0.084574 | 0.084574 | 0.084574 | 0.0 | 4.82 Comm | 0.046057 | 0.046057 | 0.046057 | 0.0 | 2.63 Output | 0.00025964 | 0.00025964 | 0.00025964 | 0.0 | 0.01 Modify | 0.0012007 | 0.0012007 | 0.0012007 | 0.0 | 0.07 Other | | 0.1555 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 54 Dangerous builds = 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 : 182706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182706 -410.29781 -410.29781 135.78569 -89.408916 151.90798 344.85802 -410.29781 0 182800 -410.29836 -410.29836 -10.413981 -1.517241 -21.689971 -8.0347317 -410.29836 0 182900 -410.29837 -410.29837 -0.051382207 0.59107687 0.27240291 -1.0176264 -410.29837 0 183000 -410.29837 -410.29837 -0.25350682 -0.18693116 -0.95139752 0.37780822 -410.29837 0 183100 -410.29837 -410.29837 -0.034003093 0.13334418 -0.18931848 -0.046034977 -410.29837 0 183200 -410.29837 -410.29837 -7.6816988e-07 -3.831622e-05 2.1658246e-05 1.4353464e-05 -410.29837 0 183300 -410.29837 -410.29837 -5.4490498e-08 4.9858412e-07 1.3075878e-06 -1.9696434e-06 -410.29837 0 183400 -410.29837 -410.29837 8.9076804e-10 3.8314129e-09 5.7282505e-09 -6.8873593e-09 -410.29837 0 183421 -410.29837 -410.29837 4.9728952e-09 -1.3537053e-09 3.9208341e-09 1.2351557e-08 -410.29837 0 Loop time of 1.46768 on 1 procs for 715 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.297807833 -410.298367151 -410.298367151 Force two-norm initial, final = 0.344199 1.21827e-11 Force max component initial, final = 0.29506 1.05675e-11 Final line search alpha, max atom move = 1 1.05675e-11 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3272 | 1.3272 | 1.3272 | 0.0 | 90.43 Neigh | 0.031676 | 0.031676 | 0.031676 | 0.0 | 2.16 Comm | 0.036021 | 0.036021 | 0.036021 | 0.0 | 2.45 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00071907 | 0.00071907 | 0.00071907 | 0.0 | 0.05 Other | | 0.07189 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 183421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183421 -410.27932 -410.27932 83.540961 -51.433771 86.294312 215.76234 -410.27932 0 183500 -410.27953 -410.27953 -0.38376605 2.6555687 2.2091522 -6.0160191 -410.27953 0 183600 -410.27954 -410.27954 0.73737789 0.302125 0.11289397 1.7971147 -410.27954 0 183700 -410.27954 -410.27954 1.1518843 1.101414 2.6148575 -0.2606186 -410.27954 0 183800 -410.27954 -410.27954 0.53819271 0.4109738 0.66765278 0.53595156 -410.27954 0 183900 -410.27954 -410.27954 0.0097504103 0.017438839 0.0035764655 0.0082359263 -410.27954 0 184000 -410.27954 -410.27954 0.0026901471 0.0098704654 0.0036916415 -0.0054916658 -410.27954 0 184100 -410.27954 -410.27954 1.0323356e-05 2.0364882e-05 -7.1714991e-05 8.2320178e-05 -410.27954 0 184200 -410.27954 -410.27954 -4.3325033e-08 -7.1718122e-08 -5.1915957e-09 -5.3065381e-08 -410.27954 0 184282 -410.27954 -410.27954 -4.1537882e-09 -6.497284e-09 -3.3820999e-09 -2.5819809e-09 -410.27954 0 Loop time of 1.88869 on 1 procs for 861 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.279317869 -410.279537174 -410.279537174 Force two-norm initial, final = 0.211794 8.54805e-12 Force max component initial, final = 0.184626 5.56029e-12 Final line search alpha, max atom move = 1 5.56029e-12 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6668 | 1.6668 | 1.6668 | 0.0 | 88.25 Neigh | 0.012054 | 0.012054 | 0.012054 | 0.0 | 0.64 Comm | 0.042777 | 0.042777 | 0.042777 | 0.0 | 2.26 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.01 Modify | 0.00097871 | 0.00097871 | 0.00097871 | 0.0 | 0.05 Other | | 0.1659 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4156 ave 4156 max 4156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 184282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184282 -410.27234 -410.27234 47.011448 13.236522 33.925812 93.872011 -410.27234 0 184300 -410.27239 -410.27239 -14.942194 7.0978098 -32.635309 -19.289084 -410.27239 0 184400 -410.27239 -410.27239 -0.32429082 -0.37857873 -0.31174936 -0.28254437 -410.27239 0 184500 -410.27239 -410.27239 -0.0033805628 -0.051150444 0.30855616 -0.2675474 -410.27239 0 184600 -410.27239 -410.27239 -0.01173721 -0.0052721115 0.0099024283 -0.039841947 -410.27239 0 184700 -410.27239 -410.27239 -0.00011878485 -0.00021804754 -0.00013114147 -7.1655575e-06 -410.27239 0 184800 -410.27239 -410.27239 1.8437246e-08 1.1507802e-07 -2.2798482e-07 1.6821854e-07 -410.27239 0 184867 -410.27239 -410.27239 -1.3108622e-09 -6.1139211e-09 -3.0890592e-09 5.2703938e-09 -410.27239 0 Loop time of 1.2819 on 1 procs for 585 steps with 116 atoms 48.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.272344226 -410.27239366 -410.27239366 Force two-norm initial, final = 0.0903648 2.72082e-11 Force max component initial, final = 0.0803308 5.8933e-12 Final line search alpha, max atom move = 1 5.8933e-12 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1686 | 1.1686 | 1.1686 | 0.0 | 91.16 Neigh | 0.02373 | 0.02373 | 0.02373 | 0.0 | 1.85 Comm | 0.033237 | 0.033237 | 0.033237 | 0.0 | 2.59 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.0006187 | 0.0006187 | 0.0006187 | 0.0 | 0.05 Other | | 0.05561 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 184867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184867 -410.27626 -410.27626 -34.662566 -18.092866 -26.000037 -59.894795 -410.27626 0 184900 -410.27629 -410.27629 -2.5021816 1.8033381 -9.9562071 0.64632421 -410.27629 0 185000 -410.27629 -410.27629 -1.7560177 -2.090005 -2.4862235 -0.69182469 -410.27629 0 185100 -410.27629 -410.27629 -1.5115522 -1.0487557 -2.3154155 -1.1704854 -410.27629 0 185200 -410.27629 -410.27629 -0.42293886 -0.62579266 -0.22505376 -0.41797016 -410.27629 0 185300 -410.27629 -410.27629 -0.09778659 -0.34647608 0.23284526 -0.17972895 -410.27629 0 185400 -410.27629 -410.27629 -0.017359578 -0.020525211 -0.0087067233 -0.022846798 -410.27629 0 185500 -410.27629 -410.27629 -0.0016096187 -0.001788046 -0.0011243448 -0.0019164654 -410.27629 0 185600 -410.27629 -410.27629 -9.5340685e-07 0.00017437405 -0.00021086341 3.3629144e-05 -410.27629 0 185700 -410.27629 -410.27629 -3.0103444e-08 4.3078994e-10 -4.9599157e-08 -4.1141966e-08 -410.27629 0 185783 -410.27629 -410.27629 1.3658523e-09 2.3146093e-09 -3.3036668e-09 5.0866145e-09 -410.27629 0 Loop time of 1.36892 on 1 procs for 916 steps with 116 atoms 68.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.276257862 -410.276291852 -410.276291852 Force two-norm initial, final = 0.0625637 6.45519e-12 Force max component initial, final = 0.0512568 4.353e-12 Final line search alpha, max atom move = 1 4.353e-12 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1108 | 1.1108 | 1.1108 | 0.0 | 81.14 Neigh | 0.0076551 | 0.0076551 | 0.0076551 | 0.0 | 0.56 Comm | 0.053823 | 0.053823 | 0.053823 | 0.0 | 3.93 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00098181 | 0.00098181 | 0.00098181 | 0.0 | 0.07 Other | | 0.1955 | | | 14.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 185783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185783 -410.29167 -410.29167 -68.081733 51.459743 -77.782508 -177.92244 -410.29167 0 185800 -410.29182 -410.29182 -9.8983975 -21.791806 -52.800083 44.896697 -410.29182 0 185900 -410.29184 -410.29184 0.56472109 0.96275491 0.28711795 0.44429041 -410.29184 0 186000 -410.29184 -410.29184 0.3911792 -0.14320147 -0.36510597 1.6818451 -410.29184 0 186100 -410.29184 -410.29184 0.03397732 0.0091264741 0.028753351 0.064052134 -410.29184 0 186200 -410.29184 -410.29184 -0.00040761863 -0.00041765789 -0.00035697592 -0.00044822207 -410.29184 0 186300 -410.29184 -410.29184 -2.0642205e-08 -1.5253024e-08 2.0707063e-09 -4.8744296e-08 -410.29184 0 186397 -410.29184 -410.29184 1.8975139e-09 -1.7275313e-09 2.7687614e-10 7.1431969e-09 -410.29184 0 Loop time of 1.0437 on 1 procs for 614 steps with 116 atoms 64.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.291670383 -410.29184373 -410.29184373 Force two-norm initial, final = 0.179667 8.10346e-12 Force max component initial, final = 0.152258 6.11297e-12 Final line search alpha, max atom move = 1 6.11297e-12 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81516 | 0.81516 | 0.81516 | 0.0 | 78.10 Neigh | 0.022249 | 0.022249 | 0.022249 | 0.0 | 2.13 Comm | 0.018668 | 0.018668 | 0.018668 | 0.0 | 1.79 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00065446 | 0.00065446 | 0.00065446 | 0.0 | 0.06 Other | | 0.1868 | | | 17.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 186397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186397 -410.31723 -410.31723 -102.9856 108.73714 -133.45687 -284.23708 -410.31723 0 186400 -410.31729 -410.31729 77.152681 -104.31418 210.20704 125.56518 -410.31729 0 186500 -410.31767 -410.31767 -1.5998785 -2.9164724 0.055783727 -1.9389469 -410.31767 0 186600 -410.31767 -410.31767 0.30655548 0.24977183 0.33031013 0.33958447 -410.31767 0 186700 -410.31767 -410.31767 0.00069113243 0.02656293 -0.062427768 0.037938236 -410.31767 0 186800 -410.31767 -410.31767 -0.015508448 -0.0081748457 -0.023127802 -0.015222696 -410.31767 0 186900 -410.31767 -410.31767 -9.3766311e-06 -4.5125345e-05 -5.6543309e-05 7.3538761e-05 -410.31767 0 187000 -410.31767 -410.31767 3.3761084e-09 4.8141895e-08 6.7978572e-08 -1.0599214e-07 -410.31767 0 187100 -410.31767 -410.31767 -4.7304246e-09 -7.4205509e-09 -3.0404167e-09 -3.7303063e-09 -410.31767 0 187200 -410.31767 -410.31767 1.7506602e-09 -1.482914e-10 3.1419619e-09 2.25831e-09 -410.31767 0 187227 -410.31767 -410.31767 -7.2503559e-10 -2.5258825e-09 3.8553372e-10 -3.4758046e-11 -410.31767 0 Loop time of 1.66412 on 1 procs for 830 steps with 116 atoms 54.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.317228063 -410.317672204 -410.317672204 Force two-norm initial, final = 0.296067 3.29728e-12 Force max component initial, final = 0.243224 2.16103e-12 Final line search alpha, max atom move = 1 2.16103e-12 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.495 | 1.495 | 1.495 | 0.0 | 89.84 Neigh | 0.028954 | 0.028954 | 0.028954 | 0.0 | 1.74 Comm | 0.026134 | 0.026134 | 0.026134 | 0.0 | 1.57 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.01 Modify | 0.00088358 | 0.00088358 | 0.00088358 | 0.0 | 0.05 Other | | 0.1129 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 Neighbor list builds = 56 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 187227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187227 -410.35181 -410.35181 -116.74013 191.13074 -178.09296 -363.25816 -410.35181 0 187300 -410.35253 -410.35253 5.4022295 5.2151171 -7.2059428 18.197514 -410.35253 0 187400 -410.35254 -410.35254 2.0978429 3.4545295 2.1367319 0.70226724 -410.35254 0 187500 -410.35254 -410.35254 0.82055715 0.059082396 1.3932151 1.0093739 -410.35254 0 187600 -410.35254 -410.35254 -0.15819433 -0.22811576 -0.28235462 0.035887381 -410.35254 0 187700 -410.35254 -410.35254 0.016146789 0.0041904864 0.039864691 0.0043851904 -410.35254 0 187800 -410.35254 -410.35254 0.00041800457 0.00024434575 0.00080992703 0.00019974093 -410.35254 0 187900 -410.35254 -410.35254 4.8468719e-06 7.9202084e-06 8.4789994e-06 -1.8585919e-06 -410.35254 0 187937 -410.35254 -410.35254 -3.7814662e-06 -3.8793907e-06 -3.6309461e-06 -3.8340617e-06 -410.35254 0 Loop time of 1.02605 on 1 procs for 710 steps with 116 atoms 69.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.351812968 -410.352537806 -410.352537806 Force two-norm initial, final = 0.396894 6.4683e-09 Force max component initial, final = 0.310815 3.31848e-09 Final line search alpha, max atom move = 1 3.31848e-09 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84246 | 0.84246 | 0.84246 | 0.0 | 82.11 Neigh | 0.078282 | 0.078282 | 0.078282 | 0.0 | 7.63 Comm | 0.046147 | 0.046147 | 0.046147 | 0.0 | 4.50 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.01 Modify | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.06 Other | | 0.05842 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 72 Dangerous builds = 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 : 187937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187937 -410.39145 -410.39145 -116.48988 273.61188 -216.21532 -406.86619 -410.39145 0 188000 -410.39237 -410.39237 -3.2240908 -4.0416514 -1.1324082 -4.4982129 -410.39237 0 188100 -410.39239 -410.39239 -0.34727264 -0.28240423 0.10517132 -0.86458502 -410.39239 0 188200 -410.39239 -410.39239 -0.21849311 -0.40850632 -0.23434071 -0.012632307 -410.39239 0 188300 -410.39239 -410.39239 0.0010878576 0.016759783 -0.034227537 0.020731327 -410.39239 0 188400 -410.39239 -410.39239 4.5037567e-05 -0.00013656662 9.5379236e-05 0.00017630009 -410.39239 0 188495 -410.39239 -410.39239 -8.9473513e-08 1.2336243e-06 -1.153056e-06 -3.4898882e-07 -410.39239 0 Loop time of 0.811048 on 1 procs for 558 steps with 116 atoms 67.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.391452484 -410.392387973 -410.392387973 Force two-norm initial, final = 0.473363 1.70977e-09 Force max component initial, final = 0.348093 1.05508e-09 Final line search alpha, max atom move = 1 1.05508e-09 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72998 | 0.72998 | 0.72998 | 0.0 | 90.01 Neigh | 0.019366 | 0.019366 | 0.019366 | 0.0 | 2.39 Comm | 0.01544 | 0.01544 | 0.01544 | 0.0 | 1.90 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 0.07 Other | | 0.04561 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 188495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188495 -410.43222 -410.43222 -139.12682 299.54265 -254.87247 -462.05062 -410.43222 0 188500 -410.43291 -410.43291 -22.203268 346.91514 90.268721 -503.79367 -410.43291 0 188600 -410.43346 -410.43346 12.022279 24.170883 14.344142 -2.4481872 -410.43346 0 188700 -410.43347 -410.43347 1.598444 1.5608351 1.9081702 1.3263266 -410.43347 0 188800 -410.43347 -410.43347 0.30959024 -0.39779388 0.065759255 1.2608054 -410.43347 0 188900 -410.43347 -410.43347 0.44000042 0.47066812 0.59895986 0.2503733 -410.43347 0 189000 -410.43347 -410.43347 0.042409238 -0.022104158 0.01328996 0.13604191 -410.43347 0 189100 -410.43347 -410.43347 0.00014951713 -0.00013820219 -0.00081453541 0.001401289 -410.43347 0 189200 -410.43347 -410.43347 -1.006612e-07 -9.6978099e-10 -1.3209061e-07 -1.689232e-07 -410.43347 0 189300 -410.43347 -410.43347 8.1285612e-09 2.5075595e-08 -3.410578e-08 3.3415869e-08 -410.43347 0 189322 -410.43347 -410.43347 6.2127096e-12 1.0696331e-08 -3.2966449e-09 -7.3810479e-09 -410.43347 0 Loop time of 0.924026 on 1 procs for 827 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.432220307 -410.433469033 -410.433469033 Force two-norm initial, final = 0.533935 1.38571e-11 Force max component initial, final = 0.395268 9.14664e-12 Final line search alpha, max atom move = 1 9.14664e-12 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77198 | 0.77198 | 0.77198 | 0.0 | 83.55 Neigh | 0.044416 | 0.044416 | 0.044416 | 0.0 | 4.81 Comm | 0.023734 | 0.023734 | 0.023734 | 0.0 | 2.57 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00078273 | 0.00078273 | 0.00078273 | 0.0 | 0.08 Other | | 0.08295 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 68 Dangerous builds = 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 : 189322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189322 -410.47073 -410.47073 -99.293872 347.0757 -277.19367 -367.76365 -410.47073 0 189400 -410.47169 -410.47169 1.305715 3.4173182 3.4428224 -2.9429956 -410.47169 0 189500 -410.4717 -410.4717 -1.4090774 -0.2054978 -1.8571216 -2.1646127 -410.4717 0 189600 -410.4717 -410.4717 0.017939943 -0.0225226 0.085318423 -0.0089759922 -410.4717 0 189700 -410.4717 -410.4717 0.0013906093 0.011426138 0.0066940078 -0.013948318 -410.4717 0 189800 -410.4717 -410.4717 2.1914314e-05 5.8641838e-05 5.4670345e-06 1.634069e-06 -410.4717 0 189820 -410.4717 -410.4717 -0.00030038887 -0.0014690435 0.0009833808 -0.00041550393 -410.4717 0 Loop time of 1.02171 on 1 procs for 498 steps with 116 atoms 53.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.470734655 -410.471702777 -410.471702777 Force two-norm initial, final = 0.505928 1.56419e-06 Force max component initial, final = 0.314566 1.25605e-06 Final line search alpha, max atom move = 1 1.25605e-06 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8766 | 0.8766 | 0.8766 | 0.0 | 85.80 Neigh | 0.024946 | 0.024946 | 0.024946 | 0.0 | 2.44 Comm | 0.016032 | 0.016032 | 0.016032 | 0.0 | 1.57 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.0005393 | 0.0005393 | 0.0005393 | 0.0 | 0.05 Other | | 0.1035 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 52 Dangerous builds = 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 : 189820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189820 -410.50031 -410.50031 -39.698865 374.36774 -290.9945 -202.46983 -410.50031 0 189900 -410.50074 -410.50074 2.1444667 -2.2830325 3.9931712 4.7232615 -410.50074 0 190000 -410.50074 -410.50074 1.9346365 -0.32753661 2.181034 3.9504122 -410.50074 0 190100 -410.50075 -410.50075 1.9343953 0.71545197 3.724765 1.3629687 -410.50075 0 190200 -410.50075 -410.50075 -4.3855314 0.059911305 -4.6437952 -8.5727102 -410.50075 0 190300 -410.50075 -410.50075 0.0050560452 -0.038870355 0.16238083 -0.10834234 -410.50075 0 190378 -410.50075 -410.50075 -0.071041575 -0.04858849 -0.098267634 -0.066268601 -410.50075 0 Loop time of 0.651813 on 1 procs for 558 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.500312422 -410.500748192 -410.500748192 Force two-norm initial, final = 0.447975 0.00011182 Force max component initial, final = 0.320188 8.40635e-05 Final line search alpha, max atom move = 1 8.40635e-05 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55965 | 0.55965 | 0.55965 | 0.0 | 85.86 Neigh | 0.011976 | 0.011976 | 0.011976 | 0.0 | 1.84 Comm | 0.031524 | 0.031524 | 0.031524 | 0.0 | 4.84 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.01 Modify | 0.00054908 | 0.00054908 | 0.00054908 | 0.0 | 0.08 Other | | 0.04803 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 190378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190378 -410.51354 -410.51354 -83.132959 303.28548 -317.1688 -235.51556 -410.51354 0 190400 -410.51377 -410.51377 -5.2025675 -10.772602 3.2153448 -8.0504457 -410.51377 0 190500 -410.5138 -410.5138 3.1734429 1.5407722 4.4326596 3.5468968 -410.5138 0 190600 -410.5138 -410.5138 0.83304498 0.96522531 0.67759883 0.85631081 -410.5138 0 190700 -410.5138 -410.5138 0.581165 0.34031159 -0.096558086 1.4997415 -410.5138 0 190800 -410.5138 -410.5138 0.01121976 0.084328106 -0.057661068 0.0069922423 -410.5138 0 190900 -410.5138 -410.5138 0.00029955605 0.001083575 0.00035207625 -0.00053698314 -410.5138 0 191000 -410.5138 -410.5138 3.8128916e-05 0.00013111093 -3.7641353e-05 2.0917168e-05 -410.5138 0 191100 -410.5138 -410.5138 -8.9879066e-08 2.4592318e-06 -2.4798025e-06 -2.4906646e-07 -410.5138 0 191191 -410.5138 -410.5138 2.3794889e-09 1.1870256e-08 8.3048264e-09 -1.3036616e-08 -410.5138 0 Loop time of 1.61742 on 1 procs for 813 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.513539398 -410.513802397 -410.513802397 Force two-norm initial, final = 0.428552 2.28338e-11 Force max component initial, final = 0.271258 1.11501e-11 Final line search alpha, max atom move = 1 1.11501e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3293 | 1.3293 | 1.3293 | 0.0 | 82.19 Neigh | 0.043427 | 0.043427 | 0.043427 | 0.0 | 2.68 Comm | 0.046503 | 0.046503 | 0.046503 | 0.0 | 2.88 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00078726 | 0.00078726 | 0.00078726 | 0.0 | 0.05 Other | | 0.1973 | | | 12.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 191191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191191 -410.50513 -410.50513 1.748493 273.61365 -298.6318 30.263623 -410.50513 0 191200 -410.50528 -410.50528 49.928104 136.52915 68.180839 -54.925674 -410.50528 0 191300 -410.50535 -410.50535 -26.682874 -29.826649 -33.773445 -16.448528 -410.50535 0 191400 -410.50535 -410.50535 -0.31641168 -1.026595 -0.17840086 0.25576082 -410.50535 0 191500 -410.50535 -410.50535 -0.0040807637 -0.0017451195 -0.011625523 0.0011283512 -410.50535 0 191542 -410.50535 -410.50535 -0.01711623 -0.026511863 -0.010160774 -0.014676052 -410.50535 0 Loop time of 0.697565 on 1 procs for 351 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.505126995 -410.505349841 -410.505349841 Force two-norm initial, final = 0.349682 2.82879e-05 Force max component initial, final = 0.255389 2.26678e-05 Final line search alpha, max atom move = 1 2.26678e-05 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60577 | 0.60577 | 0.60577 | 0.0 | 86.84 Neigh | 0.027536 | 0.027536 | 0.027536 | 0.0 | 3.95 Comm | 0.022242 | 0.022242 | 0.022242 | 0.0 | 3.19 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 0.05 Other | | 0.04161 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 191542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191542 -410.47235 -410.47235 117.66216 227.98819 -256.3852 381.38348 -410.47235 0 191600 -410.47312 -410.47312 16.212173 19.667381 -8.3993231 37.368461 -410.47312 0 191700 -410.47314 -410.47314 -1.0288285 -3.7581894 2.1276981 -1.4559941 -410.47314 0 191800 -410.47314 -410.47314 -0.01617417 -0.0073254195 -0.008869168 -0.032327923 -410.47314 0 191900 -410.47314 -410.47314 7.2955545e-05 -7.2205153e-06 5.7405141e-05 0.00016868201 -410.47314 0 192000 -410.47314 -410.47314 1.4319451e-07 2.6873432e-07 5.6483881e-07 -4.039896e-07 -410.47314 0 192100 -410.47314 -410.47314 1.4923939e-08 -1.9909227e-09 5.6160274e-08 -9.3975339e-09 -410.47314 0 192200 -410.47314 -410.47314 3.7777217e-08 2.019292e-08 8.2275975e-08 1.0862755e-08 -410.47314 0 192222 -410.47314 -410.47314 5.0087878e-09 5.5951956e-09 7.3244623e-09 2.1067055e-09 -410.47314 0 Loop time of 1.41856 on 1 procs for 680 steps with 116 atoms 52.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.472351381 -410.473143655 -410.473143655 Force two-norm initial, final = 0.451048 1.05623e-11 Force max component initial, final = 0.326161 6.26604e-12 Final line search alpha, max atom move = 1 6.26604e-12 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.225 | 1.225 | 1.225 | 0.0 | 86.36 Neigh | 0.02092 | 0.02092 | 0.02092 | 0.0 | 1.47 Comm | 0.021169 | 0.021169 | 0.021169 | 0.0 | 1.49 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00078011 | 0.00078011 | 0.00078011 | 0.0 | 0.05 Other | | 0.1505 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 192222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192222 -410.41521 -410.41521 181.94885 135.05746 -216.85112 627.6402 -410.41521 0 192300 -410.41717 -410.41717 -2.8514571 0.60190849 -4.5661211 -4.5901587 -410.41717 0 192400 -410.41718 -410.41718 -1.3279651 -0.62050656 -1.7969341 -1.5664548 -410.41718 0 192500 -410.41718 -410.41718 0.55423368 0.73896759 0.20276214 0.7209713 -410.41718 0 192600 -410.41718 -410.41718 -0.097582724 -0.050562413 -0.077533404 -0.16465236 -410.41718 0 192680 -410.41718 -410.41718 0.079582196 0.0068264663 0.15330561 0.078614506 -410.41718 0 Loop time of 0.51281 on 1 procs for 458 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.415206694 -410.417182147 -410.417182147 Force two-norm initial, final = 0.606053 0.000147896 Force max component initial, final = 0.536818 0.000131163 Final line search alpha, max atom move = 1 0.000131163 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42806 | 0.42806 | 0.42806 | 0.0 | 83.47 Neigh | 0.025155 | 0.025155 | 0.025155 | 0.0 | 4.91 Comm | 0.014853 | 0.014853 | 0.014853 | 0.0 | 2.90 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00047517 | 0.00047517 | 0.00047517 | 0.0 | 0.09 Other | | 0.04415 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 52 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 192680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192680 -410.33669 -410.33669 240.23039 35.196133 -164.50577 850.00081 -410.33669 0 192700 -410.33989 -410.33989 123.51183 118.23551 144.52684 107.77315 -410.33989 0 192800 -410.34025 -410.34025 8.3145065 5.9902249 7.5180882 11.435206 -410.34025 0 192900 -410.34026 -410.34026 0.23447425 0.15024216 0.94819637 -0.39501579 -410.34026 0 193000 -410.34026 -410.34026 0.20798678 0.11595892 0.078759773 0.42924165 -410.34026 0 193100 -410.34026 -410.34026 1.4799372e-05 -0.00083703007 0.0021407557 -0.0012593275 -410.34026 0 193200 -410.34026 -410.34026 -7.1359595e-06 1.1781599e-05 -3.7930334e-05 4.7408566e-06 -410.34026 0 193300 -410.34026 -410.34026 4.0101593e-07 5.7317127e-07 4.6359201e-07 1.662845e-07 -410.34026 0 193368 -410.34026 -410.34026 -1.6398435e-09 4.1500638e-10 5.9844401e-09 -1.1318977e-08 -410.34026 0 Loop time of 1.06271 on 1 procs for 688 steps with 116 atoms 73.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.336690234 -410.340259152 -410.340259152 Force two-norm initial, final = 0.779841 1.21825e-11 Force max component initial, final = 0.727103 9.68036e-12 Final line search alpha, max atom move = 1 9.68036e-12 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90331 | 0.90331 | 0.90331 | 0.0 | 85.00 Neigh | 0.033609 | 0.033609 | 0.033609 | 0.0 | 3.16 Comm | 0.023546 | 0.023546 | 0.023546 | 0.0 | 2.22 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00075293 | 0.00075293 | 0.00075293 | 0.0 | 0.07 Other | | 0.1013 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 193368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193368 -410.24375 -410.24375 317.08005 -11.601683 -92.465823 1055.3077 -410.24375 0 193400 -410.24866 -410.24866 -117.65178 -101.7943 10.509976 -261.67101 -410.24866 0 193500 -410.24903 -410.24903 -0.23601427 0.51660817 1.3228061 -2.5474571 -410.24903 0 193600 -410.24903 -410.24903 0.32318454 1.0975095 -1.1177616 0.98980579 -410.24903 0 193700 -410.24903 -410.24903 0.11966867 0.088636884 0.17665412 0.093715019 -410.24903 0 193800 -410.24903 -410.24903 -0.11091183 -0.070317553 -0.097854 -0.16456394 -410.24903 0 193900 -410.24903 -410.24903 -0.0014017632 -0.00093350074 -0.0021374859 -0.0011343031 -410.24903 0 194000 -410.24903 -410.24903 -1.3469839e-05 -1.3342853e-05 -3.0005729e-05 2.9390649e-06 -410.24903 0 194100 -410.24903 -410.24903 1.7648596e-07 1.0318636e-06 -7.3549925e-07 2.3309358e-07 -410.24903 0 194125 -410.24903 -410.24903 -3.1751296e-09 -9.5450111e-08 1.1511347e-07 -2.9188746e-08 -410.24903 0 Loop time of 1.64788 on 1 procs for 757 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.243748987 -410.249029888 -410.249029888 Force two-norm initial, final = 0.953513 1.67937e-10 Force max component initial, final = 0.902898 9.852e-11 Final line search alpha, max atom move = 1 9.852e-11 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3825 | 1.3825 | 1.3825 | 0.0 | 83.89 Neigh | 0.056908 | 0.056908 | 0.056908 | 0.0 | 3.45 Comm | 0.033085 | 0.033085 | 0.033085 | 0.0 | 2.01 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00081038 | 0.00081038 | 0.00081038 | 0.0 | 0.05 Other | | 0.1744 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 194125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194125 -410.14462 -410.14462 324.26997 -113.30907 -72.214417 1158.3334 -410.14462 0 194200 -410.15068 -410.15068 -6.5654543 -8.1603779 -3.706527 -7.8294578 -410.15068 0 194300 -410.15074 -410.15074 -0.49985778 1.2962777 -1.6916021 -1.104249 -410.15074 0 194400 -410.15074 -410.15074 1.503595 1.6364326 1.5699579 1.3043946 -410.15074 0 194500 -410.15074 -410.15074 -0.0013537385 -0.092236569 0.064771688 0.023403666 -410.15074 0 194600 -410.15074 -410.15074 1.9510699e-05 0.00075022643 -0.0002681208 -0.00042357353 -410.15074 0 194700 -410.15074 -410.15074 -2.1361224e-05 -0.00030900367 -5.8447781e-06 0.00025076478 -410.15074 0 194800 -410.15074 -410.15074 1.3946741e-07 3.8150896e-07 2.8049289e-07 -2.4359962e-07 -410.15074 0 194900 -410.15074 -410.15074 2.8241351e-09 6.1743703e-08 2.0468548e-08 -7.3739845e-08 -410.15074 0 195000 -410.15074 -410.15074 -8.263413e-10 1.4047736e-09 -1.1517373e-08 7.6335752e-09 -410.15074 0 195033 -410.15074 -410.15074 -5.8286021e-09 -7.4282093e-09 -2.6034495e-09 -7.4541474e-09 -410.15074 0 Loop time of 1.96164 on 1 procs for 908 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.14462392 -410.150744303 -410.150744303 Force two-norm initial, final = 1.04787 9.75894e-12 Force max component initial, final = 0.991307 6.37778e-12 Final line search alpha, max atom move = 1 6.37778e-12 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.709 | 1.709 | 1.709 | 0.0 | 87.12 Neigh | 0.054551 | 0.054551 | 0.054551 | 0.0 | 2.78 Comm | 0.036213 | 0.036213 | 0.036213 | 0.0 | 1.85 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00098205 | 0.00098205 | 0.00098205 | 0.0 | 0.05 Other | | 0.1607 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 195033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195033 -410.04427 -410.04427 328.92778 -166.68595 -44.17326 1197.6426 -410.04427 0 195100 -410.05064 -410.05064 -27.913902 -19.762721 -47.028161 -16.950823 -410.05064 0 195200 -410.05078 -410.05078 -1.2749201 -1.6758753 -1.6610145 -0.48787045 -410.05078 0 195300 -410.05079 -410.05079 0.046140654 0.094956793 0.046754736 -0.0032895653 -410.05079 0 195400 -410.05079 -410.05079 -0.00031332174 -0.0014254554 -0.0011351961 0.0016206863 -410.05079 0 195500 -410.05079 -410.05079 1.552116e-08 -1.1831023e-05 -8.6953583e-06 2.0572945e-05 -410.05079 0 195600 -410.05079 -410.05079 -9.438355e-09 -2.1977417e-09 -1.079413e-08 -1.5323193e-08 -410.05079 0 195700 -410.05079 -410.05079 -8.4062041e-10 4.0050904e-09 -1.9050907e-09 -4.6218608e-09 -410.05079 0 195718 -410.05079 -410.05079 4.0670077e-10 -3.9070099e-10 4.1763583e-10 1.1931675e-09 -410.05079 0 Loop time of 1.4696 on 1 procs for 685 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.044274713 -410.05078622 -410.05078622 Force two-norm initial, final = 1.08579 1.87633e-12 Force max component initial, final = 1.02523 1.02117e-12 Final line search alpha, max atom move = 1 1.02117e-12 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2118 | 1.2118 | 1.2118 | 0.0 | 82.45 Neigh | 0.085853 | 0.085853 | 0.085853 | 0.0 | 5.84 Comm | 0.060652 | 0.060652 | 0.060652 | 0.0 | 4.13 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.01 Modify | 0.010557 | 0.010557 | 0.010557 | 0.0 | 0.72 Other | | 0.1006 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 195718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195718 -409.94889 -409.94889 339.73852 -162.40331 -6.0856814 1187.7045 -409.94889 0 195800 -409.95524 -409.95524 -4.471351 -7.6812852 -6.4833029 0.750535 -409.95524 0 195900 -409.95536 -409.95536 1.8065934 1.932849 1.7611892 1.725742 -409.95536 0 196000 -409.95536 -409.95536 -0.54202892 -0.82748467 -0.97581434 0.17721226 -409.95536 0 196100 -409.95536 -409.95536 -0.20925284 -0.46641404 0.0072984987 -0.16864296 -409.95536 0 196200 -409.95536 -409.95536 -0.056197326 0.04369779 -0.1649588 -0.047330973 -409.95536 0 196300 -409.95536 -409.95536 -0.039784695 -0.012277224 -0.010917597 -0.096159262 -409.95536 0 196400 -409.95536 -409.95536 -0.098975221 -0.084098151 -0.075933878 -0.13689363 -409.95536 0 196500 -409.95536 -409.95536 -0.00012302379 -6.2593921e-06 2.1496371e-05 -0.00038430833 -409.95536 0 196600 -409.95536 -409.95536 2.0853289e-07 4.7392446e-08 4.7655463e-07 1.0165161e-07 -409.95536 0 196700 -409.95536 -409.95536 1.7839409e-10 -8.4146448e-10 1.3090872e-09 6.7559569e-11 -409.95536 0 196766 -409.95536 -409.95536 1.1539e-09 1.1090732e-09 8.4747083e-10 1.5051561e-09 -409.95536 0 Loop time of 2.33157 on 1 procs for 1048 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.948892792 -409.955357893 -409.955357893 Force two-norm initial, final = 1.07448 2.35047e-12 Force max component initial, final = 1.01706 1.28866e-12 Final line search alpha, max atom move = 1 1.28866e-12 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.923 | 1.923 | 1.923 | 0.0 | 82.48 Neigh | 0.067038 | 0.067038 | 0.067038 | 0.0 | 2.88 Comm | 0.11537 | 0.11537 | 0.11537 | 0.0 | 4.95 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.01 Modify | 0.0011392 | 0.0011392 | 0.0011392 | 0.0 | 0.05 Other | | 0.2248 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 94 Dangerous builds = 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 : 196766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196766 -409.86356 -409.86356 337.51243 -153.33341 52.231616 1113.6391 -409.86356 0 196800 -409.8686 -409.8686 -107.04648 -221.77724 -1.4014909 -97.960714 -409.8686 0 196900 -409.86891 -409.86891 2.2773285 8.2078099 0.94087548 -2.3167 -409.86891 0 197000 -409.86891 -409.86891 0.40634669 0.70503397 0.38451151 0.12949458 -409.86891 0 197100 -409.86891 -409.86891 0.35364142 0.15091682 0.58215923 0.3278482 -409.86891 0 197200 -409.86891 -409.86891 -0.10144922 -0.39404383 -0.067481708 0.15717786 -409.86891 0 197300 -409.86891 -409.86891 -0.045515803 -0.045438654 -0.021645678 -0.069463077 -409.86891 0 197400 -409.86891 -409.86891 -0.0095249331 -0.027564343 -0.0049273882 0.0039169316 -409.86891 0 197500 -409.86891 -409.86891 -6.1147145e-06 -2.2354643e-06 2.2968161e-06 -1.8405495e-05 -409.86891 0 197512 -409.86891 -409.86891 5.375709e-05 0.00029118445 -0.0004722214 0.00034230823 -409.86891 0 Loop time of 1.62181 on 1 procs for 746 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.863563037 -409.868911988 -409.868911988 Force two-norm initial, final = 1.00834 5.72641e-07 Force max component initial, final = 0.953971 4.0462e-07 Final line search alpha, max atom move = 1 4.0462e-07 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4147 | 1.4147 | 1.4147 | 0.0 | 87.23 Neigh | 0.032692 | 0.032692 | 0.032692 | 0.0 | 2.02 Comm | 0.034244 | 0.034244 | 0.034244 | 0.0 | 2.11 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00081182 | 0.00081182 | 0.00081182 | 0.0 | 0.05 Other | | 0.1392 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 197512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197512 -409.78861 -409.78861 275.51251 -182.64267 25.085165 984.09503 -409.78861 0 197600 -409.79271 -409.79271 8.2757891 4.5862904 19.536211 0.70486606 -409.79271 0 197700 -409.79272 -409.79272 2.0223991 1.3973143 3.0072045 1.6626785 -409.79272 0 197800 -409.79272 -409.79272 -0.074930895 -0.043634687 0.0097673943 -0.19092539 -409.79272 0 197900 -409.79272 -409.79272 -0.25560337 -0.29117774 -0.38631848 -0.08931389 -409.79272 0 198000 -409.79272 -409.79272 -0.00038618203 -0.00033553811 -0.0005099348 -0.00031307317 -409.79272 0 198100 -409.79272 -409.79272 -4.4627377e-05 -5.690897e-05 3.1310457e-05 -0.00010828362 -409.79272 0 198133 -409.79272 -409.79272 5.944452e-07 4.241231e-06 -4.0324363e-06 1.5745409e-06 -409.79272 0 Loop time of 1.37478 on 1 procs for 621 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.788605698 -409.792717814 -409.792717814 Force two-norm initial, final = 0.895746 6.56491e-09 Force max component initial, final = 0.843276 3.63595e-09 Final line search alpha, max atom move = 1 3.63595e-09 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1686 | 1.1686 | 1.1686 | 0.0 | 85.01 Neigh | 0.084479 | 0.084479 | 0.084479 | 0.0 | 6.14 Comm | 0.019982 | 0.019982 | 0.019982 | 0.0 | 1.45 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00067019 | 0.00067019 | 0.00067019 | 0.0 | 0.05 Other | | 0.1009 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19530 ave 19530 max 19530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19530 Ave neighs/atom = 168.362 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 : 198133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198133 -409.72447 -409.72447 228.57865 -163.98786 10.623731 839.10007 -409.72447 0 198200 -409.72738 -409.72738 -31.538677 -50.925231 -3.7256041 -39.965197 -409.72738 0 198300 -409.72744 -409.72744 0.57065017 -0.87298921 2.5360224 0.048917288 -409.72744 0 198400 -409.72744 -409.72744 -0.28933712 0.47215354 0.7992224 -2.1393873 -409.72744 0 198500 -409.72744 -409.72744 -0.0073408944 0.053193183 -0.09916877 0.023952904 -409.72744 0 198600 -409.72744 -409.72744 0.00016135997 0.0027863374 0.00042418641 -0.0027264439 -409.72744 0 198700 -409.72744 -409.72744 -0.00015332647 0.00052267994 -8.2702058e-05 -0.00089995727 -409.72744 0 198757 -409.72744 -409.72744 -1.1130814e-05 -1.4565877e-05 -1.2414003e-05 -6.4125628e-06 -409.72744 0 Loop time of 1.38253 on 1 procs for 624 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.724465579 -409.727440521 -409.727440521 Force two-norm initial, final = 0.764444 2.47677e-08 Force max component initial, final = 0.719227 1.24897e-08 Final line search alpha, max atom move = 1 1.24897e-08 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1902 | 1.1902 | 1.1902 | 0.0 | 86.09 Neigh | 0.036959 | 0.036959 | 0.036959 | 0.0 | 2.67 Comm | 0.01971 | 0.01971 | 0.01971 | 0.0 | 1.43 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Modify | 0.00068665 | 0.00068665 | 0.00068665 | 0.0 | 0.05 Other | | 0.1348 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19524 ave 19524 max 19524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19524 Ave neighs/atom = 168.31 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 : 198757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198757 -409.67208 -409.67208 175.87147 -143.65707 -5.0400753 676.31154 -409.67208 0 198800 -409.67397 -409.67397 -6.0212901 4.5854123 -4.8190603 -17.830222 -409.67397 0 198900 -409.67403 -409.67403 -5.8528956 -7.033189 -8.8635968 -1.6619011 -409.67403 0 199000 -409.67404 -409.67404 -2.4575269 -3.4662446 -1.8890524 -2.0172837 -409.67404 0 199100 -409.67404 -409.67404 -0.7079159 -0.93027812 0.087488737 -1.2809583 -409.67404 0 199200 -409.67404 -409.67404 -0.010971676 0.15527095 -0.23207767 0.043891698 -409.67404 0 199300 -409.67404 -409.67404 -0.020295518 -0.032435641 -0.010480546 -0.017970366 -409.67404 0 199400 -409.67404 -409.67404 -0.00063510651 0.0037087545 0.00046310757 -0.0060771816 -409.67404 0 199500 -409.67404 -409.67404 -0.00017594161 -0.00024566567 -0.0001016993 -0.00018045987 -409.67404 0 199600 -409.67404 -409.67404 -1.194102e-09 -8.3288417e-09 -6.4787351e-10 5.3944091e-09 -409.67404 0 199700 -409.67404 -409.67404 4.6581822e-09 4.1917391e-09 4.4616564e-09 5.3211511e-09 -409.67404 0 199748 -409.67404 -409.67404 -1.2127471e-09 -2.585065e-09 -2.38808e-10 -8.143683e-10 -409.67404 0 Loop time of 2.13432 on 1 procs for 991 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.672080225 -409.674038163 -409.674038163 Force two-norm initial, final = 0.617814 2.76164e-12 Force max component initial, final = 0.579831 2.21695e-12 Final line search alpha, max atom move = 1 2.21695e-12 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8528 | 1.8528 | 1.8528 | 0.0 | 86.81 Neigh | 0.058867 | 0.058867 | 0.058867 | 0.0 | 2.76 Comm | 0.042552 | 0.042552 | 0.042552 | 0.0 | 1.99 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.01 Modify | 0.0010507 | 0.0010507 | 0.0010507 | 0.0 | 0.05 Other | | 0.1788 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19546 ave 19546 max 19546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19546 Ave neighs/atom = 168.5 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 : 199748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199748 -409.63255 -409.63255 101.34622 -132.5003 -53.766938 490.30588 -409.63255 0 199800 -409.63355 -409.63355 5.357801 37.388672 -23.674993 2.3597241 -409.63355 0 199900 -409.63357 -409.63357 -0.68027496 -1.6215537 1.1415422 -1.5608133 -409.63357 0 200000 -409.63357 -409.63357 -0.91475016 -0.35940076 -0.62694228 -1.7579074 -409.63357 0 200100 -409.63357 -409.63357 -0.18165823 -0.66402595 0.29082008 -0.1717688 -409.63357 0 200200 -409.63357 -409.63357 0.010009535 0.0066420974 0.01290445 0.010482056 -409.63357 0 200295 -409.63357 -409.63357 0.0019424597 0.0020472595 0.0019063284 0.0018737911 -409.63357 0 Loop time of 1.21588 on 1 procs for 547 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.632548848 -409.633574549 -409.633574549 Force two-norm initial, final = 0.455511 2.88877e-06 Force max component initial, final = 0.420443 1.7559e-06 Final line search alpha, max atom move = 1 1.7559e-06 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0021 | 1.0021 | 1.0021 | 0.0 | 82.42 Neigh | 0.074995 | 0.074995 | 0.074995 | 0.0 | 6.17 Comm | 0.031673 | 0.031673 | 0.031673 | 0.0 | 2.60 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00062656 | 0.00062656 | 0.00062656 | 0.0 | 0.05 Other | | 0.1064 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19546 ave 19546 max 19546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19546 Ave neighs/atom = 168.5 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 200295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200295 -409.60567 -409.60567 99.74386 -60.553778 7.3111384 352.47422 -409.60567 0 200300 -409.60603 -409.60603 -185.70875 -119.28158 -189.18137 -248.66331 -409.60603 0 200400 -409.60621 -409.60621 0.74172081 0.43045297 0.82150029 0.97320918 -409.60621 0 200500 -409.60621 -409.60621 -0.80721582 -1.4909416 -0.089228828 -0.84147701 -409.60621 0 200600 -409.60621 -409.60621 -0.04533524 -0.2269408 0.028224449 0.062710631 -409.60621 0 200700 -409.60621 -409.60621 -0.058106124 -0.070702568 -0.039717434 -0.06389837 -409.60621 0 200790 -409.60621 -409.60621 -0.0027900458 -0.019909866 0.013108307 -0.0015685786 -409.60621 0 Loop time of 1.08124 on 1 procs for 495 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.605671965 -409.606209307 -409.606209307 Force two-norm initial, final = 0.31973 2.45659e-05 Force max component initial, final = 0.302287 1.70776e-05 Final line search alpha, max atom move = 1 1.70776e-05 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94714 | 0.94714 | 0.94714 | 0.0 | 87.60 Neigh | 0.033754 | 0.033754 | 0.033754 | 0.0 | 3.12 Comm | 0.040082 | 0.040082 | 0.040082 | 0.0 | 3.71 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00052977 | 0.00052977 | 0.00052977 | 0.0 | 0.05 Other | | 0.0596 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19554 ave 19554 max 19554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19554 Ave neighs/atom = 168.569 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 200790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200790 -409.59219 -409.59219 92.507777 69.12383 1.693107 206.70639 -409.59219 0 200800 -409.59235 -409.59235 -54.450995 -21.96586 -114.2968 -27.09033 -409.59235 0 200900 -409.59239 -409.59239 -0.40115876 -1.7383588 1.3196415 -0.78475899 -409.59239 0 201000 -409.59239 -409.59239 0.035899413 0.00096576219 0.047822333 0.058910143 -409.59239 0 201100 -409.59239 -409.59239 0.010512908 0.0060754409 0.0047429278 0.020720356 -409.59239 0 201200 -409.59239 -409.59239 -1.6918798e-07 -1.7674292e-06 -1.6690716e-06 2.9289369e-06 -409.59239 0 201300 -409.59239 -409.59239 3.3214241e-09 3.4769522e-09 4.0380094e-09 2.4493106e-09 -409.59239 0 201328 -409.59239 -409.59239 -1.5095174e-09 -4.1682915e-10 6.8610959e-10 -4.7978327e-09 -409.59239 0 Loop time of 1.19154 on 1 procs for 538 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.592191338 -409.592386407 -409.592386407 Force two-norm initial, final = 0.19449 5.33815e-12 Force max component initial, final = 0.177294 4.11523e-12 Final line search alpha, max atom move = 1 4.11523e-12 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.028 | 1.028 | 1.028 | 0.0 | 86.27 Neigh | 0.023727 | 0.023727 | 0.023727 | 0.0 | 1.99 Comm | 0.029977 | 0.029977 | 0.029977 | 0.0 | 2.52 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00058007 | 0.00058007 | 0.00058007 | 0.0 | 0.05 Other | | 0.1091 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 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 : 201328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201328 -409.59212 -409.59212 1.5492909 2.2779563 -2.1825014 4.5524177 -409.59212 0 201400 -409.59213 -409.59213 1.9010432 2.7512053 0.65388825 2.2980361 -409.59213 0 201500 -409.59213 -409.59213 -0.36031669 -0.39084447 -0.23477259 -0.45533302 -409.59213 0 201600 -409.59213 -409.59213 -0.3850981 -0.020897058 -0.46616354 -0.6682337 -409.59213 0 201700 -409.59213 -409.59213 0.015415376 0.18934909 0.17677556 -0.31987852 -409.59213 0 201800 -409.59213 -409.59213 -0.0013816239 -0.00021308659 0.00065749911 -0.0045892842 -409.59213 0 201900 -409.59213 -409.59213 -1.8849743e-05 -3.7912699e-06 -4.4102238e-05 -8.6557202e-06 -409.59213 0 202000 -409.59213 -409.59213 -1.3132296e-08 -4.6365497e-08 -7.5627784e-08 8.2596391e-08 -409.59213 0 202100 -409.59213 -409.59213 -8.8356312e-09 -1.2062836e-08 -8.8435736e-09 -5.6004839e-09 -409.59213 0 202196 -409.59213 -409.59213 6.1552549e-10 8.3848426e-10 1.1876965e-09 -1.7960427e-10 -409.59213 0 Loop time of 1.77707 on 1 procs for 868 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.592120047 -409.592129033 -409.592129033 Force two-norm initial, final = 0.0124168 1.79771e-12 Force max component initial, final = 0.00442326 1.01879e-12 Final line search alpha, max atom move = 1 1.01879e-12 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6241 | 1.6241 | 1.6241 | 0.0 | 91.39 Neigh | 0.0010231 | 0.0010231 | 0.0010231 | 0.0 | 0.06 Comm | 0.02412 | 0.02412 | 0.02412 | 0.0 | 1.36 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.000911 | 0.000911 | 0.000911 | 0.0 | 0.05 Other | | 0.1268 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 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 : 202196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202196 -409.60513 -409.60513 -92.46221 -73.093764 -5.8932932 -198.39957 -409.60513 0 202200 -409.60519 -409.60519 -168.22894 -31.753016 -353.25609 -119.67771 -409.60519 0 202300 -409.60531 -409.60531 -1.5877419 1.8997341 -6.6498295 -0.013130194 -409.60531 0 202400 -409.60531 -409.60531 -0.10491116 0.45339755 -0.65721952 -0.11091151 -409.60531 0 202500 -409.60531 -409.60531 -1.1439073 -1.1042447 -0.94268036 -1.384797 -409.60531 0 202600 -409.60531 -409.60531 0.054098997 0.058097783 0.050180527 0.054018681 -409.60531 0 202700 -409.60531 -409.60531 -0.0056674033 -0.0022727079 -0.0079285856 -0.0068009165 -409.60531 0 202800 -409.60531 -409.60531 2.8453843e-06 -9.5213081e-05 3.6299085e-05 6.7450149e-05 -409.60531 0 202900 -409.60531 -409.60531 1.7943903e-08 5.6568459e-07 -6.3141232e-07 1.1955944e-07 -409.60531 0 203000 -409.60531 -409.60531 1.9200576e-09 -7.4873318e-09 1.4116476e-08 -8.6897145e-10 -409.60531 0 203100 -409.60531 -409.60531 -3.0144961e-09 -9.475367e-09 4.8907989e-09 -4.4589202e-09 -409.60531 0 203113 -409.60531 -409.60531 1.7543373e-09 1.5012638e-09 -4.8765727e-10 4.2494053e-09 -409.60531 0 Loop time of 1.93244 on 1 procs for 917 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.605129263 -409.605311449 -409.605311449 Force two-norm initial, final = 0.188554 4.30672e-12 Force max component initial, final = 0.170185 3.64501e-12 Final line search alpha, max atom move = 1 3.64501e-12 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6786 | 1.6786 | 1.6786 | 0.0 | 86.87 Neigh | 0.013673 | 0.013673 | 0.013673 | 0.0 | 0.71 Comm | 0.046818 | 0.046818 | 0.046818 | 0.0 | 2.42 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.01 Modify | 0.00097656 | 0.00097656 | 0.00097656 | 0.0 | 0.05 Other | | 0.1921 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 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 : 203113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203113 -409.63161 -409.63161 -93.451344 63.061634 -9.884922 -333.53074 -409.63161 0 203200 -409.6321 -409.6321 -0.96364194 -0.66049406 -6.1662527 3.9358209 -409.6321 0 203300 -409.63211 -409.63211 0.029558359 0.058873784 1.2195892 -1.1897879 -409.63211 0 203400 -409.63211 -409.63211 0.22878662 -1.4792176 0.20850203 1.9570754 -409.63211 0 203500 -409.63211 -409.63211 -0.19865567 -0.28524636 -0.1427227 -0.16799794 -409.63211 0 203600 -409.63211 -409.63211 -0.0057456175 -0.0033512424 -0.0019476484 -0.011937962 -409.63211 0 203700 -409.63211 -409.63211 6.209797e-05 3.2705438e-05 9.0995208e-05 6.2593263e-05 -409.63211 0 203800 -409.63211 -409.63211 -1.8340419e-06 9.452921e-07 -4.5010635e-06 -1.9463543e-06 -409.63211 0 203900 -409.63211 -409.63211 -1.4630689e-09 -6.3899926e-09 1.63039e-10 1.8377467e-09 -409.63211 0 203951 -409.63211 -409.63211 9.2735685e-09 1.3803939e-08 1.385075e-09 1.2631692e-08 -409.63211 0 Loop time of 1.66536 on 1 procs for 838 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.63160668 -409.6321092 -409.6321092 Force two-norm initial, final = 0.303391 1.6185e-11 Force max component initial, final = 0.286073 1.1838e-11 Final line search alpha, max atom move = 1 1.1838e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4107 | 1.4107 | 1.4107 | 0.0 | 84.71 Neigh | 0.041642 | 0.041642 | 0.041642 | 0.0 | 2.50 Comm | 0.043221 | 0.043221 | 0.043221 | 0.0 | 2.60 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.01 Modify | 0.00087142 | 0.00087142 | 0.00087142 | 0.0 | 0.05 Other | | 0.1688 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19538 ave 19538 max 19538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19538 Ave neighs/atom = 168.431 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 : 203951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203951 -409.67096 -409.67096 -90.907631 131.50791 55.211593 -459.4424 -409.67096 0 204000 -409.67189 -409.67189 3.5677435 12.67324 -2.3561614 0.38615214 -409.67189 0 204100 -409.67192 -409.67192 -0.025333396 0.20597278 1.0192443 -1.3012172 -409.67192 0 204200 -409.67192 -409.67192 0.20345145 0.70929658 -0.2603169 0.16137465 -409.67192 0 204300 -409.67192 -409.67192 0.0077278699 -0.18450565 0.13063304 0.077056214 -409.67192 0 204400 -409.67192 -409.67192 0.00011173231 -0.00043617025 0.0010425959 -0.00027122872 -409.67192 0 204500 -409.67192 -409.67192 2.1053915e-06 2.0377933e-06 2.7677647e-06 1.5106164e-06 -409.67192 0 204600 -409.67192 -409.67192 -5.6981605e-09 -1.1074625e-08 2.041562e-09 -8.0614181e-09 -409.67192 0 204700 -409.67192 -409.67192 -1.8728182e-09 -3.350481e-09 5.9042845e-09 -8.172258e-09 -409.67192 0 204738 -409.67192 -409.67192 -9.3514502e-09 -1.6716439e-08 -1.162624e-08 2.8832828e-10 -409.67192 0 Loop time of 1.50168 on 1 procs for 787 steps with 116 atoms 54.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.670963483 -409.671923405 -409.671923405 Force two-norm initial, final = 0.42884 1.83575e-11 Force max component initial, final = 0.394027 1.43335e-11 Final line search alpha, max atom move = 1 1.43335e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2943 | 1.2943 | 1.2943 | 0.0 | 86.19 Neigh | 0.032469 | 0.032469 | 0.032469 | 0.0 | 2.16 Comm | 0.049372 | 0.049372 | 0.049372 | 0.0 | 3.29 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00085235 | 0.00085235 | 0.00085235 | 0.0 | 0.06 Other | | 0.1245 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 49 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 204738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204738 -409.72281 -409.72281 -169.85428 131.01029 -7.4088165 -633.1643 -409.72281 0 204800 -409.72464 -409.72464 0.024648486 -6.6835007 13.693644 -6.9361983 -409.72464 0 204900 -409.72466 -409.72466 0.84718132 -0.37309174 1.3649147 1.549721 -409.72466 0 205000 -409.72466 -409.72466 -0.11414048 0.022798742 -0.17239726 -0.19282292 -409.72466 0 205100 -409.72466 -409.72466 -0.0017735333 -0.00681674 -0.011844218 0.013340359 -409.72466 0 205200 -409.72466 -409.72466 0.0053388254 0.007813951 0.0041463029 0.0040562223 -409.72466 0 205300 -409.72466 -409.72466 4.5956389e-06 -3.72122e-05 2.4142753e-05 2.6856363e-05 -409.72466 0 205400 -409.72466 -409.72466 -6.5246016e-07 -3.1697564e-07 -9.9736826e-07 -6.4303657e-07 -409.72466 0 205500 -409.72466 -409.72466 -2.2401324e-07 -1.59714e-07 -3.2568103e-07 -1.8664467e-07 -409.72466 0 205600 -409.72466 -409.72466 9.1151757e-10 -3.4032393e-09 8.3369199e-09 -2.1991279e-09 -409.72466 0 205651 -409.72466 -409.72466 -1.9740404e-09 -2.0659268e-09 -9.9451671e-10 -2.8616777e-09 -409.72466 0 Loop time of 1.49461 on 1 procs for 913 steps with 116 atoms 63.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.722814709 -409.724661096 -409.724661096 Force two-norm initial, final = 0.577651 3.36663e-12 Force max component initial, final = 0.54295 2.45414e-12 Final line search alpha, max atom move = 1 2.45414e-12 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2706 | 1.2706 | 1.2706 | 0.0 | 85.01 Neigh | 0.030874 | 0.030874 | 0.030874 | 0.0 | 2.07 Comm | 0.047076 | 0.047076 | 0.047076 | 0.0 | 3.15 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00098705 | 0.00098705 | 0.00098705 | 0.0 | 0.07 Other | | 0.1449 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 64 Dangerous builds = 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 : 205651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205651 -409.78645 -409.78645 -211.04512 151.8181 -15.333419 -769.62004 -409.78645 0 205700 -409.78907 -409.78907 -9.621418 -14.497429 -13.810429 -0.55639541 -409.78907 0 205800 -409.78922 -409.78922 6.4988712 5.4436547 0.78392522 13.269034 -409.78922 0 205900 -409.78922 -409.78922 -0.38121361 -0.40352857 -0.47267191 -0.26744036 -409.78922 0 206000 -409.78922 -409.78922 -0.078327902 -0.0520977 -0.1007746 -0.082111403 -409.78922 0 206100 -409.78922 -409.78922 -4.351088e-06 -4.2461538e-06 -1.1364073e-05 2.556963e-06 -409.78922 0 206200 -409.78922 -409.78922 -4.1684684e-09 -1.6218018e-08 -6.4042588e-09 1.0116872e-08 -409.78922 0 206300 -409.78922 -409.78922 -1.4080812e-08 -6.8541452e-09 -2.5837151e-08 -9.5511398e-09 -409.78922 0 206316 -409.78922 -409.78922 5.2352998e-11 -8.166416e-09 -1.1484078e-09 9.4718828e-09 -409.78922 0 Loop time of 1.44595 on 1 procs for 665 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.786447752 -409.789223288 -409.789223288 Force two-norm initial, final = 0.701187 1.12347e-11 Force max component initial, final = 0.659836 8.12158e-12 Final line search alpha, max atom move = 1 8.12158e-12 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1927 | 1.1927 | 1.1927 | 0.0 | 82.49 Neigh | 0.083775 | 0.083775 | 0.083775 | 0.0 | 5.79 Comm | 0.042454 | 0.042454 | 0.042454 | 0.0 | 2.94 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.01 Modify | 0.00073218 | 0.00073218 | 0.00073218 | 0.0 | 0.05 Other | | 0.1261 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 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 : 206316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206316 -409.8609 -409.8609 -240.37228 169.03385 -6.721432 -883.42924 -409.8609 0 206400 -409.86462 -409.86462 -2.2831076 -3.2381589 -4.2144693 0.60330557 -409.86462 0 206500 -409.86466 -409.86466 0.73717437 1.9771053 -1.2482394 1.4826572 -409.86466 0 206600 -409.86466 -409.86466 -0.28436371 1.1633227 -0.15965079 -1.8567631 -409.86466 0 206700 -409.86466 -409.86466 -0.090720912 -1.3202822 0.12104671 0.92707276 -409.86466 0 206800 -409.86466 -409.86466 -0.0010589593 -0.00024915229 -0.0056155888 0.0026878631 -409.86466 0 206900 -409.86466 -409.86466 0.0024805137 0.0024694893 0.0033426369 0.001629415 -409.86466 0 207000 -409.86466 -409.86466 0.00012139648 0.00049929012 6.8364101e-05 -0.00020346478 -409.86466 0 207100 -409.86466 -409.86466 -5.8952894e-08 -8.4854562e-08 -8.3358823e-08 -8.6452959e-09 -409.86466 0 207114 -409.86466 -409.86466 -1.4755372e-08 -1.2066484e-08 -8.8519184e-09 -2.3347713e-08 -409.86466 0 Loop time of 1.65635 on 1 procs for 798 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.860895258 -409.864662 -409.864662 Force two-norm initial, final = 0.804314 4.61968e-11 Force max component initial, final = 0.757232 2.00151e-11 Final line search alpha, max atom move = 1 2.00151e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3623 | 1.3623 | 1.3623 | 0.0 | 82.24 Neigh | 0.077055 | 0.077055 | 0.077055 | 0.0 | 4.65 Comm | 0.034949 | 0.034949 | 0.034949 | 0.0 | 2.11 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.01 Modify | 0.00081348 | 0.00081348 | 0.00081348 | 0.0 | 0.05 Other | | 0.1811 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 66 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 207114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207114 -409.94634 -409.94634 -350.59889 109.56478 -77.377367 -1083.9841 -409.94634 0 207200 -409.95181 -409.95181 26.311877 42.626189 3.3293652 32.980078 -409.95181 0 207300 -409.95182 -409.95182 1.2679567 -0.77135614 1.8468975 2.7283286 -409.95182 0 207400 -409.95182 -409.95182 0.49594247 0.71638748 0.63068377 0.14075616 -409.95182 0 207500 -409.95182 -409.95182 0.00027058347 0.0042682377 0.0045725102 -0.0080289974 -409.95182 0 207600 -409.95182 -409.95182 -1.212929e-06 -3.2359066e-05 1.6826072e-05 1.1894207e-05 -409.95182 0 207700 -409.95182 -409.95182 -1.5434147e-08 -5.9978453e-08 9.2548982e-09 4.4211124e-09 -409.95182 0 207797 -409.95182 -409.95182 -2.1396664e-09 7.7832624e-10 -4.5936814e-09 -2.6036441e-09 -409.95182 0 Loop time of 1.10028 on 1 procs for 683 steps with 116 atoms 65.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.946341579 -409.951824585 -409.951824585 Force two-norm initial, final = 0.974488 6.13294e-12 Force max component initial, final = 0.928873 3.9351e-12 Final line search alpha, max atom move = 1 3.9351e-12 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92748 | 0.92748 | 0.92748 | 0.0 | 84.30 Neigh | 0.064419 | 0.064419 | 0.064419 | 0.0 | 5.85 Comm | 0.021111 | 0.021111 | 0.021111 | 0.0 | 1.92 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00073671 | 0.00073671 | 0.00073671 | 0.0 | 0.07 Other | | 0.08643 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 207797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207797 -410.04341 -410.04341 -335.11218 117.74833 -3.8775037 -1119.2074 -410.04341 0 207800 -410.04449 -410.04449 432.62983 -384.3794 162.6123 1519.6566 -410.04449 0 207900 -410.04931 -410.04931 4.1988684 -8.1068863 5.8332803 14.870211 -410.04931 0 208000 -410.04932 -410.04932 0.020554934 -0.20137456 -1.2447711 1.5078105 -410.04932 0 208100 -410.04932 -410.04932 -1.3035353 -2.2918001 -1.0371007 -0.58170499 -410.04932 0 208200 -410.04932 -410.04932 0.022709232 0.016671219 0.019748399 0.03170808 -410.04932 0 208300 -410.04932 -410.04932 0.0066525969 0.0048452135 0.007868725 0.0072438522 -410.04932 0 208400 -410.04932 -410.04932 1.3668494e-05 -9.6377187e-05 -4.5234955e-05 0.00018261762 -410.04932 0 208472 -410.04932 -410.04932 3.946813e-06 6.9695638e-06 2.999313e-06 1.8715622e-06 -410.04932 0 Loop time of 1.13086 on 1 procs for 675 steps with 116 atoms 64.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.043408229 -410.049320575 -410.049320575 Force two-norm initial, final = 1.00608 8.43716e-09 Force max component initial, final = 0.958692 5.9668e-09 Final line search alpha, max atom move = 1 5.9668e-09 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95414 | 0.95414 | 0.95414 | 0.0 | 84.37 Neigh | 0.042206 | 0.042206 | 0.042206 | 0.0 | 3.73 Comm | 0.021349 | 0.021349 | 0.021349 | 0.0 | 1.89 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00069308 | 0.00069308 | 0.00069308 | 0.0 | 0.06 Other | | 0.1123 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 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 : 208472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208472 -410.14478 -410.14478 -309.89839 143.16503 33.205924 -1106.0661 -410.14478 0 208500 -410.15028 -410.15028 -217.64087 -140.30157 -324.11255 -188.50849 -410.15028 0 208600 -410.15078 -410.15078 5.5559738 -5.0791882 16.138035 5.6090748 -410.15078 0 208700 -410.15078 -410.15078 0.19013305 0.10789049 0.36171971 0.10078896 -410.15078 0 208800 -410.15078 -410.15078 0.37310615 0.29072613 0.42410147 0.40449085 -410.15078 0 208900 -410.15078 -410.15078 -0.011050801 -0.022992736 -0.015949578 0.0057899116 -410.15078 0 208926 -410.15078 -410.15078 -0.020803311 -0.035258108 0.031395978 -0.058547802 -410.15078 0 Loop time of 1.00054 on 1 procs for 454 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.144779711 -410.150781841 -410.150781841 Force two-norm initial, final = 0.999232 6.5595e-05 Force max component initial, final = 0.94712 5.01455e-05 Final line search alpha, max atom move = 1 5.01455e-05 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79331 | 0.79331 | 0.79331 | 0.0 | 79.29 Neigh | 0.080602 | 0.080602 | 0.080602 | 0.0 | 8.06 Comm | 0.033602 | 0.033602 | 0.033602 | 0.0 | 3.36 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00047517 | 0.00047517 | 0.00047517 | 0.0 | 0.05 Other | | 0.09244 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 208926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208926 -410.24527 -410.24527 -261.11583 134.7091 66.709332 -984.76593 -410.24527 0 209000 -410.25079 -410.25079 4.0829903 -26.88288 -0.49510893 39.62696 -410.25079 0 209100 -410.25089 -410.25089 1.4443673 -3.0323888 4.9652413 2.4002495 -410.25089 0 209200 -410.2509 -410.2509 -2.8954978 -1.1543171 -3.0798894 -4.4522869 -410.2509 0 209300 -410.2509 -410.2509 0.70708635 -0.028206838 1.2270649 0.92240097 -410.2509 0 209400 -410.2509 -410.2509 6.5079806e-05 0.00062897168 -0.00082865646 0.0003949242 -410.2509 0 209500 -410.2509 -410.2509 8.0472187e-07 -1.2097432e-06 8.4870219e-07 2.7752066e-06 -410.2509 0 209600 -410.2509 -410.2509 1.1353305e-07 -2.2177464e-07 3.7023779e-07 1.9213598e-07 -410.2509 0 209611 -410.2509 -410.2509 -2.1682482e-07 6.9288618e-07 -9.5803826e-08 -1.2475568e-06 -410.2509 0 Loop time of 1.46539 on 1 procs for 685 steps with 116 atoms 51.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.245273001 -410.250896033 -410.250896033 Force two-norm initial, final = 0.897983 1.22919e-09 Force max component initial, final = 0.842998 1.06822e-09 Final line search alpha, max atom move = 1 1.06822e-09 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2191 | 1.2191 | 1.2191 | 0.0 | 83.20 Neigh | 0.092304 | 0.092304 | 0.092304 | 0.0 | 6.30 Comm | 0.029247 | 0.029247 | 0.029247 | 0.0 | 2.00 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.01 Modify | 0.00075221 | 0.00075221 | 0.00075221 | 0.0 | 0.05 Other | | 0.1238 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 100 Dangerous builds = 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 : 209611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209611 -410.33992 -410.33992 -277.11471 15.338293 62.503529 -909.18594 -410.33992 0 209700 -410.34459 -410.34459 21.843108 -6.7250646 28.864062 43.390327 -410.34459 0 209800 -410.34463 -410.34463 0.09046884 -0.029100962 0.1210944 0.17941308 -410.34463 0 209900 -410.34463 -410.34463 1.0733836 2.2489754 0.60575272 0.36542264 -410.34463 0 210000 -410.34463 -410.34463 -0.30946906 -2.1359819 -0.9343247 2.1418994 -410.34463 0 210100 -410.34463 -410.34463 0.0082330109 0.0092950245 0.010789775 0.0046142327 -410.34463 0 210200 -410.34463 -410.34463 0.00013441126 0.00057787253 -0.00023219594 5.7557198e-05 -410.34463 0 210300 -410.34463 -410.34463 -3.534533e-05 -7.0328675e-05 -6.1021905e-05 2.5314591e-05 -410.34463 0 210400 -410.34463 -410.34463 -7.3382621e-12 -1.3708975e-08 1.2716789e-07 -1.1348093e-07 -410.34463 0 210404 -410.34463 -410.34463 2.4377173e-08 -3.6528621e-08 -2.7728244e-07 3.8694258e-07 -410.34463 0 Loop time of 1.30163 on 1 procs for 793 steps with 116 atoms 63.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.339920911 -410.344632197 -410.344632197 Force two-norm initial, final = 0.824588 4.09775e-10 Force max component initial, final = 0.77808 3.31212e-10 Final line search alpha, max atom move = 1 3.31212e-10 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0975 | 1.0975 | 1.0975 | 0.0 | 84.32 Neigh | 0.07623 | 0.07623 | 0.07623 | 0.0 | 5.86 Comm | 0.024545 | 0.024545 | 0.024545 | 0.0 | 1.89 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.01 Modify | 0.00086665 | 0.00086665 | 0.00086665 | 0.0 | 0.07 Other | | 0.1023 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 72 Dangerous builds = 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 : 210404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210404 -410.42184 -410.42184 -189.9212 2.5000815 150.83417 -723.09784 -410.42184 0 210500 -410.4251 -410.4251 -3.6232072 1.0733254 -3.0315531 -8.9113938 -410.4251 0 210600 -410.42511 -410.42511 -0.11745963 -0.35912464 0.028561875 -0.021816126 -410.42511 0 210700 -410.42511 -410.42511 0.0070126059 -0.017332388 0.11972658 -0.081356371 -410.42511 0 210800 -410.42511 -410.42511 0.0015259573 0.02796755 -0.02722057 0.0038308919 -410.42511 0 210900 -410.42511 -410.42511 8.5193536e-06 2.2986142e-05 -8.9387684e-06 1.1510687e-05 -410.42511 0 211000 -410.42511 -410.42511 1.3355769e-06 3.3654605e-06 -6.4011063e-06 7.0423764e-06 -410.42511 0 211100 -410.42511 -410.42511 4.9015823e-08 -8.9970668e-08 4.0669131e-08 1.96349e-07 -410.42511 0 211200 -410.42511 -410.42511 -2.763098e-10 -1.0275675e-09 -9.2153606e-10 1.1201741e-09 -410.42511 0 211281 -410.42511 -410.42511 2.1760147e-09 2.4959483e-09 2.4923285e-09 1.5397674e-09 -410.42511 0 Loop time of 1.30586 on 1 procs for 877 steps with 116 atoms 69.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.421842276 -410.425108369 -410.425108369 Force two-norm initial, final = 0.669017 3.47589e-12 Force max component initial, final = 0.618675 2.13487e-12 Final line search alpha, max atom move = 1 2.13487e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0504 | 1.0504 | 1.0504 | 0.0 | 80.44 Neigh | 0.062927 | 0.062927 | 0.062927 | 0.0 | 4.82 Comm | 0.067003 | 0.067003 | 0.067003 | 0.0 | 5.13 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.00093889 | 0.00093889 | 0.00093889 | 0.0 | 0.07 Other | | 0.1244 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 63 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 211281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211281 -410.48394 -410.48394 -139.22306 -89.127104 204.63168 -533.17374 -410.48394 0 211300 -410.48552 -410.48552 -11.985276 -12.991441 -40.723225 17.758837 -410.48552 0 211400 -410.48567 -410.48567 -1.5015768 -12.148719 -2.7492184 10.393207 -410.48567 0 211500 -410.48567 -410.48567 0.51241542 1.6426119 1.5628919 -1.6682575 -410.48567 0 211600 -410.48567 -410.48567 0.30071931 0.51121441 -0.19917724 0.59012077 -410.48567 0 211700 -410.48567 -410.48567 -0.0051182719 0.021835396 -0.0024431358 -0.034747076 -410.48567 0 211800 -410.48567 -410.48567 5.4893988e-06 0.0010927735 -0.0011397764 6.3471069e-05 -410.48567 0 211900 -410.48567 -410.48567 -7.9762709e-06 -5.6946696e-06 -1.1425051e-05 -6.8090924e-06 -410.48567 0 212000 -410.48567 -410.48567 -6.2546379e-08 -1.048204e-07 -6.9699233e-08 -1.3119505e-08 -410.48567 0 212073 -410.48567 -410.48567 -8.1615314e-11 6.1099511e-09 -7.2912754e-09 9.3647833e-10 -410.48567 0 Loop time of 1.22936 on 1 procs for 792 steps with 116 atoms 66.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.483942398 -410.485669594 -410.485669594 Force two-norm initial, final = 0.520901 1.22519e-11 Force max component initial, final = 0.456089 6.23538e-12 Final line search alpha, max atom move = 1 6.23538e-12 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0121 | 1.0121 | 1.0121 | 0.0 | 82.33 Neigh | 0.029055 | 0.029055 | 0.029055 | 0.0 | 2.36 Comm | 0.047076 | 0.047076 | 0.047076 | 0.0 | 3.83 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.00078106 | 0.00078106 | 0.00078106 | 0.0 | 0.06 Other | | 0.1402 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 212073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212073 -410.52107 -410.52107 -107.44217 -206.65935 248.32456 -363.99172 -410.52107 0 212100 -410.52175 -410.52175 17.588459 61.739695 -3.7655709 -5.2087463 -410.52175 0 212200 -410.52181 -410.52181 5.5473745 15.815113 -0.81851381 1.6455241 -410.52181 0 212300 -410.52181 -410.52181 1.7894212 -1.4722241 1.228064 5.6124236 -410.52181 0 212400 -410.52181 -410.52181 0.052269866 0.060521499 0.066669502 0.029618597 -410.52181 0 212500 -410.52181 -410.52181 -4.1346391e-05 -0.00084895534 -0.00073302673 0.0014579429 -410.52181 0 212600 -410.52181 -410.52181 -1.3344348e-07 -5.8360724e-07 4.7666313e-06 -4.5833545e-06 -410.52181 0 212700 -410.52181 -410.52181 2.5388238e-08 -7.9620711e-08 1.9998836e-07 -4.420293e-08 -410.52181 0 212786 -410.52181 -410.52181 -2.7010863e-09 8.48153e-10 -6.2099486e-09 -2.7414634e-09 -410.52181 0 Loop time of 1.2136 on 1 procs for 713 steps with 116 atoms 62.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.52106679 -410.521809591 -410.521809591 Force two-norm initial, final = 0.428697 6.36525e-12 Force max component initial, final = 0.311331 5.30989e-12 Final line search alpha, max atom move = 1 5.30989e-12 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0726 | 1.0726 | 1.0726 | 0.0 | 88.38 Neigh | 0.01871 | 0.01871 | 0.01871 | 0.0 | 1.54 Comm | 0.021661 | 0.021661 | 0.021661 | 0.0 | 1.78 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00077033 | 0.00077033 | 0.00077033 | 0.0 | 0.06 Other | | 0.09973 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 40 Dangerous builds = 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 : 212786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212786 -410.53248 -410.53248 -34.988338 -282.39961 284.31617 -106.88158 -410.53248 0 212800 -410.53261 -410.53261 -7.1100899 -1.6494869 -6.3087025 -13.37208 -410.53261 0 212900 -410.53262 -410.53262 -0.83927879 2.4253336 -2.1403613 -2.8028087 -410.53262 0 213000 -410.53263 -410.53263 0.13847317 0.16566704 0.10345362 0.14629886 -410.53263 0 213100 -410.53263 -410.53263 -0.092738106 -0.11965311 -0.09430465 -0.064256556 -410.53263 0 213200 -410.53263 -410.53263 0.050791258 0.054112442 0.057666242 0.040595089 -410.53263 0 213300 -410.53263 -410.53263 1.6159016e-05 3.759598e-05 2.4242034e-06 8.4568652e-06 -410.53263 0 213393 -410.53263 -410.53263 -3.5681821e-09 -2.6197779e-08 -1.9305885e-08 3.4799118e-08 -410.53263 0 Loop time of 1.25368 on 1 procs for 607 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.532481536 -410.532625885 -410.532625885 Force two-norm initial, final = 0.356526 5.82744e-10 Force max component initial, final = 0.243162 1.45529e-10 Final line search alpha, max atom move = 1 1.45529e-10 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.109 | 1.109 | 1.109 | 0.0 | 88.46 Neigh | 0.0089092 | 0.0089092 | 0.0089092 | 0.0 | 0.71 Comm | 0.017551 | 0.017551 | 0.017551 | 0.0 | 1.40 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.0006423 | 0.0006423 | 0.0006423 | 0.0 | 0.05 Other | | 0.1175 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 213393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213393 -410.52072 -410.52072 35.510765 -336.05077 312.171 130.41206 -410.52072 0 213400 -410.52087 -410.52087 -7.4207856 2.2869332 -24.060434 -0.48885608 -410.52087 0 213500 -410.5209 -410.5209 0.14801405 -1.0739062 -2.1739233 3.6918716 -410.5209 0 213600 -410.5209 -410.5209 0.061722104 0.017394852 0.026309499 0.14146196 -410.5209 0 213700 -410.5209 -410.5209 0.048936625 0.0062633308 0.15638337 -0.01583683 -410.5209 0 213800 -410.5209 -410.5209 7.9655516e-05 -0.00028432046 0.0016786591 -0.0011553721 -410.5209 0 213837 -410.5209 -410.5209 -1.3020623e-05 -6.595699e-05 4.7753563e-05 -2.0858442e-05 -410.5209 0 Loop time of 0.997269 on 1 procs for 444 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.520721982 -410.520902493 -410.520902493 Force two-norm initial, final = 0.409776 7.22288e-08 Force max component initial, final = 0.2874 5.64265e-08 Final line search alpha, max atom move = 1 5.64265e-08 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83227 | 0.83227 | 0.83227 | 0.0 | 83.45 Neigh | 0.020216 | 0.020216 | 0.020216 | 0.0 | 2.03 Comm | 0.034273 | 0.034273 | 0.034273 | 0.0 | 3.44 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 0.05 Other | | 0.1099 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 15 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 213837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213837 -410.48578 -410.48578 105.9995 15.325761 -58.802006 361.47473 -410.48578 0 213900 -410.48641 -410.48641 1.5626426 2.4143639 1.101056 1.172508 -410.48641 0 214000 -410.48642 -410.48642 0.17742611 -0.12226052 -0.076885753 0.73142461 -410.48642 0 214100 -410.48642 -410.48642 0.18179745 0.05865235 0.31529475 0.17144526 -410.48642 0 214200 -410.48642 -410.48642 0.015379066 0.0064193979 0.033682516 0.0060352848 -410.48642 0 214300 -410.48642 -410.48642 0.00069060762 0.00017332578 0.00022803647 0.0016704606 -410.48642 0 214400 -410.48642 -410.48642 1.5316902e-08 -9.2143698e-08 -2.4568672e-08 1.6266308e-07 -410.48642 0 214464 -410.48642 -410.48642 6.3585182e-08 3.1967804e-08 8.6023342e-08 7.2764399e-08 -410.48642 0 Loop time of 1.36243 on 1 procs for 627 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.485780084 -410.486421501 -410.486421501 Force two-norm initial, final = 0.329004 1.00328e-10 Force max component initial, final = 0.309152 7.35832e-11 Final line search alpha, max atom move = 1 7.35832e-11 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1285 | 1.1285 | 1.1285 | 0.0 | 82.83 Neigh | 0.051852 | 0.051852 | 0.051852 | 0.0 | 3.81 Comm | 0.047888 | 0.047888 | 0.047888 | 0.0 | 3.51 Output | 0.012377 | 0.012377 | 0.012377 | 0.0 | 0.91 Modify | 0.00068593 | 0.00068593 | 0.00068593 | 0.0 | 0.05 Other | | 0.1211 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 34 Dangerous builds = 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 : 214464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214464 -410.4507 -410.4507 82.157039 -354.37559 273.91066 326.93605 -410.4507 0 214500 -410.45139 -410.45139 -30.991066 -59.021816 -31.979504 -1.9718792 -410.45139 0 214600 -410.45142 -410.45142 4.3281013 5.3609888 0.84810274 6.7752125 -410.45142 0 214700 -410.45142 -410.45142 0.63109711 0.88286434 0.82889127 0.18153573 -410.45142 0 214800 -410.45142 -410.45142 0.56992205 0.85421753 0.046866924 0.80868168 -410.45142 0 214900 -410.45142 -410.45142 0.14437411 0.046640796 0.3491411 0.037340439 -410.45142 0 215000 -410.45142 -410.45142 0.0037610025 0.0053743724 0.0075996717 -0.0016910367 -410.45142 0 215100 -410.45142 -410.45142 0.00040259317 0.0040730357 0.0010857045 -0.0039509608 -410.45142 0 215200 -410.45142 -410.45142 -2.954192e-05 0.00039970475 0.00041289089 -0.00090122141 -410.45142 0 215291 -410.45142 -410.45142 -8.4564397e-09 9.0040352e-08 2.0091469e-07 -3.1632436e-07 -410.45142 0 Loop time of 1.66237 on 1 procs for 827 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.450695144 -410.45142226 -410.45142226 Force two-norm initial, final = 0.485215 3.39085e-10 Force max component initial, final = 0.303104 2.70529e-10 Final line search alpha, max atom move = 1 2.70529e-10 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3841 | 1.3841 | 1.3841 | 0.0 | 83.26 Neigh | 0.034619 | 0.034619 | 0.034619 | 0.0 | 2.08 Comm | 0.054608 | 0.054608 | 0.054608 | 0.0 | 3.28 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00087023 | 0.00087023 | 0.00087023 | 0.0 | 0.05 Other | | 0.188 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 215291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215291 -410.40622 -410.40622 87.234377 -357.62731 247.37335 371.95709 -410.40622 0 215300 -410.40698 -410.40698 -85.348744 -37.739429 -225.55419 7.2473915 -410.40698 0 215400 -410.40719 -410.40719 -7.7053169 -8.1001038 -4.6562991 -10.359548 -410.40719 0 215500 -410.4072 -410.4072 -1.8622786 -3.2930282 0.15323716 -2.4470449 -410.4072 0 215600 -410.4072 -410.4072 0.092131234 0.3273086 0.52434333 -0.57525823 -410.4072 0 215700 -410.4072 -410.4072 0.00028213556 0.0039747074 -0.0065206255 0.0033923248 -410.4072 0 215718 -410.4072 -410.4072 0.00022426201 0.00056289947 -0.0059996448 0.0061095314 -410.4072 0 Loop time of 0.772963 on 1 procs for 427 steps with 116 atoms 58.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.406217898 -410.407197682 -410.407197682 Force two-norm initial, final = 0.505296 7.49353e-06 Force max component initial, final = 0.318166 5.22538e-06 Final line search alpha, max atom move = 1 5.22538e-06 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6489 | 0.6489 | 0.6489 | 0.0 | 83.95 Neigh | 0.051294 | 0.051294 | 0.051294 | 0.0 | 6.64 Comm | 0.013309 | 0.013309 | 0.013309 | 0.0 | 1.72 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 0.06 Other | | 0.05887 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 42 Dangerous builds = 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 : 215718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215718 -410.35878 -410.35878 102.21853 -330.46913 222.66058 414.46413 -410.35878 0 215800 -410.35993 -410.35993 -2.8658486 -9.8484308 0.024891869 1.2259932 -410.35993 0 215900 -410.35993 -410.35993 -1.3861827 -2.5729252 -0.47461975 -1.1110031 -410.35993 0 216000 -410.35993 -410.35993 -1.067576 -1.7720412 -0.70312096 -0.72756584 -410.35993 0 216100 -410.35993 -410.35993 -0.0082461009 0.091734275 -0.082964531 -0.033508046 -410.35993 0 216200 -410.35993 -410.35993 -0.0046395856 -0.0043768473 -0.0057700844 -0.003771825 -410.35993 0 216300 -410.35993 -410.35993 0.00011589625 0.00027909454 -0.00014500177 0.00021359596 -410.35993 0 216400 -410.35993 -410.35993 -2.6440979e-08 5.1818421e-07 1.0717345e-06 -1.6692417e-06 -410.35993 0 216500 -410.35993 -410.35993 -1.4279283e-07 -3.5990218e-09 -1.0400069e-07 -3.2077879e-07 -410.35993 0 216511 -410.35993 -410.35993 1.5903933e-09 1.5881807e-08 1.0668957e-08 -2.1779584e-08 -410.35993 0 Loop time of 0.836607 on 1 procs for 793 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 = -410.358780864 -410.359933344 -410.359933344 Force two-norm initial, final = 0.510234 2.62383e-11 Force max component initial, final = 0.354555 1.86291e-11 Final line search alpha, max atom move = 1 1.86291e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70059 | 0.70059 | 0.70059 | 0.0 | 83.74 Neigh | 0.039194 | 0.039194 | 0.039194 | 0.0 | 4.68 Comm | 0.023911 | 0.023911 | 0.023911 | 0.0 | 2.86 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.00083256 | 0.00083256 | 0.00083256 | 0.0 | 0.10 Other | | 0.0719 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 54 Dangerous builds = 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 : 216511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216511 -410.31368 -410.31368 118.26662 -280.4962 199.5984 435.69766 -410.31368 0 216600 -410.31472 -410.31472 -1.6100743 -3.4738881 -1.8910047 0.53466998 -410.31472 0 216700 -410.31473 -410.31473 0.13826622 0.27556032 1.2127998 -1.0735615 -410.31473 0 216800 -410.31473 -410.31473 -0.028413815 -0.033431194 -0.051726519 -8.3732471e-05 -410.31473 0 216801 -410.31473 -410.31473 -0.0056267929 0.012883851 -0.0074459312 -0.022318298 -410.31473 0 Loop time of 0.571793 on 1 procs for 290 steps with 116 atoms 52.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.313680349 -410.314729573 -410.314729573 Force two-norm initial, final = 0.493051 2.37101e-05 Force max component initial, final = 0.372757 1.90922e-05 Final line search alpha, max atom move = 1 1.90922e-05 Iterations, force evaluations = 290 580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43252 | 0.43252 | 0.43252 | 0.0 | 75.64 Neigh | 0.029329 | 0.029329 | 0.029329 | 0.0 | 5.13 Comm | 0.03697 | 0.03697 | 0.03697 | 0.0 | 6.47 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.01 Modify | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.05 Other | | 0.07265 | | | 12.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 216801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216801 -410.27463 -410.27463 151.87008 -172.62709 181.83536 446.40196 -410.27463 0 216900 -410.27557 -410.27557 6.7557899 9.2833642 9.6959128 1.2880929 -410.27557 0 217000 -410.27557 -410.27557 -0.28051711 0.22997051 -0.18498144 -0.8865404 -410.27557 0 217100 -410.27557 -410.27557 -0.65946568 -0.6099587 -0.66526008 -0.70317827 -410.27557 0 217200 -410.27557 -410.27557 -0.0023051701 0.012164423 -0.066065571 0.046985638 -410.27557 0 217300 -410.27557 -410.27557 -0.029514202 -0.041719998 -0.0054866603 -0.041335947 -410.27557 0 217400 -410.27557 -410.27557 -7.7621853e-06 -3.735088e-05 7.4916973e-05 -6.0852649e-05 -410.27557 0 217500 -410.27557 -410.27557 1.4941032e-05 2.7508613e-05 1.2620985e-05 4.6934976e-06 -410.27557 0 217531 -410.27557 -410.27557 -1.9045368e-06 8.2481315e-06 -6.0005869e-06 -7.9611551e-06 -410.27557 0 Loop time of 0.79885 on 1 procs for 730 steps with 116 atoms 90.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.274630429 -410.275570547 -410.275570547 Force two-norm initial, final = 0.454425 1.15891e-08 Force max component initial, final = 0.381952 7.05919e-09 Final line search alpha, max atom move = 1 7.05919e-09 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69453 | 0.69453 | 0.69453 | 0.0 | 86.94 Neigh | 0.022862 | 0.022862 | 0.022862 | 0.0 | 2.86 Comm | 0.020238 | 0.020238 | 0.020238 | 0.0 | 2.53 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00068736 | 0.00068736 | 0.00068736 | 0.0 | 0.09 Other | | 0.0604 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 217531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217531 -410.2455 -410.2455 114.0028 -121.56799 130.19151 333.38486 -410.2455 0 217600 -410.24603 -410.24603 -0.54129314 2.0249683 9.7410724 -13.38992 -410.24603 0 217700 -410.24604 -410.24604 0.063898806 -0.70699185 1.4707155 -0.57202722 -410.24604 0 217800 -410.24604 -410.24604 0.83705836 0.87237245 1.5765679 0.062234755 -410.24604 0 217900 -410.24604 -410.24604 -0.47651034 -0.64051532 -0.35614158 -0.4328741 -410.24604 0 218000 -410.24604 -410.24604 -0.00094348057 0.013987624 -0.011053658 -0.0057644074 -410.24604 0 218100 -410.24604 -410.24604 0.0075440041 0.0037579859 0.010813463 0.0080605633 -410.24604 0 218200 -410.24604 -410.24604 -8.9634039e-07 4.7622813e-06 -1.6870434e-05 9.4191316e-06 -410.24604 0 218300 -410.24604 -410.24604 -7.5139082e-08 -6.3501159e-08 -6.1482852e-08 -1.0043324e-07 -410.24604 0 218374 -410.24604 -410.24604 -3.2589629e-09 -1.4487336e-09 -2.081126e-08 1.2483105e-08 -410.24604 0 Loop time of 1.16886 on 1 procs for 843 steps with 116 atoms 70.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.245502698 -410.246041218 -410.246041218 Force two-norm initial, final = 0.336138 2.11841e-11 Force max component initial, final = 0.285287 1.78097e-11 Final line search alpha, max atom move = 1 1.78097e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98704 | 0.98704 | 0.98704 | 0.0 | 84.44 Neigh | 0.018573 | 0.018573 | 0.018573 | 0.0 | 1.59 Comm | 0.055366 | 0.055366 | 0.055366 | 0.0 | 4.74 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00080061 | 0.00080061 | 0.00080061 | 0.0 | 0.07 Other | | 0.1069 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 218374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218374 -410.22674 -410.22674 85.218668 -43.906916 78.587837 220.97508 -410.22674 0 218400 -410.22695 -410.22695 -51.909558 -43.560313 -112.44418 0.2758244 -410.22695 0 218500 -410.22697 -410.22697 0.98510081 1.5829588 0.50392882 0.86841485 -410.22697 0 218600 -410.22697 -410.22697 -0.19424319 -0.28224218 0.33554472 -0.63603213 -410.22697 0 218700 -410.22697 -410.22697 -0.0039841064 -0.14409424 0.091090887 0.041051031 -410.22697 0 218800 -410.22697 -410.22697 0.027127484 0.0232352 0.030079511 0.028067742 -410.22697 0 218900 -410.22697 -410.22697 -1.9990649e-06 3.0164752e-05 -6.0071658e-06 -3.0154781e-05 -410.22697 0 218959 -410.22697 -410.22697 -1.5997765e-08 -2.2010808e-08 3.8046891e-08 -6.402938e-08 -410.22697 0 Loop time of 0.587179 on 1 procs for 585 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 = -410.226739412 -410.226965454 -410.226965454 Force two-norm initial, final = 0.212577 2.91684e-10 Force max component initial, final = 0.189113 5.93916e-11 Final line search alpha, max atom move = 1 5.93916e-11 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50866 | 0.50866 | 0.50866 | 0.0 | 86.63 Neigh | 0.0098937 | 0.0098937 | 0.0098937 | 0.0 | 1.68 Comm | 0.016347 | 0.016347 | 0.016347 | 0.0 | 2.78 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.02 Modify | 0.00056076 | 0.00056076 | 0.00056076 | 0.0 | 0.10 Other | | 0.0516 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 218959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218959 -410.2199 -410.2199 44.010737 13.294551 28.211347 90.526314 -410.2199 0 219000 -410.21994 -410.21994 2.6636082 -0.54885899 2.5322031 6.0074805 -410.21994 0 219100 -410.21995 -410.21995 -0.1748054 0.24420317 0.31965094 -1.0882703 -410.21995 0 219200 -410.21995 -410.21995 -0.011490944 -0.02942852 -0.0012881726 -0.0037561389 -410.21995 0 219300 -410.21995 -410.21995 0.00017268437 -0.0003608237 -0.0002293644 0.0011082412 -410.21995 0 219368 -410.21995 -410.21995 -2.2292274e-05 -1.6650042e-05 -3.3145894e-05 -1.7080885e-05 -410.21995 0 Loop time of 0.538565 on 1 procs for 409 steps with 116 atoms 72.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.219899357 -410.219946007 -410.219946007 Force two-norm initial, final = 0.0861219 3.89883e-08 Force max component initial, final = 0.0774788 2.83697e-08 Final line search alpha, max atom move = 1 2.83697e-08 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4701 | 0.4701 | 0.4701 | 0.0 | 87.29 Neigh | 0.0079999 | 0.0079999 | 0.0079999 | 0.0 | 1.49 Comm | 0.010758 | 0.010758 | 0.010758 | 0.0 | 2.00 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.07 Other | | 0.04926 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 16 Dangerous builds = 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 : 219368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219368 -410.22433 -410.22433 -31.9846 -11.446518 -23.634572 -60.872708 -410.22433 0 219400 -410.22436 -410.22436 1.1873624 5.6049341 -1.8679613 -0.17488547 -410.22436 0 219500 -410.22436 -410.22436 0.12869113 -1.9310834 1.275246 1.0419108 -410.22436 0 219600 -410.22436 -410.22436 0.13563953 0.0051379388 0.06677491 0.33500575 -410.22436 0 219700 -410.22436 -410.22436 0.14789737 -0.019383082 0.12937583 0.33369937 -410.22436 0 219737 -410.22436 -410.22436 0.019590285 0.028102116 0.01695777 0.013710969 -410.22436 0 Loop time of 0.696323 on 1 procs for 369 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.224325372 -410.224358988 -410.224358988 Force two-norm initial, final = 0.0614191 4.20318e-05 Force max component initial, final = 0.052101 2.40521e-05 Final line search alpha, max atom move = 1 2.40521e-05 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55498 | 0.55498 | 0.55498 | 0.0 | 79.70 Neigh | 0.023695 | 0.023695 | 0.023695 | 0.0 | 3.40 Comm | 0.058495 | 0.058495 | 0.058495 | 0.0 | 8.40 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.01 Modify | 0.00034809 | 0.00034809 | 0.00034809 | 0.0 | 0.05 Other | | 0.05874 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 219737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219737 -410.24058 -410.24058 -72.086678 45.514401 -72.477945 -189.29649 -410.24058 0 219800 -410.24077 -410.24077 2.4383443 2.3503177 3.2129078 1.7518073 -410.24077 0 219900 -410.24078 -410.24078 -0.058510437 0.34150076 -0.46431947 -0.052712603 -410.24078 0 220000 -410.24078 -410.24078 -0.0099071973 0.0084132874 0.062699831 -0.10083471 -410.24078 0 220100 -410.24078 -410.24078 0.010835258 0.12966055 0.32217539 -0.41933017 -410.24078 0 220200 -410.24078 -410.24078 -0.00040581198 -0.011035231 0.0014388797 0.0083789152 -410.24078 0 220300 -410.24078 -410.24078 -0.00018431739 -8.7969181e-05 -0.0003467433 -0.00011823969 -410.24078 0 220371 -410.24078 -410.24078 1.6206954e-06 -3.9014298e-06 5.2301496e-06 3.5333663e-06 -410.24078 0 Loop time of 0.725827 on 1 procs for 634 steps with 116 atoms 85.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.240584765 -410.24077634 -410.24077634 Force two-norm initial, final = 0.186102 6.4409e-09 Force max component initial, final = 0.162015 4.47618e-09 Final line search alpha, max atom move = 1 4.47618e-09 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62043 | 0.62043 | 0.62043 | 0.0 | 85.48 Neigh | 0.034384 | 0.034384 | 0.034384 | 0.0 | 4.74 Comm | 0.017313 | 0.017313 | 0.017313 | 0.0 | 2.39 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00059462 | 0.00059462 | 0.00059462 | 0.0 | 0.08 Other | | 0.05296 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 220371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220371 -410.26708 -410.26708 -104.64465 112.25907 -122.65214 -303.54088 -410.26708 0 220400 -410.26753 -410.26753 -6.3978741 -14.130749 -17.277456 12.214582 -410.26753 0 220500 -410.26757 -410.26757 -0.96835184 -1.4091689 -0.18572147 -1.3101651 -410.26757 0 220600 -410.26757 -410.26757 1.0260391 0.13734911 1.2786168 1.6621514 -410.26757 0 220700 -410.26757 -410.26757 0.40547456 0.49910795 0.14784134 0.56947439 -410.26757 0 220800 -410.26757 -410.26757 -0.04123942 -0.3409111 -0.022455171 0.23964801 -410.26757 0 220900 -410.26757 -410.26757 3.4515884e-05 0.00012090386 -0.00035026154 0.00033290534 -410.26757 0 221000 -410.26757 -410.26757 6.0805105e-06 1.8997072e-05 -4.7021051e-06 3.9465643e-06 -410.26757 0 221100 -410.26757 -410.26757 2.6054126e-07 2.7153471e-07 3.9136532e-07 1.1872376e-07 -410.26757 0 221200 -410.26757 -410.26757 -9.3474954e-10 -3.2854083e-09 -1.4394997e-09 1.9206593e-09 -410.26757 0 221229 -410.26757 -410.26757 -4.8319828e-10 -3.9272167e-10 -8.3498255e-10 -2.2189062e-10 -410.26757 0 Loop time of 0.93144 on 1 procs for 858 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.267078493 -410.267568469 -410.267568469 Force two-norm initial, final = 0.308743 1.81325e-12 Force max component initial, final = 0.259778 7.14569e-13 Final line search alpha, max atom move = 1 7.14569e-13 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76657 | 0.76657 | 0.76657 | 0.0 | 82.30 Neigh | 0.02425 | 0.02425 | 0.02425 | 0.0 | 2.60 Comm | 0.024058 | 0.024058 | 0.024058 | 0.0 | 2.58 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.0007925 | 0.0007925 | 0.0007925 | 0.0 | 0.09 Other | | 0.1156 | | | 12.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 221229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221229 -410.30306 -410.30306 -132.14641 165.106 -166.31141 -395.23381 -410.30306 0 221300 -410.30388 -410.30388 17.54806 19.272479 17.390867 15.980835 -410.30388 0 221400 -410.30389 -410.30389 0.50673421 0.62177235 0.0007408272 0.89768944 -410.30389 0 221500 -410.30389 -410.30389 0.079283466 0.071787944 0.022125203 0.14393725 -410.30389 0 221600 -410.30389 -410.30389 0.014041882 -0.10994352 -0.050313766 0.20238293 -410.30389 0 221700 -410.30389 -410.30389 2.4198114e-05 3.8551767e-05 -0.00011048995 0.00014453253 -410.30389 0 221800 -410.30389 -410.30389 2.9733731e-06 1.8406491e-06 1.0984681e-06 5.981002e-06 -410.30389 0 221900 -410.30389 -410.30389 7.7168378e-08 1.0202463e-07 -7.63738e-09 1.3711788e-07 -410.30389 0 221977 -410.30389 -410.30389 -5.3628941e-10 3.7282452e-09 2.0963238e-09 -7.4334372e-09 -410.30389 0 Loop time of 0.992183 on 1 procs for 748 steps with 116 atoms 79.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.303060367 -410.303886593 -410.303886593 Force two-norm initial, final = 0.408987 7.94521e-12 Force max component initial, final = 0.338221 6.36161e-12 Final line search alpha, max atom move = 1 6.36161e-12 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85156 | 0.85156 | 0.85156 | 0.0 | 85.83 Neigh | 0.021744 | 0.021744 | 0.021744 | 0.0 | 2.19 Comm | 0.02207 | 0.02207 | 0.02207 | 0.0 | 2.22 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00076079 | 0.00076079 | 0.00076079 | 0.0 | 0.08 Other | | 0.09589 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 221977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221977 -410.34507 -410.34507 -106.50949 272.35532 -193.87445 -398.00933 -410.34507 0 222000 -410.34598 -410.34598 26.777756 23.535278 49.633602 7.164387 -410.34598 0 222100 -410.3461 -410.3461 5.5561804 4.9132188 1.5236581 10.231664 -410.3461 0 222200 -410.3461 -410.3461 -0.022705113 0.28260496 0.060377722 -0.41109802 -410.3461 0 222300 -410.3461 -410.3461 -0.083521008 -0.12341557 -0.084912487 -0.042234964 -410.3461 0 222400 -410.3461 -410.3461 -0.0067857863 -0.16768586 0.046590011 0.10073849 -410.3461 0 222500 -410.3461 -410.3461 5.6946725e-05 0.0033637 0.00034030085 -0.0035331606 -410.3461 0 222597 -410.3461 -410.3461 0.00066978154 0.00059986939 0.0005773364 0.00083213882 -410.3461 0 Loop time of 0.701567 on 1 procs for 620 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 = -410.345067405 -410.346102313 -410.346102313 Force two-norm initial, final = 0.461509 1.24892e-06 Force max component initial, final = 0.340558 7.121e-07 Final line search alpha, max atom move = 1 7.121e-07 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6036 | 0.6036 | 0.6036 | 0.0 | 86.04 Neigh | 0.015496 | 0.015496 | 0.015496 | 0.0 | 2.21 Comm | 0.01982 | 0.01982 | 0.01982 | 0.0 | 2.83 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.00066948 | 0.00066948 | 0.00066948 | 0.0 | 0.10 Other | | 0.06185 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 31 Dangerous builds = 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 : 222597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222597 -410.38968 -410.38968 -127.04416 298.269 -222.91856 -456.48292 -410.38968 0 222600 -410.38985 -410.38985 43.801958 -203.74606 294.51522 40.636709 -410.38985 0 222700 -410.39084 -410.39084 -4.7151453 9.231327 -6.6702766 -16.706486 -410.39084 0 222800 -410.39086 -410.39086 -5.6153693 -7.3993111 -6.3343266 -3.1124702 -410.39086 0 222900 -410.39086 -410.39086 0.052677528 -0.53504258 0.22477513 0.46830003 -410.39086 0 223000 -410.39086 -410.39086 -0.059135986 -0.06383191 -0.052888134 -0.060687912 -410.39086 0 223053 -410.39086 -410.39086 0.0010802423 0.000622281 0.0014552042 0.0011632416 -410.39086 0 Loop time of 0.898164 on 1 procs for 456 steps with 116 atoms 61.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.389676122 -410.390862562 -410.390862562 Force two-norm initial, final = 0.520989 2.56391e-06 Force max component initial, final = 0.390548 1.24505e-06 Final line search alpha, max atom move = 1 1.24505e-06 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74948 | 0.74948 | 0.74948 | 0.0 | 83.45 Neigh | 0.052385 | 0.052385 | 0.052385 | 0.0 | 5.83 Comm | 0.02656 | 0.02656 | 0.02656 | 0.0 | 2.96 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.0005486 | 0.0005486 | 0.0005486 | 0.0 | 0.06 Other | | 0.06909 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 100 Dangerous builds = 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 : 223053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223053 -410.43287 -410.43287 -120.73828 323.38184 -250.78673 -434.80994 -410.43287 0 223100 -410.43397 -410.43397 -80.772115 -107.00888 -64.284214 -71.023252 -410.43397 0 223200 -410.43401 -410.43401 -0.73388513 2.5740067 -0.0757318 -4.6999303 -410.43401 0 223300 -410.43401 -410.43401 -0.21847945 -0.22092145 -0.13322546 -0.30129144 -410.43401 0 223400 -410.43401 -410.43401 0.021599625 0.31060471 -0.15145588 -0.09434996 -410.43401 0 223500 -410.43401 -410.43401 0.074389444 0.019541445 0.10521868 0.098408212 -410.43401 0 223600 -410.43401 -410.43401 0.00053069543 0.00048676513 0.00049249537 0.00061282578 -410.43401 0 223700 -410.43401 -410.43401 4.8353733e-05 5.6119468e-05 4.4042047e-05 4.4899686e-05 -410.43401 0 223793 -410.43401 -410.43401 1.4985184e-07 8.7133444e-08 1.4730635e-07 2.1511572e-07 -410.43401 0 Loop time of 1.5813 on 1 procs for 740 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.432866104 -410.434012251 -410.434012251 Force two-norm initial, final = 0.526083 6.39084e-10 Force max component initial, final = 0.371966 1.84048e-10 Final line search alpha, max atom move = 1 1.84048e-10 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3461 | 1.3461 | 1.3461 | 0.0 | 85.13 Neigh | 0.054558 | 0.054558 | 0.054558 | 0.0 | 3.45 Comm | 0.022391 | 0.022391 | 0.022391 | 0.0 | 1.42 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00079489 | 0.00079489 | 0.00079489 | 0.0 | 0.05 Other | | 0.1573 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 223793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223793 -410.46851 -410.46851 -89.292806 339.78917 -268.4654 -339.20218 -410.46851 0 223800 -410.46906 -410.46906 -46.188674 -32.93771 -23.649822 -81.978489 -410.46906 0 223900 -410.46922 -410.46922 9.2219594 9.2362925 9.2411594 9.1884264 -410.46922 0 224000 -410.46923 -410.46923 1.0662091 3.6279272 -2.1278904 1.6985905 -410.46923 0 224100 -410.46923 -410.46923 1.9572902 1.8227128 1.7825108 2.2666471 -410.46923 0 224200 -410.46923 -410.46923 -0.036817877 -0.068082317 0.0071716322 -0.049542948 -410.46923 0 224300 -410.46923 -410.46923 -0.0020205849 -0.0017268292 -0.0028163788 -0.0015185468 -410.46923 0 224400 -410.46923 -410.46923 -5.0526191e-05 -4.8012003e-05 -4.6210763e-05 -5.7355805e-05 -410.46923 0 224403 -410.46923 -410.46923 4.7480857e-06 7.5908682e-06 3.9156008e-06 2.7377881e-06 -410.46923 0 Loop time of 1.31885 on 1 procs for 610 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.468508465 -410.469232422 -410.469232422 Force two-norm initial, final = 0.480992 1.55001e-08 Force max component initial, final = 0.290646 6.4905e-09 Final line search alpha, max atom move = 1 6.4905e-09 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0786 | 1.0786 | 1.0786 | 0.0 | 81.78 Neigh | 0.070357 | 0.070357 | 0.070357 | 0.0 | 5.33 Comm | 0.044186 | 0.044186 | 0.044186 | 0.0 | 3.35 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00069857 | 0.00069857 | 0.00069857 | 0.0 | 0.05 Other | | 0.1248 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 64 Dangerous builds = 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 : 224403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224403 -410.48852 -410.48852 -60.65045 310.95303 -276.00086 -216.90352 -410.48852 0 224500 -410.48883 -410.48883 1.6435704 -1.1536864 4.9120352 1.1723623 -410.48883 0 224600 -410.48883 -410.48883 -0.36178996 -0.33020475 -0.37272083 -0.38244431 -410.48883 0 224700 -410.48883 -410.48883 0.087241625 -0.033467893 0.25960082 0.035591947 -410.48883 0 224800 -410.48883 -410.48883 2.1355845e-05 -0.00043733708 0.00046118821 4.0216408e-05 -410.48883 0 224900 -410.48883 -410.48883 1.2584208e-06 1.4086676e-06 2.299439e-06 6.7155866e-08 -410.48883 0 225000 -410.48883 -410.48883 -1.1578689e-08 -1.5526259e-08 -6.1827613e-09 -1.3027046e-08 -410.48883 0 225003 -410.48883 -410.48883 -5.0395856e-09 -3.8771891e-09 -9.6579372e-09 -1.5836305e-09 -410.48883 0 Loop time of 1.24554 on 1 procs for 600 steps with 116 atoms 52.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.4885178 -410.488829694 -410.488829694 Force two-norm initial, final = 0.405471 9.89078e-12 Force max component initial, final = 0.265961 8.26191e-12 Final line search alpha, max atom move = 1 8.26191e-12 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0028 | 1.0028 | 1.0028 | 0.0 | 80.51 Neigh | 0.059108 | 0.059108 | 0.059108 | 0.0 | 4.75 Comm | 0.034117 | 0.034117 | 0.034117 | 0.0 | 2.74 Output | 0.0094359 | 0.0094359 | 0.0094359 | 0.0 | 0.76 Modify | 0.00065303 | 0.00065303 | 0.00065303 | 0.0 | 0.05 Other | | 0.1395 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 38 Dangerous builds = 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 : 225003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225003 -410.48768 -410.48768 -12.964651 264.18394 -271.461 -31.61689 -410.48768 0 225100 -410.48775 -410.48775 1.6526696 1.4183499 0.86127897 2.6783798 -410.48775 0 225200 -410.48775 -410.48775 0.38242048 -0.43858926 0.84201643 0.74383426 -410.48775 0 225300 -410.48775 -410.48775 0.34353911 0.14130124 0.38870478 0.5006113 -410.48775 0 225400 -410.48775 -410.48775 -0.00090568426 -0.0089518791 0.028107492 -0.021872665 -410.48775 0 225500 -410.48775 -410.48775 0.0063308233 0.032407183 0.0025576117 -0.015972324 -410.48775 0 225513 -410.48775 -410.48775 -0.0038190311 -0.0034196311 -0.0032466127 -0.0047908495 -410.48775 0 Loop time of 0.531549 on 1 procs for 510 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 = -410.487678421 -410.487748526 -410.487748526 Force two-norm initial, final = 0.325534 6.26458e-06 Force max component initial, final = 0.232171 4.09747e-06 Final line search alpha, max atom move = 1 4.09747e-06 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46545 | 0.46545 | 0.46545 | 0.0 | 87.56 Neigh | 0.0033302 | 0.0033302 | 0.0033302 | 0.0 | 0.63 Comm | 0.014379 | 0.014379 | 0.014379 | 0.0 | 2.71 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00051045 | 0.00051045 | 0.00051045 | 0.0 | 0.10 Other | | 0.04779 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 225513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225513 -410.46294 -410.46294 62.58132 202.00133 -242.94499 228.68762 -410.46294 0 225600 -410.46339 -410.46339 4.1794564 6.3658796 3.8650308 2.3074588 -410.46339 0 225700 -410.4634 -410.4634 1.3131336 0.72430966 2.0642271 1.1508642 -410.4634 0 225800 -410.4634 -410.4634 0.463668 -0.36319876 0.25260993 1.5015928 -410.4634 0 225900 -410.4634 -410.4634 0.39821815 -0.18221316 0.35440258 1.022465 -410.4634 0 226000 -410.4634 -410.4634 -0.0015988854 -0.00053004566 -0.0019062305 -0.0023603801 -410.4634 0 226100 -410.4634 -410.4634 9.3817492e-07 -2.4880737e-05 -3.7790629e-05 6.548589e-05 -410.4634 0 226127 -410.4634 -410.4634 -8.401723e-09 3.5535582e-07 -2.418969e-05 2.3809129e-05 -410.4634 0 Loop time of 1.02751 on 1 procs for 614 steps with 116 atoms 65.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.462938265 -410.463401869 -410.463401869 Force two-norm initial, final = 0.343216 2.93638e-08 Force max component initial, final = 0.20778 2.06937e-08 Final line search alpha, max atom move = 1 2.06937e-08 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87901 | 0.87901 | 0.87901 | 0.0 | 85.55 Neigh | 0.032158 | 0.032158 | 0.032158 | 0.0 | 3.13 Comm | 0.0345 | 0.0345 | 0.0345 | 0.0 | 3.36 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00071955 | 0.00071955 | 0.00071955 | 0.0 | 0.07 Other | | 0.08099 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 226127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226127 -410.4135 -410.4135 185.51661 144.07962 -185.73054 598.20076 -410.4135 0 226200 -410.4151 -410.4151 -31.960466 -44.312356 -10.494853 -41.074189 -410.4151 0 226300 -410.41512 -410.41512 0.91009649 -1.2316045 0.7991744 3.1627196 -410.41512 0 226400 -410.41512 -410.41512 0.19883637 0.066355648 0.033452937 0.49670052 -410.41512 0 226500 -410.41512 -410.41512 -0.046611913 -0.039242192 -0.05587637 -0.044717176 -410.41512 0 226600 -410.41512 -410.41512 -0.00029195471 0.0018995086 -0.0022622046 -0.00051316815 -410.41512 0 226670 -410.41512 -410.41512 -2.4652366e-05 -2.2396087e-05 7.8818891e-05 -0.0001303799 -410.41512 0 Loop time of 0.606381 on 1 procs for 543 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.413498684 -410.415122149 -410.415122149 Force two-norm initial, final = 0.571845 1.34067e-07 Force max component initial, final = 0.511641 1.11498e-07 Final line search alpha, max atom move = 1 1.11498e-07 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50953 | 0.50953 | 0.50953 | 0.0 | 84.03 Neigh | 0.026397 | 0.026397 | 0.026397 | 0.0 | 4.35 Comm | 0.017492 | 0.017492 | 0.017492 | 0.0 | 2.88 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00052071 | 0.00052071 | 0.00052071 | 0.0 | 0.09 Other | | 0.05232 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 226670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226670 -410.342 -410.342 222.69804 34.785718 -142.86981 776.17822 -410.342 0 226700 -410.34482 -410.34482 5.2580095 -13.546401 11.909101 17.411328 -410.34482 0 226800 -410.34504 -410.34504 -1.7145784 5.4044435 -5.2267188 -5.32146 -410.34504 0 226900 -410.34504 -410.34504 3.2339737 5.3656093 0.64090678 3.695405 -410.34504 0 227000 -410.34504 -410.34504 -0.14304495 -1.4138416 0.21912195 0.76558484 -410.34504 0 227100 -410.34504 -410.34504 0.069776202 0.14824359 0.19497813 -0.13389311 -410.34504 0 227200 -410.34504 -410.34504 1.9739236e-05 9.8446679e-05 0.0002177043 -0.00025693327 -410.34504 0 227300 -410.34504 -410.34504 9.1598569e-07 8.5735398e-07 1.5475636e-06 3.4303948e-07 -410.34504 0 227400 -410.34504 -410.34504 -4.6394431e-07 -3.7350597e-07 -2.918996e-07 -7.2642737e-07 -410.34504 0 227500 -410.34504 -410.34504 5.4014023e-09 -4.2170583e-09 2.4876979e-08 -4.4557143e-09 -410.34504 0 227573 -410.34504 -410.34504 -1.9989682e-09 -1.9213302e-09 -2.2374829e-09 -1.8380914e-09 -410.34504 0 Loop time of 1.59748 on 1 procs for 903 steps with 116 atoms 59.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.342001856 -410.345041742 -410.345041742 Force two-norm initial, final = 0.711317 3.15564e-12 Force max component initial, final = 0.663958 1.91453e-12 Final line search alpha, max atom move = 1 1.91453e-12 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3957 | 1.3957 | 1.3957 | 0.0 | 87.37 Neigh | 0.033428 | 0.033428 | 0.033428 | 0.0 | 2.09 Comm | 0.027063 | 0.027063 | 0.027063 | 0.0 | 1.69 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00087881 | 0.00087881 | 0.00087881 | 0.0 | 0.06 Other | | 0.1402 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 74 Dangerous builds = 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 : 227573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227573 -410.25536 -410.25536 292.17612 -21.006425 -81.070443 978.60524 -410.25536 0 227600 -410.25954 -410.25954 85.272385 37.719835 211.99137 6.1059532 -410.25954 0 227700 -410.25992 -410.25992 -5.6870451 -9.6011835 3.6267581 -11.08671 -410.25992 0 227800 -410.25992 -410.25992 3.744375 3.7637479 4.0252335 3.4441437 -410.25992 0 227900 -410.25992 -410.25992 0.001659371 0.089200779 -0.14720039 0.062977723 -410.25992 0 228000 -410.25992 -410.25992 -0.0011436456 -0.0017283323 -0.00216483 0.00046222559 -410.25992 0 228100 -410.25992 -410.25992 -2.5917536e-05 -3.2297201e-05 -3.9821464e-05 -5.6339445e-06 -410.25992 0 228152 -410.25992 -410.25992 -1.4038251e-06 -2.6237808e-06 -3.7492072e-07 -1.2127739e-06 -410.25992 0 Loop time of 0.731931 on 1 procs for 579 steps with 116 atoms 78.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.255362932 -410.259921072 -410.259921072 Force two-norm initial, final = 0.884111 2.50723e-09 Force max component initial, final = 0.837274 2.24574e-09 Final line search alpha, max atom move = 1 2.24574e-09 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61858 | 0.61858 | 0.61858 | 0.0 | 84.51 Neigh | 0.031807 | 0.031807 | 0.031807 | 0.0 | 4.35 Comm | 0.033469 | 0.033469 | 0.033469 | 0.0 | 4.57 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.02 Modify | 0.00053525 | 0.00053525 | 0.00053525 | 0.0 | 0.07 Other | | 0.04743 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 Neighbor list builds = 73 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 : 228152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228152 -410.16026 -410.16026 302.77932 -126.59356 -64.790534 1099.722 -410.16026 0 228200 -410.16566 -410.16566 14.471465 24.072885 12.772177 6.5693336 -410.16566 0 228300 -410.16578 -410.16578 1.4919195 1.8639894 1.6625761 0.94919303 -410.16578 0 228400 -410.16578 -410.16578 -0.70850703 -1.0511353 -0.10227551 -0.97211023 -410.16578 0 228500 -410.16578 -410.16578 0.0010271581 0.016048819 0.023202495 -0.03616984 -410.16578 0 228600 -410.16578 -410.16578 -4.8420234e-08 2.3068491e-06 2.1223118e-06 -4.5744216e-06 -410.16578 0 228700 -410.16578 -410.16578 6.2193792e-09 2.1939915e-08 1.1535793e-08 -1.481757e-08 -410.16578 0 228750 -410.16578 -410.16578 5.5136358e-09 4.6572109e-09 1.5865781e-08 -3.9820845e-09 -410.16578 0 Loop time of 0.842015 on 1 procs for 598 steps with 116 atoms 69.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.160256627 -410.165783485 -410.165783485 Force two-norm initial, final = 0.996414 1.85274e-11 Force max component initial, final = 0.941124 1.35814e-11 Final line search alpha, max atom move = 1 1.35814e-11 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68031 | 0.68031 | 0.68031 | 0.0 | 80.80 Neigh | 0.025684 | 0.025684 | 0.025684 | 0.0 | 3.05 Comm | 0.017225 | 0.017225 | 0.017225 | 0.0 | 2.05 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00057244 | 0.00057244 | 0.00057244 | 0.0 | 0.07 Other | | 0.1181 | | | 14.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 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 : 228750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228750 -410.0627 -410.0627 320.45474 -170.71075 -28.387174 1160.4621 -410.0627 0 228800 -410.06849 -410.06849 -9.9316791 3.7266058 -10.317249 -23.204394 -410.06849 0 228900 -410.06867 -410.06867 3.0077965 0.84008197 0.74427818 7.4390292 -410.06867 0 229000 -410.06867 -410.06867 1.8086208 -0.86059356 4.9202885 1.3661675 -410.06867 0 229100 -410.06867 -410.06867 0.12132467 0.17472773 -0.095554464 0.28480074 -410.06867 0 229200 -410.06867 -410.06867 0.0068099723 -0.0031623168 0.020077938 0.003514296 -410.06867 0 229300 -410.06867 -410.06867 0.00025133086 -0.00063965752 0.00016981511 0.001223835 -410.06867 0 229400 -410.06867 -410.06867 4.2480454e-06 1.4793065e-05 -9.0535358e-06 7.0046072e-06 -410.06867 0 229500 -410.06867 -410.06867 -8.8796595e-08 5.7568998e-07 8.8891986e-07 -1.7309996e-06 -410.06867 0 229600 -410.06867 -410.06867 -1.0652893e-08 -7.3939556e-09 8.9656267e-09 -3.3530351e-08 -410.06867 0 229700 -410.06867 -410.06867 -5.9520984e-10 -6.0685771e-10 -4.3382891e-09 3.1595173e-09 -410.06867 0 229752 -410.06867 -410.06867 1.0691076e-09 1.2118596e-09 4.2050737e-10 1.5749558e-09 -410.06867 0 Loop time of 1.8547 on 1 procs for 1002 steps with 116 atoms 54.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.062695695 -410.068670235 -410.068670235 Force two-norm initial, final = 1.05286 2.05762e-12 Force max component initial, final = 0.99336 1.34787e-12 Final line search alpha, max atom move = 1 1.34787e-12 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5957 | 1.5957 | 1.5957 | 0.0 | 86.03 Neigh | 0.11637 | 0.11637 | 0.11637 | 0.0 | 6.27 Comm | 0.028911 | 0.028911 | 0.028911 | 0.0 | 1.56 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.0010052 | 0.0010052 | 0.0010052 | 0.0 | 0.05 Other | | 0.1126 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 94 Dangerous builds = 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 : 229752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229752 -409.96832 -409.96832 339.12831 -188.26895 37.759119 1167.8948 -409.96832 0 229800 -409.9743 -409.9743 -7.861431 -8.8323632 -22.760697 8.0087674 -409.9743 0 229900 -409.97461 -409.97461 -45.563852 -10.114519 -44.204919 -82.372119 -409.97461 0 230000 -409.97462 -409.97462 -2.3614267 -1.9636287 -3.9786817 -1.1419696 -409.97462 0 230100 -409.97462 -409.97462 -0.025691099 -0.016400371 -0.026427665 -0.034245261 -409.97462 0 230113 -409.97462 -409.97462 8.3706192e-06 -4.4610805e-05 6.5242181e-05 4.4804807e-06 -409.97462 0 Loop time of 0.414297 on 1 procs for 361 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.968315972 -409.974617271 -409.974617271 Force two-norm initial, final = 1.0605 1.73543e-06 Force max component initial, final = 1 3.63368e-07 Final line search alpha, max atom move = 1 3.63368e-07 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33537 | 0.33537 | 0.33537 | 0.0 | 80.95 Neigh | 0.033769 | 0.033769 | 0.033769 | 0.0 | 8.15 Comm | 0.012273 | 0.012273 | 0.012273 | 0.0 | 2.96 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00035381 | 0.00035381 | 0.00035381 | 0.0 | 0.09 Other | | 0.03245 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 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 : 230113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230113 -409.88378 -409.88378 376.18091 -114.68941 70.778878 1172.4532 -409.88378 0 230200 -409.88952 -409.88952 66.713825 77.183776 15.326336 107.63136 -409.88952 0 230300 -409.88958 -409.88958 -1.3700312 -0.99772504 -1.9354218 -1.1769467 -409.88958 0 230400 -409.88958 -409.88958 0.075843498 0.099069885 0.083998945 0.044461665 -409.88958 0 230500 -409.88958 -409.88958 0.006950687 0.045237352 -0.04252417 0.018138878 -409.88958 0 230600 -409.88958 -409.88958 0.0034229285 0.024291257 -0.014067775 4.5303426e-05 -409.88958 0 230700 -409.88958 -409.88958 0.0054784135 0.0084806385 0.0060100883 0.0019445136 -409.88958 0 230800 -409.88958 -409.88958 0.00065865845 0.00072402794 0.0028018165 -0.0015498691 -409.88958 0 230900 -409.88958 -409.88958 -1.5233622e-06 -1.4437623e-06 -1.8205904e-06 -1.305734e-06 -409.88958 0 231000 -409.88958 -409.88958 1.5428596e-09 7.3812024e-10 3.0121358e-09 8.7832265e-10 -409.88958 0 231040 -409.88958 -409.88958 2.3754815e-09 1.9456405e-09 5.1204596e-09 6.0344479e-11 -409.88958 0 Loop time of 1.55198 on 1 procs for 927 steps with 116 atoms 60.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.883775763 -409.889582388 -409.889582388 Force two-norm initial, final = 1.05406 4.8082e-12 Force max component initial, final = 1.00426 4.38724e-12 Final line search alpha, max atom move = 1 4.38724e-12 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3962 | 1.3962 | 1.3962 | 0.0 | 89.96 Neigh | 0.041782 | 0.041782 | 0.041782 | 0.0 | 2.69 Comm | 0.034931 | 0.034931 | 0.034931 | 0.0 | 2.25 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.01 Modify | 0.00089669 | 0.00089669 | 0.00089669 | 0.0 | 0.06 Other | | 0.07801 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 231040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231040 -409.81048 -409.81048 259.03944 -190.93497 11.67943 956.37386 -409.81048 0 231100 -409.81428 -409.81428 18.329451 21.394303 12.823 20.77105 -409.81428 0 231200 -409.81437 -409.81437 0.69912086 0.45451446 0.84006775 0.80278036 -409.81437 0 231300 -409.81437 -409.81437 -0.057775284 -0.11254365 -0.067252959 0.0064707612 -409.81437 0 231400 -409.81437 -409.81437 -0.022919548 -0.025548118 -0.020784135 -0.022426391 -409.81437 0 231500 -409.81437 -409.81437 -9.3831289e-05 0.00024772071 0.00038691089 -0.00091612547 -409.81437 0 231600 -409.81437 -409.81437 -1.2866555e-06 -1.6000494e-05 4.3554044e-05 -3.1413517e-05 -409.81437 0 231700 -409.81437 -409.81437 -2.3649137e-08 -1.039614e-07 3.8213283e-07 -3.4911884e-07 -409.81437 0 231800 -409.81437 -409.81437 -6.1458435e-09 -4.9212897e-08 2.8928677e-08 1.8466891e-09 -409.81437 0 231900 -409.81437 -409.81437 -5.910202e-09 -8.1847929e-09 -8.3593313e-09 -1.1864819e-09 -409.81437 0 231923 -409.81437 -409.81437 1.3005754e-09 7.348691e-10 2.0630036e-09 1.1038535e-09 -409.81437 0 Loop time of 1.82234 on 1 procs for 883 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.810480143 -409.814371505 -409.814371505 Force two-norm initial, final = 0.872441 2.31164e-12 Force max component initial, final = 0.81947 1.76808e-12 Final line search alpha, max atom move = 1 1.76808e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5182 | 1.5182 | 1.5182 | 0.0 | 83.31 Neigh | 0.072059 | 0.072059 | 0.072059 | 0.0 | 3.95 Comm | 0.045648 | 0.045648 | 0.045648 | 0.0 | 2.50 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.01 Modify | 0.00088096 | 0.00088096 | 0.00088096 | 0.0 | 0.05 Other | | 0.1853 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 57 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 231923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231923 -409.74689 -409.74689 207.91326 -182.32098 -7.8940875 813.95486 -409.74689 0 232000 -409.74969 -409.74969 -6.2413436 -16.03478 0.26946629 -2.9587171 -409.74969 0 232100 -409.74972 -409.74972 -3.9841238 -1.6199584 -4.3587379 -5.9736752 -409.74972 0 232200 -409.74972 -409.74972 -4.8889317 -5.8253512 -4.0464747 -4.7949692 -409.74972 0 232300 -409.74973 -409.74973 26.116996 29.509445 28.663672 20.177872 -409.74973 0 232400 -409.74973 -409.74973 -0.80011154 -1.1309808 -1.2082928 -0.061060996 -409.74973 0 232500 -409.74973 -409.74973 -0.32326992 0.39445324 -0.72317481 -0.64108818 -409.74973 0 232600 -409.74973 -409.74973 -0.30846665 -0.30937681 -0.53719023 -0.078832905 -409.74973 0 232700 -409.74973 -409.74973 -0.26728784 -0.02385272 -0.68276816 -0.09524265 -409.74973 0 232800 -409.74973 -409.74973 -0.013673391 -0.047921194 -0.02856977 0.035470792 -409.74973 0 232900 -409.74973 -409.74973 -0.0078285828 -0.0077634688 -0.0043740907 -0.011348189 -409.74973 0 233000 -409.74973 -409.74973 -4.2012848e-05 -0.0020165449 0.0018030846 8.7421685e-05 -409.74973 0 233100 -409.74973 -409.74973 1.1593933e-08 7.1673543e-08 -1.3505387e-08 -2.3386357e-08 -409.74973 0 233200 -409.74973 -409.74973 -1.1677149e-08 -7.6227238e-09 -1.3936841e-08 -1.3471883e-08 -409.74973 0 233300 -409.74973 -409.74973 2.240834e-09 3.9777576e-10 3.879498e-09 2.4452283e-09 -409.74973 0 233314 -409.74973 -409.74973 1.5263217e-09 -4.1131535e-10 3.0000135e-09 1.990267e-09 -409.74973 0 Loop time of 2.20101 on 1 procs for 1391 steps with 116 atoms 63.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.746891068 -409.749730795 -409.749730795 Force two-norm initial, final = 0.745597 3.92918e-12 Force max component initial, final = 0.697619 2.57174e-12 Final line search alpha, max atom move = 1 2.57174e-12 Iterations, force evaluations = 1391 2782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7759 | 1.7759 | 1.7759 | 0.0 | 80.69 Neigh | 0.10348 | 0.10348 | 0.10348 | 0.0 | 4.70 Comm | 0.081092 | 0.081092 | 0.081092 | 0.0 | 3.68 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.01 Modify | 0.015038 | 0.015038 | 0.015038 | 0.0 | 0.68 Other | | 0.2252 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 82 Dangerous builds = 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 : 233314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233314 -409.69556 -409.69556 145.42351 -168.918 -42.953514 648.14204 -409.69556 0 233400 -409.69733 -409.69733 -17.636766 -1.5035651 -55.757506 4.3507742 -409.69733 0 233500 -409.69734 -409.69734 -0.4392507 -0.42632476 -0.4527392 -0.43868814 -409.69734 0 233600 -409.69734 -409.69734 -0.0023598625 0.0071109602 -0.0122447 -0.0019458476 -409.69734 0 233700 -409.69734 -409.69734 -0.0011572989 -0.0012951418 -0.0010333222 -0.0011434326 -409.69734 0 233800 -409.69734 -409.69734 1.7404129e-07 1.7521449e-07 5.7268165e-08 2.8964122e-07 -409.69734 0 233835 -409.69734 -409.69734 -1.2284991e-09 5.9776249e-09 -3.1528938e-09 -6.5102283e-09 -409.69734 0 Loop time of 0.716212 on 1 procs for 521 steps with 116 atoms 74.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.69555624 -409.69734024 -409.69734024 Force two-norm initial, final = 0.599122 8.22595e-12 Force max component initial, final = 0.55563 5.58037e-12 Final line search alpha, max atom move = 1 5.58037e-12 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61409 | 0.61409 | 0.61409 | 0.0 | 85.74 Neigh | 0.026375 | 0.026375 | 0.026375 | 0.0 | 3.68 Comm | 0.015525 | 0.015525 | 0.015525 | 0.0 | 2.17 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00050044 | 0.00050044 | 0.00050044 | 0.0 | 0.07 Other | | 0.05962 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19546 ave 19546 max 19546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19546 Ave neighs/atom = 168.5 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 233835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233835 -409.65652 -409.65652 141.76448 -100.9168 12.756736 513.4535 -409.65652 0 233900 -409.65762 -409.65762 25.255975 6.6880212 52.874826 16.205078 -409.65762 0 234000 -409.65765 -409.65765 -0.72358468 -1.1879128 0.0043386509 -0.98717988 -409.65765 0 234100 -409.65765 -409.65765 0.34704772 0.2063246 0.11885274 0.71596582 -409.65765 0 234200 -409.65765 -409.65765 0.0034208477 -0.02398233 -0.016540857 0.05078573 -409.65765 0 234300 -409.65765 -409.65765 -8.3231287e-05 -0.0018527369 0.0013168489 0.00028619415 -409.65765 0 234400 -409.65765 -409.65765 -0.00018818781 -0.00037899287 -0.00037999628 0.00019442571 -409.65765 0 234500 -409.65765 -409.65765 -7.2995657e-06 -2.238885e-07 -5.9661925e-06 -1.5708616e-05 -409.65765 0 234600 -409.65765 -409.65765 -4.3607134e-09 -8.4551854e-08 3.5113335e-08 3.6356379e-08 -409.65765 0 234642 -409.65765 -409.65765 3.75502e-10 3.0204003e-09 -2.8478174e-10 -1.6091125e-09 -409.65765 0 Loop time of 1.27456 on 1 procs for 807 steps with 116 atoms 64.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.65651783 -409.657646798 -409.657646798 Force two-norm initial, final = 0.467697 4.85954e-12 Force max component initial, final = 0.440238 2.59029e-12 Final line search alpha, max atom move = 1 2.59029e-12 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0316 | 1.0316 | 1.0316 | 0.0 | 80.94 Neigh | 0.058722 | 0.058722 | 0.058722 | 0.0 | 4.61 Comm | 0.034616 | 0.034616 | 0.034616 | 0.0 | 2.72 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00077105 | 0.00077105 | 0.00077105 | 0.0 | 0.06 Other | | 0.1487 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19538 ave 19538 max 19538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19538 Ave neighs/atom = 168.431 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 : 234642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234642 -409.63009 -409.63009 94.173095 -65.758479 6.5170015 341.76076 -409.63009 0 234700 -409.63059 -409.63059 -14.65665 -24.164452 -10.493452 -9.3120449 -409.63059 0 234800 -409.6306 -409.6306 -0.0062920668 -0.27967612 0.35945726 -0.098657349 -409.6306 0 234900 -409.6306 -409.6306 -0.0063377976 -0.01427933 -0.0045315992 -0.00020246392 -409.6306 0 235000 -409.6306 -409.6306 -3.8368868e-06 -4.1832298e-05 4.385492e-05 -1.3533282e-05 -409.6306 0 235100 -409.6306 -409.6306 4.972654e-08 5.6692817e-08 3.4083347e-08 5.8403454e-08 -409.6306 0 235161 -409.6306 -409.6306 -3.8156576e-09 1.4173306e-09 -3.1732011e-09 -9.6911022e-09 -409.6306 0 Loop time of 1.11903 on 1 procs for 519 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.630093615 -409.630602241 -409.630602241 Force two-norm initial, final = 0.311075 9.81733e-12 Force max component initial, final = 0.293073 8.31018e-12 Final line search alpha, max atom move = 1 8.31018e-12 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9603 | 0.9603 | 0.9603 | 0.0 | 85.82 Neigh | 0.029888 | 0.029888 | 0.029888 | 0.0 | 2.67 Comm | 0.015428 | 0.015428 | 0.015428 | 0.0 | 1.38 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.01 Modify | 0.00054955 | 0.00054955 | 0.00054955 | 0.0 | 0.05 Other | | 0.1128 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19546 ave 19546 max 19546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19546 Ave neighs/atom = 168.5 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 235161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235161 -409.61693 -409.61693 92.049419 71.612884 2.8950575 201.64031 -409.61693 0 235200 -409.61711 -409.61711 -8.3393299 -3.9566804 -12.837624 -8.2236848 -409.61711 0 235300 -409.61712 -409.61712 -0.40195372 0.43369903 -0.029419392 -1.6101408 -409.61712 0 235400 -409.61712 -409.61712 -0.48986691 -1.1375644 1.1456917 -1.4777281 -409.61712 0 235500 -409.61712 -409.61712 -0.10278076 -0.046255213 -0.35455702 0.09246996 -409.61712 0 235529 -409.61712 -409.61712 -0.084454068 -0.11259347 -0.046391413 -0.094377318 -409.61712 0 Loop time of 0.514371 on 1 procs for 368 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.616928594 -409.617116208 -409.617116208 Force two-norm initial, final = 0.190947 0.000178354 Force max component initial, final = 0.172932 9.65676e-05 Final line search alpha, max atom move = 1 9.65676e-05 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40851 | 0.40851 | 0.40851 | 0.0 | 79.42 Neigh | 0.041115 | 0.041115 | 0.041115 | 0.0 | 7.99 Comm | 0.011794 | 0.011794 | 0.011794 | 0.0 | 2.29 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.08 Other | | 0.05245 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 235529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235529 -409.61715 -409.61715 0.18580427 2.8226896 -2.11872 -0.14655673 -409.61715 0 235600 -409.61716 -409.61716 -0.19815829 -0.13574228 -0.37850788 -0.08022471 -409.61716 0 235700 -409.61716 -409.61716 -0.14579541 -0.21381701 -0.092273573 -0.13129563 -409.61716 0 235800 -409.61716 -409.61716 -0.0050694349 -0.0076943346 -0.0065972807 -0.00091668925 -409.61716 0 235900 -409.61716 -409.61716 2.7784703e-06 -0.00026786119 0.00026703652 9.160075e-06 -409.61716 0 236000 -409.61716 -409.61716 1.9621635e-08 -5.2043552e-10 3.0254815e-08 2.9130527e-08 -409.61716 0 236021 -409.61716 -409.61716 -2.2622886e-09 -3.6046005e-10 -1.6316418e-09 -4.7947641e-09 -409.61716 0 Loop time of 0.587206 on 1 procs for 492 steps with 116 atoms 87.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.61714724 -409.617156257 -409.617156257 Force two-norm initial, final = 0.0119248 7.04364e-12 Force max component initial, final = 0.00412851 4.11248e-12 Final line search alpha, max atom move = 1 4.11248e-12 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52401 | 0.52401 | 0.52401 | 0.0 | 89.24 Neigh | 0.0024571 | 0.0024571 | 0.0024571 | 0.0 | 0.42 Comm | 0.01405 | 0.01405 | 0.01405 | 0.0 | 2.39 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.02 Modify | 0.00051117 | 0.00051117 | 0.00051117 | 0.0 | 0.09 Other | | 0.04609 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19530 ave 19530 max 19530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19530 Ave neighs/atom = 168.362 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 : 236021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236021 -409.63052 -409.63052 -92.62174 -70.306861 -6.8747963 -200.68356 -409.63052 0 236100 -409.63071 -409.63071 -2.425989 -3.5196192 -0.22903595 -3.5293117 -409.63071 0 236200 -409.63071 -409.63071 -0.074584836 0.076139536 -0.29190938 -0.0079846613 -409.63071 0 236300 -409.63071 -409.63071 0.0084148217 0.012856806 0.0031058505 0.0092818081 -409.63071 0 236400 -409.63071 -409.63071 -9.9700538e-07 7.8739877e-06 7.9471035e-06 -1.8812107e-05 -409.63071 0 236431 -409.63071 -409.63071 3.2157603e-09 3.6554762e-07 3.3798151e-07 -6.9388185e-07 -409.63071 0 Loop time of 0.624989 on 1 procs for 410 steps with 116 atoms 67.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.630520982 -409.630707892 -409.630707892 Force two-norm initial, final = 0.189728 2.10581e-09 Force max component initial, final = 0.172127 5.95132e-10 Final line search alpha, max atom move = 0.5 2.97566e-10 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5401 | 0.5401 | 0.5401 | 0.0 | 86.42 Neigh | 0.022947 | 0.022947 | 0.022947 | 0.0 | 3.67 Comm | 0.011815 | 0.011815 | 0.011815 | 0.0 | 1.89 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.01 Modify | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 0.07 Other | | 0.04964 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 236431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236431 -409.6573 -409.6573 -92.525242 66.31443 -10.306563 -333.58359 -409.6573 0 236500 -409.6578 -409.6578 -1.94271 1.3774198 -8.4319032 1.2263533 -409.6578 0 236600 -409.6578 -409.6578 -0.75830994 -0.9722114 1.3463715 -2.6490899 -409.6578 0 236700 -409.6578 -409.6578 -0.074885356 -0.52768183 -0.18488416 0.48790992 -409.6578 0 236800 -409.6578 -409.6578 0.066950785 -0.025721021 0.22299491 0.0035784637 -409.6578 0 236900 -409.6578 -409.6578 0.00038200724 0.0049886902 -0.0013573849 -0.0024852836 -409.6578 0 236992 -409.6578 -409.6578 5.2361286e-06 2.4805323e-05 -4.7276918e-05 3.8179981e-05 -409.6578 0 Loop time of 0.597741 on 1 procs for 561 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.657299337 -409.657800659 -409.657800659 Force two-norm initial, final = 0.304004 5.78784e-08 Force max component initial, final = 0.28609 4.05423e-08 Final line search alpha, max atom move = 1 4.05423e-08 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50918 | 0.50918 | 0.50918 | 0.0 | 85.18 Neigh | 0.018669 | 0.018669 | 0.018669 | 0.0 | 3.12 Comm | 0.017013 | 0.017013 | 0.017013 | 0.0 | 2.85 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.0006032 | 0.0006032 | 0.0006032 | 0.0 | 0.10 Other | | 0.05218 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 35 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 : 236992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236992 -409.69641 -409.69641 -132.89525 101.15455 -11.924907 -487.9154 -409.69641 0 237000 -409.69718 -409.69718 -3.7675412 48.447186 -35.041384 -24.708426 -409.69718 0 237100 -409.69749 -409.69749 -0.57529988 -5.8896629 -0.97725654 5.1410198 -409.69749 0 237200 -409.6975 -409.6975 1.6307239 2.7649245 -0.33236354 2.4596108 -409.6975 0 237300 -409.6975 -409.6975 -0.10086738 -0.018211615 0.23898843 -0.52337895 -409.6975 0 237400 -409.6975 -409.6975 0.0052224991 -0.050005116 0.055850305 0.0098223081 -409.6975 0 237500 -409.6975 -409.6975 2.49639e-05 -4.0527487e-05 0.00010160283 1.3816355e-05 -409.6975 0 237600 -409.6975 -409.6975 -8.0995125e-08 1.9263807e-06 -2.3689647e-06 1.9959856e-07 -409.6975 0 237640 -409.6975 -409.6975 -2.188832e-08 -3.9076736e-08 -4.2413576e-08 1.5825352e-08 -409.6975 0 Loop time of 0.943241 on 1 procs for 648 steps with 116 atoms 76.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.696407338 -409.697497404 -409.697497404 Force two-norm initial, final = 0.445214 8.63727e-11 Force max component initial, final = 0.418405 3.63665e-11 Final line search alpha, max atom move = 1 3.63665e-11 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79986 | 0.79986 | 0.79986 | 0.0 | 84.80 Neigh | 0.037195 | 0.037195 | 0.037195 | 0.0 | 3.94 Comm | 0.032415 | 0.032415 | 0.032415 | 0.0 | 3.44 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.02 Modify | 0.00073361 | 0.00073361 | 0.00073361 | 0.0 | 0.08 Other | | 0.07288 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 72 Dangerous builds = 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 : 237640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237640 -409.74813 -409.74813 -126.45009 170.07286 51.974264 -601.39739 -409.74813 0 237700 -409.74976 -409.74976 -6.5219892 -39.608993 22.014362 -1.9713368 -409.74976 0 237800 -409.74982 -409.74982 4.5874104 1.5121464 5.1367582 7.1133265 -409.74982 0 237900 -409.74982 -409.74982 0.00073095659 -0.0028292471 0.0083283121 -0.0033061953 -409.74982 0 237966 -409.74982 -409.74982 0.003428216 0.0038449581 0.0034503006 0.0029893894 -409.74982 0 Loop time of 0.391004 on 1 procs for 326 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.748133807 -409.749823978 -409.749823978 Force two-norm initial, final = 0.559361 5.19778e-06 Force max component initial, final = 0.515642 3.29578e-06 Final line search alpha, max atom move = 1 3.29578e-06 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30811 | 0.30811 | 0.30811 | 0.0 | 78.80 Neigh | 0.037282 | 0.037282 | 0.037282 | 0.0 | 9.54 Comm | 0.012457 | 0.012457 | 0.012457 | 0.0 | 3.19 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.01 Modify | 0.00035071 | 0.00035071 | 0.00035071 | 0.0 | 0.09 Other | | 0.03275 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 237966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237966 -409.81162 -409.81162 -200.04839 162.80301 -6.9423743 -756.0058 -409.81162 0 238000 -409.81419 -409.81419 -15.983256 -31.756478 -9.540061 -6.6532278 -409.81419 0 238100 -409.81431 -409.81431 1.0366526 -3.5934872 5.0215438 1.681901 -409.81431 0 238200 -409.81432 -409.81432 -0.33711164 0.07466353 0.36711489 -1.4531133 -409.81432 0 238300 -409.81432 -409.81432 -0.085471904 -0.19669064 -0.0022924752 -0.057432594 -409.81432 0 238400 -409.81432 -409.81432 -0.00032721908 0.00015039058 -0.0032428524 0.0021108046 -409.81432 0 238435 -409.81432 -409.81432 0.00023755149 -3.6728391e-05 9.0640679e-05 0.00065874219 -409.81432 0 Loop time of 0.661592 on 1 procs for 469 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.81162342 -409.814316523 -409.814316523 Force two-norm initial, final = 0.691114 8.77966e-07 Force max component initial, final = 0.648098 5.64781e-07 Final line search alpha, max atom move = 1 5.64781e-07 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55226 | 0.55226 | 0.55226 | 0.0 | 83.47 Neigh | 0.027752 | 0.027752 | 0.027752 | 0.0 | 4.19 Comm | 0.015483 | 0.015483 | 0.015483 | 0.0 | 2.34 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00046515 | 0.00046515 | 0.00046515 | 0.0 | 0.07 Other | | 0.06553 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 238435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238435 -409.88561 -409.88561 -234.93435 175.45594 -12.339289 -867.91969 -409.88561 0 238500 -409.88928 -409.88928 22.930421 69.566512 -20.927148 20.151898 -409.88928 0 238600 -409.88933 -409.88933 0.0064671348 -0.1873852 -0.24978926 0.45657586 -409.88933 0 238700 -409.88934 -409.88934 1.4899693 0.20304832 1.7209083 2.5459513 -409.88934 0 238800 -409.88934 -409.88934 0.55177329 0.57040357 0.567477 0.5174393 -409.88934 0 238900 -409.88934 -409.88934 0.000217621 0.0051697225 -0.0070434738 0.0025266143 -409.88934 0 239000 -409.88934 -409.88934 -6.510092e-07 -1.2537463e-05 -1.5884164e-06 1.2172852e-05 -409.88934 0 239100 -409.88934 -409.88934 -7.4791068e-06 -3.1027186e-06 -1.063213e-05 -8.7024724e-06 -409.88934 0 239200 -409.88934 -409.88934 -4.3688011e-09 2.1808861e-08 -5.6340077e-08 2.1424813e-08 -409.88934 0 239266 -409.88934 -409.88934 6.3370203e-09 3.5510723e-09 4.5422567e-09 1.0917732e-08 -409.88934 0 Loop time of 1.61658 on 1 procs for 831 steps with 116 atoms 52.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.885613433 -409.889335796 -409.889335796 Force two-norm initial, final = 0.792144 1.13814e-11 Force max component initial, final = 0.743871 9.35861e-12 Final line search alpha, max atom move = 1 9.35861e-12 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3513 | 1.3513 | 1.3513 | 0.0 | 83.59 Neigh | 0.079463 | 0.079463 | 0.079463 | 0.0 | 4.92 Comm | 0.061509 | 0.061509 | 0.061509 | 0.0 | 3.80 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00081658 | 0.00081658 | 0.00081658 | 0.0 | 0.05 Other | | 0.1234 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 239266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239266 -409.97023 -409.97023 -308.1344 116.26492 -21.074168 -1019.594 -409.97023 0 239300 -409.97503 -409.97503 52.489664 156.11699 -111.48399 112.83599 -409.97503 0 239400 -409.97543 -409.97543 -2.2555182 0.23952164 -11.566806 4.5607295 -409.97543 0 239500 -409.97543 -409.97543 2.8198576 1.4591098 0.88027601 6.120187 -409.97543 0 239600 -409.97544 -409.97544 0.86644652 1.1302358 1.1973152 0.27178862 -409.97544 0 239700 -409.97544 -409.97544 0.01943222 0.089217805 -0.10207273 0.071151584 -409.97544 0 239800 -409.97544 -409.97544 -0.04659581 -0.069097184 -0.0014852062 -0.06920504 -409.97544 0 239900 -409.97544 -409.97544 1.7265888e-05 -0.00069526703 0.00027533498 0.00047172971 -409.97544 0 240000 -409.97544 -409.97544 4.4290146e-05 0.0002361005 -0.00017116686 6.7936791e-05 -409.97544 0 240100 -409.97544 -409.97544 9.2204534e-09 -1.9783593e-08 -2.1446105e-09 4.9589563e-08 -409.97544 0 240200 -409.97544 -409.97544 4.1857858e-10 7.6805362e-09 -7.3459692e-10 -5.6902036e-09 -409.97544 0 240235 -409.97544 -409.97544 4.8111706e-09 7.7047065e-09 4.1677454e-09 2.5610598e-09 -409.97544 0 Loop time of 1.39673 on 1 procs for 969 steps with 116 atoms 77.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.970227358 -409.975436825 -409.975436825 Force two-norm initial, final = 0.917474 7.90406e-12 Force max component initial, final = 0.873621 6.59813e-12 Final line search alpha, max atom move = 1 6.59813e-12 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2137 | 1.2137 | 1.2137 | 0.0 | 86.89 Neigh | 0.039581 | 0.039581 | 0.039581 | 0.0 | 2.83 Comm | 0.031477 | 0.031477 | 0.031477 | 0.0 | 2.25 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.02 Modify | 0.0010531 | 0.0010531 | 0.0010531 | 0.0 | 0.08 Other | | 0.1107 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 80 Dangerous builds = 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 : 240235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240235 -410.06544 -410.06544 -314.79582 167.01255 -52.100017 -1059.3 -410.06544 0 240300 -410.07082 -410.07082 -34.466111 -20.581159 -113.26583 30.448654 -410.07082 0 240400 -410.071 -410.071 1.5781566 1.6806176 -1.5435347 4.5973869 -410.071 0 240500 -410.071 -410.071 1.8411629 1.2587351 0.85496463 3.409789 -410.071 0 240600 -410.07101 -410.07101 -0.14286526 0.18262177 -0.34167586 -0.26954169 -410.07101 0 240700 -410.07101 -410.07101 -0.47983977 -0.4496667 -0.68503624 -0.30481636 -410.07101 0 240800 -410.07101 -410.07101 -0.16612945 -0.086653925 -0.24106201 -0.17067242 -410.07101 0 240900 -410.07101 -410.07101 -0.010336314 -0.02931345 0.015434088 -0.017129579 -410.07101 0 241000 -410.07101 -410.07101 -0.034116338 -0.022738263 -0.026163524 -0.053447227 -410.07101 0 241038 -410.07101 -410.07101 -0.000596514 -0.00042963801 -0.00033805118 -0.0010218528 -410.07101 0 Loop time of 1.66217 on 1 procs for 803 steps with 116 atoms 52.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.065439321 -410.071005945 -410.071005945 Force two-norm initial, final = 0.96103 4.32445e-06 Force max component initial, final = 0.907303 1.12288e-06 Final line search alpha, max atom move = 1 1.12288e-06 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4066 | 1.4066 | 1.4066 | 0.0 | 84.63 Neigh | 0.05769 | 0.05769 | 0.05769 | 0.0 | 3.47 Comm | 0.078438 | 0.078438 | 0.078438 | 0.0 | 4.72 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00084472 | 0.00084472 | 0.00084472 | 0.0 | 0.05 Other | | 0.1184 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 81 Dangerous builds = 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 : 241038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241038 -410.16388 -410.16388 -292.78068 150.15319 30.887727 -1059.3829 -410.16388 0 241100 -410.16929 -410.16929 -21.39562 -67.365374 -25.075178 28.253693 -410.16929 0 241200 -410.16944 -410.16944 18.850522 13.02083 37.809666 5.72107 -410.16944 0 241300 -410.16945 -410.16945 4.9830619 6.6343734 3.0537197 5.2610927 -410.16945 0 241400 -410.16945 -410.16945 -0.0011925193 -0.010010085 0.025269047 -0.01883652 -410.16945 0 241455 -410.16945 -410.16945 -0.00022823812 -0.004626806 0.0019038004 0.0020382913 -410.16945 0 Loop time of 0.593886 on 1 procs for 417 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.163881492 -410.169446061 -410.169446061 Force two-norm initial, final = 0.958768 6.22175e-06 Force max component initial, final = 0.907084 3.95958e-06 Final line search alpha, max atom move = 1 3.95958e-06 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47226 | 0.47226 | 0.47226 | 0.0 | 79.52 Neigh | 0.047803 | 0.047803 | 0.047803 | 0.0 | 8.05 Comm | 0.016258 | 0.016258 | 0.016258 | 0.0 | 2.74 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.01 Modify | 0.00045872 | 0.00045872 | 0.00045872 | 0.0 | 0.08 Other | | 0.05702 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 94 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 241455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241455 -410.26006 -410.26006 -244.1045 137.85915 61.545377 -931.71804 -410.26006 0 241500 -410.26482 -410.26482 78.061408 66.679205 57.365332 110.13969 -410.26482 0 241600 -410.26512 -410.26512 -1.5528753 -2.6301295 -2.7903254 0.76182889 -410.26512 0 241700 -410.26513 -410.26513 0.14431698 -0.84241395 -0.84855991 2.1239248 -410.26513 0 241800 -410.26513 -410.26513 1.1633083 2.0487229 0.145591 1.295611 -410.26513 0 241900 -410.26513 -410.26513 0.00033318096 0.0044204542 0.0024902055 -0.0059111168 -410.26513 0 241901 -410.26513 -410.26513 -0.10755328 -0.12526499 -0.086325475 -0.11106938 -410.26513 0 Loop time of 0.584139 on 1 procs for 446 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.260058992 -410.265129941 -410.265129941 Force two-norm initial, final = 0.851161 0.000161552 Force max component initial, final = 0.797544 0.000107174 Final line search alpha, max atom move = 1 0.000107174 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4505 | 0.4505 | 0.4505 | 0.0 | 77.12 Neigh | 0.072209 | 0.072209 | 0.072209 | 0.0 | 12.36 Comm | 0.016998 | 0.016998 | 0.016998 | 0.0 | 2.91 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00047421 | 0.00047421 | 0.00047421 | 0.0 | 0.08 Other | | 0.04387 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 114 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 241901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241901 -410.3483 -410.3483 -232.79385 53.918356 75.287751 -827.58766 -410.3483 0 242000 -410.35225 -410.35225 -58.039794 -44.535009 -71.660144 -57.924228 -410.35225 0 242100 -410.35227 -410.35227 -0.26893675 -0.057554412 0.78064294 -1.5298988 -410.35227 0 242200 -410.35227 -410.35227 2.8061503 2.5941815 3.4312281 2.3930413 -410.35227 0 242300 -410.35227 -410.35227 -0.62125885 -0.39994065 -1.6753269 0.21149101 -410.35227 0 242400 -410.35227 -410.35227 0.0024834594 0.01497872 0.0053996459 -0.012927988 -410.35227 0 242500 -410.35227 -410.35227 0.0050533907 0.010503323 0.0059885036 -0.001331655 -410.35227 0 242600 -410.35227 -410.35227 -0.00071941983 -0.00091248198 0.00033538074 -0.0015811582 -410.35227 0 242700 -410.35227 -410.35227 5.9248151e-08 1.4366908e-08 2.8603591e-09 1.6051719e-07 -410.35227 0 242793 -410.35227 -410.35227 -1.4254844e-08 5.7401541e-09 -3.3962563e-08 -1.4542124e-08 -410.35227 0 Loop time of 1.03712 on 1 procs for 892 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.348297183 -410.35226999 -410.35226999 Force two-norm initial, final = 0.75387 3.25097e-11 Force max component initial, final = 0.708222 2.90569e-11 Final line search alpha, max atom move = 1 2.90569e-11 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88078 | 0.88078 | 0.88078 | 0.0 | 84.93 Neigh | 0.028671 | 0.028671 | 0.028671 | 0.0 | 2.76 Comm | 0.03871 | 0.03871 | 0.03871 | 0.0 | 3.73 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.02 Modify | 0.00091577 | 0.00091577 | 0.00091577 | 0.0 | 0.09 Other | | 0.08787 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 60 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 242793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242793 -410.4223 -410.4223 -188.06593 -18.870539 116.85281 -662.18008 -410.4223 0 242800 -410.42426 -410.42426 -25.522847 -27.967591 -49.019259 0.41831035 -410.42426 0 242900 -410.42501 -410.42501 -14.03141 -0.22735204 -33.687626 -8.179253 -410.42501 0 243000 -410.42502 -410.42502 -0.049622732 -0.33731858 2.5634883 -2.3750379 -410.42502 0 243100 -410.42502 -410.42502 -0.032427056 -0.56396938 0.16625443 0.30043378 -410.42502 0 243200 -410.42502 -410.42502 -0.0020132199 0.026026053 -0.039868525 0.0078028123 -410.42502 0 243300 -410.42502 -410.42502 -0.00012537926 0.00085674238 -1.3290298e-05 -0.0012195899 -410.42502 0 243400 -410.42502 -410.42502 -4.6134477e-06 -7.7331403e-06 -7.1075009e-06 1.0002979e-06 -410.42502 0 243500 -410.42502 -410.42502 2.0799401e-07 -7.0991614e-07 -1.472257e-06 2.8061552e-06 -410.42502 0 243600 -410.42502 -410.42502 4.6072404e-09 1.1723742e-08 -3.9543302e-08 4.1641281e-08 -410.42502 0 243700 -410.42502 -410.42502 1.6672824e-09 2.9687668e-09 5.9511854e-09 -3.9181048e-09 -410.42502 0 243800 -410.42502 -410.42502 2.3029831e-09 -4.0569138e-10 3.3832207e-09 3.93142e-09 -410.42502 0 243900 -410.42502 -410.42502 3.0520542e-09 2.8348896e-09 2.600346e-09 3.7209271e-09 -410.42502 0 243902 -410.42502 -410.42502 -3.6152443e-09 -3.1842402e-09 -3.2364867e-09 -4.4250061e-09 -410.42502 0 Loop time of 1.78679 on 1 procs for 1109 steps with 116 atoms 65.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.422303551 -410.425019229 -410.425019229 Force two-norm initial, final = 0.609941 5.6054e-12 Force max component initial, final = 0.566553 3.78668e-12 Final line search alpha, max atom move = 1 3.78668e-12 Iterations, force evaluations = 1109 2218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5779 | 1.5779 | 1.5779 | 0.0 | 88.31 Neigh | 0.040287 | 0.040287 | 0.040287 | 0.0 | 2.25 Comm | 0.046399 | 0.046399 | 0.046399 | 0.0 | 2.60 Output | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.01 Modify | 0.0011647 | 0.0011647 | 0.0011647 | 0.0 | 0.07 Other | | 0.1208 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 82 Dangerous builds = 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 : 243902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243902 -410.47545 -410.47545 -128.10204 -96.104165 181.70075 -469.90271 -410.47545 0 244000 -410.47675 -410.47675 1.1245275 1.9709166 0.32124007 1.0814258 -410.47675 0 244100 -410.47675 -410.47675 0.50085436 0.45780089 0.48673009 0.55803209 -410.47675 0 244200 -410.47675 -410.47675 0.048595701 0.091472714 -0.022171317 0.076485706 -410.47675 0 244300 -410.47675 -410.47675 -0.012209788 -0.0123487 -0.015364032 -0.0089166331 -410.47675 0 244400 -410.47675 -410.47675 -8.736021e-05 6.7989811e-05 3.5783308e-05 -0.00036585375 -410.47675 0 244500 -410.47675 -410.47675 -1.3218527e-07 -1.0951337e-07 -3.3749324e-07 5.0450813e-08 -410.47675 0 244600 -410.47675 -410.47675 -4.3401794e-10 4.7779453e-10 1.2031514e-10 -1.9001635e-09 -410.47675 0 244629 -410.47675 -410.47675 6.5196931e-10 7.4386736e-10 1.5736289e-09 -3.6158833e-10 -410.47675 0 Loop time of 0.96792 on 1 procs for 727 steps with 116 atoms 74.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.475453004 -410.476746643 -410.476746643 Force two-norm initial, final = 0.460817 2.20261e-12 Force max component initial, final = 0.40197 1.34579e-12 Final line search alpha, max atom move = 1 1.34579e-12 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84416 | 0.84416 | 0.84416 | 0.0 | 87.21 Neigh | 0.023226 | 0.023226 | 0.023226 | 0.0 | 2.40 Comm | 0.036608 | 0.036608 | 0.036608 | 0.0 | 3.78 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00070119 | 0.00070119 | 0.00070119 | 0.0 | 0.07 Other | | 0.06308 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 244629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244629 -410.5031 -410.5031 -81.231733 -202.02136 229.34796 -271.02179 -410.5031 0 244700 -410.50353 -410.50353 18.615094 24.22728 11.995799 19.622204 -410.50353 0 244800 -410.50354 -410.50354 0.015556868 1.1612221 0.70696525 -1.8215167 -410.50354 0 244900 -410.50354 -410.50354 0.12544582 0.10660409 0.099899428 0.16983395 -410.50354 0 245000 -410.50354 -410.50354 0.0098134113 0.017136576 0.013583736 -0.0012800777 -410.50354 0 245100 -410.50354 -410.50354 0.00073058145 -0.00094040769 -0.00012701957 0.0032591716 -410.50354 0 245200 -410.50354 -410.50354 8.4720475e-06 5.847322e-06 1.1253479e-05 8.3153413e-06 -410.50354 0 245300 -410.50354 -410.50354 4.6943431e-10 1.2976965e-08 7.86348e-09 -1.9432142e-08 -410.50354 0 245362 -410.50354 -410.50354 1.2793597e-08 -3.8854497e-09 5.6332158e-09 3.6633025e-08 -410.50354 0 Loop time of 1.4042 on 1 procs for 733 steps with 116 atoms 52.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.503098307 -410.503536558 -410.503536558 Force two-norm initial, final = 0.358 3.33042e-11 Force max component initial, final = 0.231817 3.13361e-11 Final line search alpha, max atom move = 1 3.13361e-11 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2562 | 1.2562 | 1.2562 | 0.0 | 89.46 Neigh | 0.016735 | 0.016735 | 0.016735 | 0.0 | 1.19 Comm | 0.021055 | 0.021055 | 0.021055 | 0.0 | 1.50 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.0007875 | 0.0007875 | 0.0007875 | 0.0 | 0.06 Other | | 0.1092 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 245362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245362 -410.50532 -410.50532 -4.5180696 -273.24593 265.89526 -6.2035421 -410.50532 0 245400 -410.50539 -410.50539 4.3199858 4.4193682 3.7220973 4.8184919 -410.50539 0 245500 -410.50539 -410.50539 0.41023991 0.14020328 1.0743583 0.016158161 -410.50539 0 245600 -410.50539 -410.50539 -0.20437525 0.49688372 0.033810862 -1.1438203 -410.50539 0 245700 -410.50539 -410.50539 0.07631202 -0.048043017 -0.32727041 0.60424948 -410.50539 0 245800 -410.50539 -410.50539 0.021313294 0.022200772 0.020082004 0.021657107 -410.50539 0 245900 -410.50539 -410.50539 -0.0029271426 -0.0049552291 -0.0019121806 -0.0019140181 -410.50539 0 246000 -410.50539 -410.50539 5.0635613e-06 4.7038325e-05 -7.6914656e-05 4.5067015e-05 -410.50539 0 246100 -410.50539 -410.50539 2.8832868e-09 -3.9674111e-08 2.2326702e-08 2.5997269e-08 -410.50539 0 246163 -410.50539 -410.50539 3.287665e-08 6.5559095e-08 2.6233068e-08 6.837786e-09 -410.50539 0 Loop time of 1.36372 on 1 procs for 801 steps with 116 atoms 56.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.50531932 -410.505394885 -410.505394885 Force two-norm initial, final = 0.32667 6.09947e-11 Force max component initial, final = 0.233704 5.60846e-11 Final line search alpha, max atom move = 1 5.60846e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1564 | 1.1564 | 1.1564 | 0.0 | 84.80 Neigh | 0.0052898 | 0.0052898 | 0.0052898 | 0.0 | 0.39 Comm | 0.02992 | 0.02992 | 0.02992 | 0.0 | 2.19 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00075579 | 0.00075579 | 0.00075579 | 0.0 | 0.06 Other | | 0.1712 | | | 12.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 246163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246163 -410.48547 -410.48547 55.609621 -326.57157 283.73514 209.6653 -410.48547 0 246200 -410.48576 -410.48576 -18.13125 -13.735039 -21.712729 -18.945983 -410.48576 0 246300 -410.48577 -410.48577 2.7100508 2.9073254 0.74076439 4.4820626 -410.48577 0 246400 -410.48577 -410.48577 -0.21664082 -0.1432853 -0.25449808 -0.25213909 -410.48577 0 246500 -410.48577 -410.48577 -0.51002721 -0.19520363 -0.67994919 -0.65492881 -410.48577 0 246600 -410.48577 -410.48577 -2.0853397e-05 0.0031018623 -2.9596954e-05 -0.0031348255 -410.48577 0 246700 -410.48577 -410.48577 0.00040005626 0.00092614142 0.00080745875 -0.0005334314 -410.48577 0 246800 -410.48577 -410.48577 1.7402606e-10 6.4381732e-07 -2.8513879e-06 2.2080927e-06 -410.48577 0 246900 -410.48577 -410.48577 1.3094232e-09 -2.3798097e-09 -6.030893e-09 1.2338972e-08 -410.48577 0 247000 -410.48577 -410.48577 3.7179624e-09 5.1529583e-09 5.8450164e-09 1.5591259e-10 -410.48577 0 247086 -410.48577 -410.48577 -2.0140092e-09 -2.1377268e-09 -2.834906e-09 -1.0693948e-09 -410.48577 0 Loop time of 1.2503 on 1 procs for 923 steps with 116 atoms 70.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.485465506 -410.485769066 -410.485769066 Force two-norm initial, final = 0.41561 3.3312e-12 Force max component initial, final = 0.279312 2.4242e-12 Final line search alpha, max atom move = 1 2.4242e-12 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0985 | 1.0985 | 1.0985 | 0.0 | 87.86 Neigh | 0.013499 | 0.013499 | 0.013499 | 0.0 | 1.08 Comm | 0.024539 | 0.024539 | 0.024539 | 0.0 | 1.96 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.0009234 | 0.0009234 | 0.0009234 | 0.0 | 0.07 Other | | 0.1127 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 34 Dangerous builds = 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 : 247086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247086 -410.44675 -410.44675 98.006337 13.109038 -80.173065 361.08304 -410.44675 0 247100 -410.44741 -410.44741 65.435933 133.17958 64.982018 -1.8537999 -410.44741 0 247200 -410.44752 -410.44752 -0.57134404 -2.9825144 -1.5472716 2.8157539 -410.44752 0 247300 -410.44752 -410.44752 0.18384174 0.17703469 0.23936866 0.13512186 -410.44752 0 247400 -410.44752 -410.44752 -0.015164003 -0.055745536 0.0055766596 0.0046768685 -410.44752 0 247500 -410.44752 -410.44752 -0.002556804 -0.01339598 -0.036184833 0.041910401 -410.44752 0 247559 -410.44752 -410.44752 5.3711758e-05 -0.0003475381 -4.5693561e-05 0.00055436693 -410.44752 0 Loop time of 0.841393 on 1 procs for 473 steps with 116 atoms 54.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.446747172 -410.447516109 -410.447516109 Force two-norm initial, final = 0.335096 1.0622e-06 Force max component initial, final = 0.308841 4.7411e-07 Final line search alpha, max atom move = 1 4.7411e-07 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74215 | 0.74215 | 0.74215 | 0.0 | 88.20 Neigh | 0.015067 | 0.015067 | 0.015067 | 0.0 | 1.79 Comm | 0.02933 | 0.02933 | 0.02933 | 0.0 | 3.49 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.01 Modify | 0.0004735 | 0.0004735 | 0.0004735 | 0.0 | 0.06 Other | | 0.05429 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 247559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247559 -410.40519 -410.40519 80.278669 -344.91014 234.81545 350.93069 -410.40519 0 247600 -410.40605 -410.40605 5.0797649 15.980684 2.8255907 -3.5669796 -410.40605 0 247700 -410.40608 -410.40608 -1.8289147 -2.6911974 -2.8526379 0.057091042 -410.40608 0 247800 -410.40608 -410.40608 -0.57813473 -1.3266769 -1.3533303 0.94560295 -410.40608 0 247900 -410.40608 -410.40608 0.76800303 0.65338046 0.71722486 0.93340377 -410.40608 0 248000 -410.40608 -410.40608 -0.052220625 -0.10233943 -0.010871903 -0.043450543 -410.40608 0 248100 -410.40608 -410.40608 -0.0074784549 -0.013382607 0.0017977697 -0.010850527 -410.40608 0 248200 -410.40608 -410.40608 -0.0011379301 -0.001132527 -0.00073917826 -0.0015420851 -410.40608 0 248300 -410.40608 -410.40608 -5.2624608e-08 3.4243667e-07 -3.6057192e-07 -1.3973857e-07 -410.40608 0 248400 -410.40608 -410.40608 -2.4013047e-08 6.308487e-08 -6.5580303e-08 -6.9543709e-08 -410.40608 0 248462 -410.40608 -410.40608 -1.3040311e-09 -1.8161882e-09 -5.4754233e-09 3.3795181e-09 -410.40608 0 Loop time of 0.914247 on 1 procs for 903 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 = -410.405191728 -410.406079016 -410.406079016 Force two-norm initial, final = 0.481523 6.80676e-12 Force max component initial, final = 0.300185 4.68313e-12 Final line search alpha, max atom move = 1 4.68313e-12 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78764 | 0.78764 | 0.78764 | 0.0 | 86.15 Neigh | 0.028482 | 0.028482 | 0.028482 | 0.0 | 3.12 Comm | 0.023955 | 0.023955 | 0.023955 | 0.0 | 2.62 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.0008595 | 0.0008595 | 0.0008595 | 0.0 | 0.09 Other | | 0.07315 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 248462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248462 -410.35591 -410.35591 104.88563 -340.98204 220.13471 435.50421 -410.35591 0 248500 -410.35713 -410.35713 2.163097 6.2054258 -0.036622337 0.32048734 -410.35713 0 248600 -410.3572 -410.3572 0.82864848 -0.47781732 1.0038444 1.9599184 -410.3572 0 248700 -410.3572 -410.3572 0.74475595 -0.53615786 1.079347 1.6910787 -410.3572 0 248800 -410.3572 -410.3572 -0.28627473 0.28491782 -0.2482025 -0.89553953 -410.3572 0 248900 -410.3572 -410.3572 -0.17928783 -0.32607687 0.11976526 -0.33155187 -410.3572 0 249000 -410.3572 -410.3572 -0.00032568769 -2.0158883e-05 -0.00047318015 -0.00048372404 -410.3572 0 249100 -410.3572 -410.3572 -0.0002897751 -0.00030055791 -0.00025660104 -0.00031216634 -410.3572 0 249200 -410.3572 -410.3572 1.6721712e-07 1.0596192e-07 2.0111124e-07 1.945782e-07 -410.3572 0 249283 -410.3572 -410.3572 -1.2961779e-09 -3.4942598e-09 -2.2437709e-09 1.8494971e-09 -410.3572 0 Loop time of 1.15846 on 1 procs for 821 steps with 116 atoms 67.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.355913969 -410.357197448 -410.357197448 Force two-norm initial, final = 0.528875 5.27921e-12 Force max component initial, final = 0.372555 2.99037e-12 Final line search alpha, max atom move = 1 2.99037e-12 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98902 | 0.98902 | 0.98902 | 0.0 | 85.37 Neigh | 0.017703 | 0.017703 | 0.017703 | 0.0 | 1.53 Comm | 0.041253 | 0.041253 | 0.041253 | 0.0 | 3.56 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.01 Modify | 0.00074959 | 0.00074959 | 0.00074959 | 0.0 | 0.06 Other | | 0.1096 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 39 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 : 249283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249283 -410.30544 -410.30544 129.04409 -310.90246 205.42851 492.60623 -410.30544 0 249300 -410.30665 -410.30665 41.42449 38.987198 42.39791 42.888361 -410.30665 0 249400 -410.30678 -410.30678 -5.7467312 -13.668006 13.701745 -17.273933 -410.30678 0 249500 -410.30678 -410.30678 -1.0007494 -1.8167021 -1.0464619 -0.13908417 -410.30678 0 249600 -410.30678 -410.30678 0.24640616 -0.22090292 0.87212718 0.087994222 -410.30678 0 249700 -410.30678 -410.30678 0.0073812339 -0.0080773367 0.0095570826 0.020663956 -410.30678 0 249800 -410.30678 -410.30678 1.4843874e-05 -2.6564084e-05 -5.521127e-05 0.00012630697 -410.30678 0 249900 -410.30678 -410.30678 1.3348244e-06 1.1280854e-06 -1.1602993e-06 4.0366871e-06 -410.30678 0 250000 -410.30678 -410.30678 -1.0523886e-08 -1.9075376e-09 1.2761128e-09 -3.0940234e-08 -410.30678 0 250100 -410.30678 -410.30678 2.6945591e-09 5.0027205e-09 -1.852068e-10 3.2661635e-09 -410.30678 0 250115 -410.30678 -410.30678 -3.919599e-09 -5.2765793e-09 -5.9253241e-09 -5.5689361e-10 -410.30678 0 Loop time of 0.935969 on 1 procs for 832 steps with 116 atoms 90.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.305438767 -410.306781777 -410.306781777 Force two-norm initial, final = 0.54871 7.00613e-12 Force max component initial, final = 0.421449 5.06931e-12 Final line search alpha, max atom move = 1 5.06931e-12 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77209 | 0.77209 | 0.77209 | 0.0 | 82.49 Neigh | 0.052927 | 0.052927 | 0.052927 | 0.0 | 5.65 Comm | 0.024411 | 0.024411 | 0.024411 | 0.0 | 2.61 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.02 Modify | 0.000808 | 0.000808 | 0.000808 | 0.0 | 0.09 Other | | 0.08557 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 250115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250115 -410.25821 -410.25821 149.42391 -263.73537 190.52964 521.47745 -410.25821 0 250200 -410.2595 -410.2595 7.1406595 6.6190838 13.147822 1.6550726 -410.2595 0 250300 -410.25951 -410.25951 0.040041191 0.073226341 -0.052335517 0.099232749 -410.25951 0 250400 -410.25951 -410.25951 0.03688526 -0.00050943787 0.047691092 0.063474126 -410.25951 0 250500 -410.25951 -410.25951 -0.06954703 -0.12403023 0.01357488 -0.098185738 -410.25951 0 250600 -410.25951 -410.25951 -1.1556216e-05 -6.9290063e-07 -2.6855988e-05 -7.1197582e-06 -410.25951 0 250700 -410.25951 -410.25951 2.1739931e-09 5.1314342e-10 6.8866268e-09 -8.7779093e-10 -410.25951 0 250800 -410.25951 -410.25951 6.9494201e-09 8.3358677e-09 5.5009853e-09 7.0114072e-09 -410.25951 0 250821 -410.25951 -410.25951 1.5597854e-09 -2.778009e-10 2.6859283e-09 2.2712288e-09 -410.25951 0 Loop time of 0.994317 on 1 procs for 706 steps with 116 atoms 70.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.258211072 -410.259507833 -410.259507833 Force two-norm initial, final = 0.544557 4.02308e-12 Force max component initial, final = 0.446197 2.29826e-12 Final line search alpha, max atom move = 1 2.29826e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88138 | 0.88138 | 0.88138 | 0.0 | 88.64 Neigh | 0.019104 | 0.019104 | 0.019104 | 0.0 | 1.92 Comm | 0.019766 | 0.019766 | 0.019766 | 0.0 | 1.99 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00071955 | 0.00071955 | 0.00071955 | 0.0 | 0.07 Other | | 0.0732 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 44 Dangerous builds = 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 : 250821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250821 -410.21845 -410.21845 151.98892 -152.69522 157.74694 450.91504 -410.21845 0 250900 -410.21941 -410.21941 -4.4162204 -2.8279298 -2.1122885 -8.308443 -410.21941 0 251000 -410.21942 -410.21942 0.74995857 0.37180284 1.0465889 0.83148395 -410.21942 0 251100 -410.21942 -410.21942 -0.0010532678 0.0096036606 -0.00062785176 -0.012135612 -410.21942 0 251145 -410.21942 -410.21942 -0.00024107776 0.0051442818 -0.0030705682 -0.002796947 -410.21942 0 Loop time of 0.320547 on 1 procs for 324 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.218445696 -410.219421806 -410.219421806 Force two-norm initial, final = 0.44647 7.31066e-06 Force max component initial, final = 0.385871 4.40334e-06 Final line search alpha, max atom move = 1 4.40334e-06 Iterations, force evaluations = 324 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26196 | 0.26196 | 0.26196 | 0.0 | 81.72 Neigh | 0.023088 | 0.023088 | 0.023088 | 0.0 | 7.20 Comm | 0.0096931 | 0.0096931 | 0.0096931 | 0.0 | 3.02 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.02 Modify | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.09 Other | | 0.02546 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 251145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251145 -410.18897 -410.18897 103.06673 -136.53449 109.21324 336.52142 -410.18897 0 251200 -410.1895 -410.1895 -2.4628927 -10.104446 -2.1370089 4.8527773 -410.1895 0 251300 -410.18951 -410.18951 -0.048425098 -0.15689211 0.32980697 -0.31819016 -410.18951 0 251400 -410.18951 -410.18951 -0.0014799482 -0.0062327381 -0.012733547 0.01452644 -410.18951 0 251500 -410.18951 -410.18951 -2.7718029e-05 -2.5503272e-05 -2.1088182e-05 -3.6562634e-05 -410.18951 0 251600 -410.18951 -410.18951 2.3216917e-08 -1.0307318e-07 -6.7596669e-08 2.403206e-07 -410.18951 0 251679 -410.18951 -410.18951 -3.5723459e-09 -7.0228634e-09 -4.1896147e-09 4.9544029e-10 -410.18951 0 Loop time of 0.521003 on 1 procs for 534 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.188973339 -410.189512513 -410.189512513 Force two-norm initial, final = 0.337098 7.49327e-12 Force max component initial, final = 0.288017 6.0118e-12 Final line search alpha, max atom move = 1 6.0118e-12 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44543 | 0.44543 | 0.44543 | 0.0 | 85.50 Neigh | 0.016263 | 0.016263 | 0.016263 | 0.0 | 3.12 Comm | 0.01477 | 0.01477 | 0.01477 | 0.0 | 2.83 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00051904 | 0.00051904 | 0.00051904 | 0.0 | 0.10 Other | | 0.04393 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 38 Dangerous builds = 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 : 251679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251679 -410.16999 -410.16999 84.212001 -35.898472 66.384396 222.15008 -410.16999 0 251700 -410.17019 -410.17019 6.8508263 9.1575095 6.1445456 5.2504239 -410.17019 0 251800 -410.17022 -410.17022 -0.61101718 0.52110067 -1.2360472 -1.118105 -410.17022 0 251900 -410.17022 -410.17022 0.17034719 -0.029971958 -0.07627794 0.61729145 -410.17022 0 252000 -410.17022 -410.17022 0.15311163 -0.7000493 0.4329842 0.72639999 -410.17022 0 252100 -410.17022 -410.17022 0.030884259 -0.25012537 0.059556337 0.28322181 -410.17022 0 252177 -410.17022 -410.17022 -0.00023746974 0.00018163474 -0.00035665204 -0.00053739192 -410.17022 0 Loop time of 0.649048 on 1 procs for 498 steps with 116 atoms 74.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.169986249 -410.170216991 -410.170216991 Force two-norm initial, final = 0.209382 1.19781e-06 Force max component initial, final = 0.190148 4.59967e-07 Final line search alpha, max atom move = 1 4.59967e-07 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57201 | 0.57201 | 0.57201 | 0.0 | 88.13 Neigh | 0.015391 | 0.015391 | 0.015391 | 0.0 | 2.37 Comm | 0.013443 | 0.013443 | 0.013443 | 0.0 | 2.07 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.01 Modify | 0.0004642 | 0.0004642 | 0.0004642 | 0.0 | 0.07 Other | | 0.04766 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 252177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252177 -410.16329 -410.16329 44.870304 19.800991 24.856256 89.953665 -410.16329 0 252200 -410.16333 -410.16333 -23.994459 -0.82335275 -27.511413 -43.648612 -410.16333 0 252300 -410.16334 -410.16334 0.83033686 0.75077982 0.014656781 1.725574 -410.16334 0 252400 -410.16334 -410.16334 0.084236613 0.32962705 0.28049097 -0.35740818 -410.16334 0 252500 -410.16334 -410.16334 0.02044401 0.24556912 -0.12049909 -0.063737999 -410.16334 0 252600 -410.16334 -410.16334 1.6925125e-05 1.182651e-05 5.2924218e-06 3.3656444e-05 -410.16334 0 252700 -410.16334 -410.16334 1.9918185e-10 -7.8611675e-09 4.4480903e-09 4.0106227e-09 -410.16334 0 252800 -410.16334 -410.16334 3.9240862e-09 3.6399249e-09 3.2115541e-09 4.9207798e-09 -410.16334 0 252900 -410.16334 -410.16334 -3.2528155e-10 7.9834318e-10 2.388326e-09 -4.1625138e-09 -410.16334 0 252927 -410.16334 -410.16334 6.0860799e-10 2.2868572e-11 8.2538828e-10 9.7756713e-10 -410.16334 0 Loop time of 0.874534 on 1 procs for 750 steps with 116 atoms 83.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.163290218 -410.163336213 -410.163336213 Force two-norm initial, final = 0.0857005 1.87715e-12 Force max component initial, final = 0.0770008 8.36805e-13 Final line search alpha, max atom move = 1 8.36805e-13 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74743 | 0.74743 | 0.74743 | 0.0 | 85.47 Neigh | 0.0086751 | 0.0086751 | 0.0086751 | 0.0 | 0.99 Comm | 0.020368 | 0.020368 | 0.020368 | 0.0 | 2.33 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00071335 | 0.00071335 | 0.00071335 | 0.0 | 0.08 Other | | 0.0972 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 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 : 252927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252927 -410.16823 -410.16823 -35.94671 -15.075634 -22.753099 -70.011395 -410.16823 0 253000 -410.16827 -410.16827 -0.17187901 -1.0712089 4.6720031 -4.1164312 -410.16827 0 253100 -410.16827 -410.16827 0.457699 -0.092011293 -0.63830389 2.1034122 -410.16827 0 253200 -410.16827 -410.16827 0.23294393 -0.6655135 -0.3697347 1.73408 -410.16827 0 253300 -410.16827 -410.16827 0.41585672 0.53397548 0.34396474 0.36962993 -410.16827 0 253400 -410.16827 -410.16827 0.0057692703 0.020394001 -0.025379951 0.022293761 -410.16827 0 253458 -410.16827 -410.16827 0.00062433092 0.0006193154 0.00081411218 0.00043956517 -410.16827 0 Loop time of 0.657014 on 1 procs for 531 steps with 116 atoms 76.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.168233571 -410.168272666 -410.168272666 Force two-norm initial, final = 0.0690537 1.54999e-06 Force max component initial, final = 0.0599324 6.96888e-07 Final line search alpha, max atom move = 1 6.96888e-07 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57636 | 0.57636 | 0.57636 | 0.0 | 87.72 Neigh | 0.0035594 | 0.0035594 | 0.0035594 | 0.0 | 0.54 Comm | 0.013588 | 0.013588 | 0.013588 | 0.0 | 2.07 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00052023 | 0.00052023 | 0.00052023 | 0.0 | 0.08 Other | | 0.0629 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 253458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253458 -410.18535 -410.18535 -74.827424 38.000123 -63.120081 -199.36231 -410.18535 0 253500 -410.18555 -410.18555 13.220399 -3.8562373 14.872193 28.645243 -410.18555 0 253600 -410.18556 -410.18556 0.21623734 0.48463149 -0.23124256 0.3953231 -410.18556 0 253700 -410.18556 -410.18556 0.20946047 0.54633333 0.24933618 -0.1672881 -410.18556 0 253800 -410.18556 -410.18556 0.016866459 0.023372634 -0.0014311711 0.028657914 -410.18556 0 253900 -410.18556 -410.18556 -0.00040732398 -0.00052519235 -0.00055816807 -0.00013861152 -410.18556 0 253937 -410.18556 -410.18556 -3.6349134e-06 -2.2253018e-05 -2.90536e-06 1.4253638e-05 -410.18556 0 Loop time of 1.01453 on 1 procs for 479 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.185347957 -410.185557358 -410.185557358 Force two-norm initial, final = 0.190731 2.29937e-08 Force max component initial, final = 0.170656 1.90469e-08 Final line search alpha, max atom move = 1 1.90469e-08 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85284 | 0.85284 | 0.85284 | 0.0 | 84.06 Neigh | 0.03372 | 0.03372 | 0.03372 | 0.0 | 3.32 Comm | 0.026247 | 0.026247 | 0.026247 | 0.0 | 2.59 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00049877 | 0.00049877 | 0.00049877 | 0.0 | 0.05 Other | | 0.1011 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 28 Dangerous builds = 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 : 253937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253937 -410.21282 -410.21282 -87.536368 142.82949 -103.21894 -302.21965 -410.21282 0 254000 -410.2133 -410.2133 4.4956158 3.9626776 4.5966396 4.9275303 -410.2133 0 254100 -410.21331 -410.21331 -0.12824695 -0.31173511 0.52182995 -0.59483569 -410.21331 0 254200 -410.21331 -410.21331 -0.30579969 -0.22728065 -0.35032272 -0.33979571 -410.21331 0 254300 -410.21331 -410.21331 -0.050069555 -0.053483354 -0.044549227 -0.052176083 -410.21331 0 254400 -410.21331 -410.21331 -3.7032396e-07 -2.2371276e-06 -1.7052954e-06 2.8314511e-06 -410.21331 0 254500 -410.21331 -410.21331 -1.2856028e-07 5.6724436e-08 -2.6263074e-07 -1.7977455e-07 -410.21331 0 254600 -410.21331 -410.21331 -1.6459027e-09 -1.4730166e-09 -1.987082e-09 -1.4776094e-09 -410.21331 0 254657 -410.21331 -410.21331 -5.1522203e-10 -1.0657405e-09 -1.4389356e-09 9.5900999e-10 -410.21331 0 Loop time of 1.04789 on 1 procs for 720 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.212815427 -410.213308456 -410.213308456 Force two-norm initial, final = 0.311597 2.40354e-12 Force max component initial, final = 0.258686 1.23162e-12 Final line search alpha, max atom move = 1 1.23162e-12 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87407 | 0.87407 | 0.87407 | 0.0 | 83.41 Neigh | 0.025142 | 0.025142 | 0.025142 | 0.0 | 2.40 Comm | 0.019583 | 0.019583 | 0.019583 | 0.0 | 1.87 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00068283 | 0.00068283 | 0.00068283 | 0.0 | 0.07 Other | | 0.1283 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 254657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254657 -410.25021 -410.25021 -117.40865 147.86991 -143.77158 -356.32428 -410.25021 0 254700 -410.25103 -410.25103 -3.6527266 3.6982697 -7.1728541 -7.4835955 -410.25103 0 254800 -410.25105 -410.25105 0.12581121 0.12331525 0.096967062 0.15715131 -410.25105 0 254900 -410.25105 -410.25105 0.02219609 -0.13287714 -0.053071334 0.25253675 -410.25105 0 255000 -410.25105 -410.25105 -0.00051980108 -0.018916678 0.0030322969 0.014324978 -410.25105 0 255100 -410.25105 -410.25105 0.15288728 0.15989191 0.13570244 0.1630675 -410.25105 0 255200 -410.25105 -410.25105 0.00049233568 -0.0013682177 0.0015935785 0.0012516463 -410.25105 0 255285 -410.25105 -410.25105 -0.0001674978 0.00075096096 -0.0012201522 -3.3302197e-05 -410.25105 0 Loop time of 0.616794 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 = -410.250209224 -410.251047106 -410.251047106 Force two-norm initial, final = 0.370345 1.44253e-06 Force max component initial, final = 0.304972 1.04424e-06 Final line search alpha, max atom move = 1 1.04424e-06 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52464 | 0.52464 | 0.52464 | 0.0 | 85.06 Neigh | 0.022347 | 0.022347 | 0.022347 | 0.0 | 3.62 Comm | 0.017654 | 0.017654 | 0.017654 | 0.0 | 2.86 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00054884 | 0.00054884 | 0.00054884 | 0.0 | 0.09 Other | | 0.0515 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 52 Dangerous builds = 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 : 255285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255285 -410.29514 -410.29514 -90.107798 271.39627 -164.68673 -377.03293 -410.29514 0 255300 -410.29603 -410.29603 52.768257 -3.8389677 42.121693 120.02204 -410.29603 0 255400 -410.29615 -410.29615 2.070971 4.0470392 0.59571187 1.570162 -410.29615 0 255500 -410.29616 -410.29616 -0.065480063 -0.51828881 -0.078885214 0.40073383 -410.29616 0 255600 -410.29616 -410.29616 -0.31201676 -0.44937572 -0.35533245 -0.13134212 -410.29616 0 255700 -410.29616 -410.29616 -0.28884082 -0.32997677 -0.34263329 -0.1939124 -410.29616 0 255800 -410.29616 -410.29616 0.014220439 0.020257565 0.0072399484 0.015163804 -410.29616 0 255900 -410.29616 -410.29616 0.00084847404 0.0037699797 -0.00057459531 -0.00064996228 -410.29616 0 256000 -410.29616 -410.29616 0.00071558455 0.00081441324 -0.0049284772 0.0062608176 -410.29616 0 256100 -410.29616 -410.29616 6.000548e-08 -7.1213788e-08 -7.364563e-08 3.2487586e-07 -410.29616 0 256171 -410.29616 -410.29616 -5.3759789e-10 2.1448393e-08 -6.9687696e-09 -1.6092417e-08 -410.29616 0 Loop time of 1.33786 on 1 procs for 886 steps with 116 atoms 63.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.295140613 -410.296156116 -410.296156116 Force two-norm initial, final = 0.440554 2.37818e-11 Force max component initial, final = 0.322656 1.83495e-11 Final line search alpha, max atom move = 1 1.83495e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1473 | 1.1473 | 1.1473 | 0.0 | 85.75 Neigh | 0.022753 | 0.022753 | 0.022753 | 0.0 | 1.70 Comm | 0.039444 | 0.039444 | 0.039444 | 0.0 | 2.95 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.01 Modify | 0.00083637 | 0.00083637 | 0.00083637 | 0.0 | 0.06 Other | | 0.1274 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 256171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256171 -410.34329 -410.34329 -128.29743 287.47692 -197.12342 -475.24579 -410.34329 0 256200 -410.34459 -410.34459 -12.473859 25.283248 -57.421849 -5.2829751 -410.34459 0 256300 -410.34474 -410.34474 -1.8401667 -0.40354094 -2.1485735 -2.9683857 -410.34474 0 256400 -410.34475 -410.34475 -0.99947034 0.83913875 -2.1868749 -1.6506748 -410.34475 0 256500 -410.34475 -410.34475 0.050267396 -0.10805812 0.419575 -0.1607147 -410.34475 0 256600 -410.34475 -410.34475 0.0019505499 0.00027546989 -4.8447756e-05 0.0056246274 -410.34475 0 256700 -410.34475 -410.34475 -5.3023202e-06 0.00028554811 0.00012445579 -0.00042591086 -410.34475 0 256746 -410.34475 -410.34475 -5.2627704e-05 -1.0656888e-05 -0.00015947207 1.2245841e-05 -410.34475 0 Loop time of 0.609444 on 1 procs for 575 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.343286945 -410.344751239 -410.344751239 Force two-norm initial, final = 0.524025 1.40542e-07 Force max component initial, final = 0.406668 1.3646e-07 Final line search alpha, max atom move = 1 1.3646e-07 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50111 | 0.50111 | 0.50111 | 0.0 | 82.22 Neigh | 0.039295 | 0.039295 | 0.039295 | 0.0 | 6.45 Comm | 0.018142 | 0.018142 | 0.018142 | 0.0 | 2.98 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00059032 | 0.00059032 | 0.00059032 | 0.0 | 0.10 Other | | 0.05018 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 88 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 256746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256746 -410.39133 -410.39133 -167.85819 292.1402 -234.04015 -561.67463 -410.39133 0 256800 -410.39293 -410.39293 66.067356 54.587018 72.3332 71.281851 -410.39293 0 256900 -410.39297 -410.39297 -3.8759464 -8.7152873 0.19502832 -3.1075801 -410.39297 0 257000 -410.39297 -410.39297 -0.50317176 -0.35384677 -0.64316022 -0.5125083 -410.39297 0 257100 -410.39297 -410.39297 -1.6549598 -1.6678236 -1.4600727 -1.836983 -410.39297 0 257200 -410.39297 -410.39297 -0.22362089 -0.40896395 0.1347525 -0.39665122 -410.39297 0 257300 -410.39297 -410.39297 -0.070469572 -0.085914438 -0.089962202 -0.035532075 -410.39297 0 257400 -410.39297 -410.39297 -0.013894552 -0.0054120805 0.025768121 -0.062039696 -410.39297 0 257500 -410.39297 -410.39297 5.971175e-06 -0.00026388952 -0.00027455299 0.00055635604 -410.39297 0 257600 -410.39297 -410.39297 -2.523966e-09 -3.7979393e-08 2.0356627e-08 1.0050867e-08 -410.39297 0 257654 -410.39297 -410.39297 -1.9229139e-08 -2.0625305e-08 -1.295321e-08 -2.4108902e-08 -410.39297 0 Loop time of 1.10715 on 1 procs for 908 steps with 116 atoms 81.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.391333145 -410.39296662 -410.39296662 Force two-norm initial, final = 0.595272 2.9932e-11 Force max component initial, final = 0.480566 2.06304e-11 Final line search alpha, max atom move = 1 2.06304e-11 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93634 | 0.93634 | 0.93634 | 0.0 | 84.57 Neigh | 0.020253 | 0.020253 | 0.020253 | 0.0 | 1.83 Comm | 0.044722 | 0.044722 | 0.044722 | 0.0 | 4.04 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.02 Modify | 0.00087452 | 0.00087452 | 0.00087452 | 0.0 | 0.08 Other | | 0.1048 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 44 Dangerous builds = 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 : 257654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257654 -410.43326 -410.43326 -121.14224 316.45764 -247.84618 -432.03819 -410.43326 0 257700 -410.43425 -410.43425 -2.8969855 -5.4428216 -4.7226536 1.4745188 -410.43425 0 257800 -410.43429 -410.43429 -0.11595449 -0.22249806 -0.31044564 0.18508022 -410.43429 0 257900 -410.43429 -410.43429 -0.064811582 -0.16232996 -0.008887432 -0.023217351 -410.43429 0 258000 -410.43429 -410.43429 -0.030424555 -0.083212111 -0.011526135 0.0034645817 -410.43429 0 258100 -410.43429 -410.43429 -0.010121965 -0.008785256 -0.011756278 -0.0098243593 -410.43429 0 258200 -410.43429 -410.43429 0.00016899616 0.00012839531 0.00020945301 0.00016914017 -410.43429 0 258278 -410.43429 -410.43429 4.1157681e-08 -2.1703851e-08 4.1158261e-08 1.0401863e-07 -410.43429 0 Loop time of 0.611991 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 = -410.433255057 -410.434291182 -410.434291182 Force two-norm initial, final = 0.519047 3.13807e-10 Force max component initial, final = 0.369593 8.8995e-11 Final line search alpha, max atom move = 1 8.8995e-11 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51803 | 0.51803 | 0.51803 | 0.0 | 84.65 Neigh | 0.025283 | 0.025283 | 0.025283 | 0.0 | 4.13 Comm | 0.017389 | 0.017389 | 0.017389 | 0.0 | 2.84 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.02 Modify | 0.0005455 | 0.0005455 | 0.0005455 | 0.0 | 0.09 Other | | 0.05064 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 54 Dangerous builds = 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 : 258278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258278 -410.46081 -410.46081 -78.513613 297.87181 -245.57505 -287.8376 -410.46081 0 258300 -410.46124 -410.46124 -17.185835 30.643892 -46.060263 -36.141135 -410.46124 0 258400 -410.46131 -410.46131 0.0010357046 -0.20189001 1.1432705 -0.93827339 -410.46131 0 258500 -410.46131 -410.46131 0.050782608 -0.021752785 -0.35948233 0.53358294 -410.46131 0 258600 -410.46131 -410.46131 -0.1171515 -0.075242676 -0.10951598 -0.16669583 -410.46131 0 258700 -410.46131 -410.46131 0.04185694 0.037637645 0.042826563 0.045106611 -410.46131 0 258800 -410.46131 -410.46131 0.0014756734 -0.0077059021 -0.015305622 0.027438544 -410.46131 0 258900 -410.46131 -410.46131 0.0015976323 0.0020819094 0.0025304732 0.00018051431 -410.46131 0 259000 -410.46131 -410.46131 1.6301357e-06 0.00031989355 4.8235407e-05 -0.00036323855 -410.46131 0 259100 -410.46131 -410.46131 -4.0356055e-07 -7.6037423e-07 -4.269013e-07 -2.3406113e-08 -410.46131 0 259200 -410.46131 -410.46131 3.8466861e-08 -3.6449291e-08 2.7491687e-08 1.2435819e-07 -410.46131 0 259204 -410.46131 -410.46131 -6.5042008e-08 -1.313524e-07 -2.3980297e-07 1.7602935e-07 -410.46131 0 Loop time of 1.40339 on 1 procs for 926 steps with 116 atoms 65.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.460805749 -410.461311324 -410.461311324 Force two-norm initial, final = 0.419967 2.82391e-10 Force max component initial, final = 0.254793 2.0515e-10 Final line search alpha, max atom move = 1 2.0515e-10 Iterations, force evaluations = 926 1851 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2305 | 1.2305 | 1.2305 | 0.0 | 87.68 Neigh | 0.044331 | 0.044331 | 0.044331 | 0.0 | 3.16 Comm | 0.025955 | 0.025955 | 0.025955 | 0.0 | 1.85 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.00085711 | 0.00085711 | 0.00085711 | 0.0 | 0.06 Other | | 0.1016 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 72 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 259204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259204 -410.46821 -410.46821 -55.117067 238.69551 -245.86637 -158.18033 -410.46821 0 259300 -410.46835 -410.46835 -2.0992698 -3.8466058 -0.32755345 -2.1236501 -410.46835 0 259400 -410.46835 -410.46835 0.10660383 0.055481271 0.09678729 0.16754294 -410.46835 0 259436 -410.46835 -410.46835 0.010833859 0.025746175 0.0031857282 0.0035696741 -410.46835 0 Loop time of 0.459402 on 1 procs for 232 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.468213703 -410.468349445 -410.468349445 Force two-norm initial, final = 0.324324 3.96791e-05 Force max component initial, final = 0.210296 2.20152e-05 Final line search alpha, max atom move = 1 2.20152e-05 Iterations, force evaluations = 232 464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35096 | 0.35096 | 0.35096 | 0.0 | 76.40 Neigh | 0.036258 | 0.036258 | 0.036258 | 0.0 | 7.89 Comm | 0.0225 | 0.0225 | 0.0225 | 0.0 | 4.90 Output | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.01 Modify | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.04 Other | | 0.04944 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 259436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259436 -410.45222 -410.45222 47.606793 198.95741 -213.93569 157.79866 -410.45222 0 259500 -410.45254 -410.45254 -1.4250787 -0.62117885 -6.1725243 2.5184671 -410.45254 0 259600 -410.45255 -410.45255 5.2049726 0.66823857 5.1523539 9.7943252 -410.45255 0 259700 -410.45255 -410.45255 0.57373619 0.88684487 1.3261209 -0.49175717 -410.45255 0 259800 -410.45255 -410.45255 -1.0574455 -1.3724867 -0.79412212 -1.0057277 -410.45255 0 259900 -410.45255 -410.45255 0.34571409 0.43191617 -0.29723291 0.90245902 -410.45255 0 260000 -410.45255 -410.45255 -0.010780267 -0.037761037 -0.038723594 0.04414383 -410.45255 0 260100 -410.45255 -410.45255 -0.018452082 0.02395505 0.0039441633 -0.08325546 -410.45255 0 260200 -410.45255 -410.45255 0.0026710229 0.004460519 -0.011471012 0.015023562 -410.45255 0 260300 -410.45255 -410.45255 1.0950635e-06 2.2162243e-06 3.349937e-06 -2.2809708e-06 -410.45255 0 260400 -410.45255 -410.45255 5.7418251e-09 2.2312103e-08 -2.5377729e-08 2.0291101e-08 -410.45255 0 260500 -410.45255 -410.45255 1.2166871e-09 6.8277602e-09 -8.5362391e-09 5.3585403e-09 -410.45255 0 260585 -410.45255 -410.45255 4.4430431e-09 -1.3224859e-09 6.4496831e-09 8.201932e-09 -410.45255 0 Loop time of 1.88146 on 1 procs for 1149 steps with 116 atoms 59.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.4522234 -410.452554462 -410.452554462 Force two-norm initial, final = 0.290303 9.21565e-12 Force max component initial, final = 0.182976 7.01471e-12 Final line search alpha, max atom move = 1 7.01471e-12 Iterations, force evaluations = 1149 2298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.587 | 1.587 | 1.587 | 0.0 | 84.35 Neigh | 0.02348 | 0.02348 | 0.02348 | 0.0 | 1.25 Comm | 0.046496 | 0.046496 | 0.046496 | 0.0 | 2.47 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.01 Modify | 0.001111 | 0.001111 | 0.001111 | 0.0 | 0.06 Other | | 0.2232 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 51 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 : 260585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260585 -410.41175 -410.41175 167.96271 142.52926 -166.42675 527.78561 -410.41175 0 260600 -410.41278 -410.41278 -135.12948 -121.54639 -136.49801 -147.34404 -410.41278 0 260700 -410.41294 -410.41294 -0.78033689 -0.65707056 -0.25917911 -1.424761 -410.41294 0 260800 -410.41294 -410.41294 0.49745389 0.35556386 0.5181979 0.61859991 -410.41294 0 260900 -410.41294 -410.41294 -0.035683919 -0.11171786 0.0032598804 0.001406224 -410.41294 0 261000 -410.41294 -410.41294 0.0020261816 0.027868528 -0.013060932 -0.0087290511 -410.41294 0 261100 -410.41294 -410.41294 1.3336743e-05 4.245312e-05 5.5293032e-05 -5.7735923e-05 -410.41294 0 261135 -410.41294 -410.41294 -0.00065711279 -0.00079445578 -0.00061967443 -0.00055720818 -410.41294 0 Loop time of 1.08893 on 1 procs for 550 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.411752799 -410.41294286 -410.41294286 Force two-norm initial, final = 0.506194 9.87582e-07 Force max component initial, final = 0.451423 6.79579e-07 Final line search alpha, max atom move = 1 6.79579e-07 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94141 | 0.94141 | 0.94141 | 0.0 | 86.45 Neigh | 0.044023 | 0.044023 | 0.044023 | 0.0 | 4.04 Comm | 0.040692 | 0.040692 | 0.040692 | 0.0 | 3.74 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.01 Modify | 0.00052214 | 0.00052214 | 0.00052214 | 0.0 | 0.05 Other | | 0.06216 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 261135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261135 -410.34868 -410.34868 212.79819 46.644978 -101.27089 693.02049 -410.34868 0 261200 -410.35106 -410.35106 -5.2112573 -2.9261108 -4.0366474 -8.6710137 -410.35106 0 261300 -410.3511 -410.3511 -0.3061123 -1.2686865 -0.30198584 0.65233544 -410.3511 0 261400 -410.3511 -410.3511 0.0052269516 -0.021506798 -0.095653928 0.13284158 -410.3511 0 261500 -410.3511 -410.3511 -0.0010157426 0.012282548 0.018875682 -0.034205458 -410.3511 0 261600 -410.3511 -410.3511 -4.4933157e-06 8.2209059e-05 -0.00014446438 4.877537e-05 -410.3511 0 261646 -410.3511 -410.3511 -0.000128323 -0.00020507515 -9.0296851e-05 -8.9597005e-05 -410.3511 0 Loop time of 0.808631 on 1 procs for 511 steps with 116 atoms 63.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.348679802 -410.351100676 -410.351100676 Force two-norm initial, final = 0.63269 2.06856e-07 Force max component initial, final = 0.592827 1.75469e-07 Final line search alpha, max atom move = 1 1.75469e-07 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65065 | 0.65065 | 0.65065 | 0.0 | 80.46 Neigh | 0.042815 | 0.042815 | 0.042815 | 0.0 | 5.29 Comm | 0.029079 | 0.029079 | 0.029079 | 0.0 | 3.60 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00044131 | 0.00044131 | 0.00044131 | 0.0 | 0.05 Other | | 0.08556 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 64 Dangerous builds = 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 : 261646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261646 -410.26886 -410.26886 265.33045 -42.912381 -63.500001 902.40373 -410.26886 0 261700 -410.2727 -410.2727 -16.056423 -10.623638 -22.732892 -14.81274 -410.2727 0 261800 -410.27277 -410.27277 1.2828548 2.2813983 5.2553934 -3.6882271 -410.27277 0 261900 -410.27277 -410.27277 -0.0066233847 -0.042596084 -0.029674766 0.052400696 -410.27277 0 262000 -410.27277 -410.27277 -2.1186323e-05 -9.1766764e-05 1.8660042e-05 9.5477524e-06 -410.27277 0 262100 -410.27277 -410.27277 -1.1041182e-07 1.8846214e-05 -6.0521696e-06 -1.312528e-05 -410.27277 0 262143 -410.27277 -410.27277 -5.9464167e-08 -3.9628546e-07 1.2348608e-07 9.4406873e-08 -410.27277 0 Loop time of 0.66373 on 1 procs for 497 steps with 116 atoms 77.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.268857107 -410.272769581 -410.272769581 Force two-norm initial, final = 0.815355 3.6654e-10 Force max component initial, final = 0.77207 3.39179e-10 Final line search alpha, max atom move = 1 3.39179e-10 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54122 | 0.54122 | 0.54122 | 0.0 | 81.54 Neigh | 0.023765 | 0.023765 | 0.023765 | 0.0 | 3.58 Comm | 0.055127 | 0.055127 | 0.055127 | 0.0 | 8.31 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00046873 | 0.00046873 | 0.00046873 | 0.0 | 0.07 Other | | 0.04302 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 262143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262143 -410.17857 -410.17857 285.70873 -133.82428 -43.465597 1034.4161 -410.17857 0 262200 -410.1834 -410.1834 -109.67804 -124.99842 -50.16241 -153.87328 -410.1834 0 262300 -410.18352 -410.18352 -0.26237118 -5.7737348 6.9782843 -1.991663 -410.18352 0 262400 -410.18352 -410.18352 1.5281749 0.71032056 1.9745336 1.8996706 -410.18352 0 262500 -410.18352 -410.18352 -0.006706052 -0.001144331 -0.013177018 -0.005796807 -410.18352 0 262600 -410.18352 -410.18352 0.00037621219 0.00038064483 2.0776447e-05 0.0007272153 -410.18352 0 262700 -410.18352 -410.18352 -1.2185297e-05 -1.0226327e-05 -9.5725507e-06 -1.6757012e-05 -410.18352 0 262740 -410.18352 -410.18352 -3.0135365e-06 -3.2441453e-06 -3.2064917e-06 -2.5899724e-06 -410.18352 0 Loop time of 0.757231 on 1 procs for 597 steps with 116 atoms 78.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.178565628 -410.183519836 -410.183519836 Force two-norm initial, final = 0.938136 4.50096e-09 Force max component initial, final = 0.885207 2.77748e-09 Final line search alpha, max atom move = 1 2.77748e-09 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58961 | 0.58961 | 0.58961 | 0.0 | 77.86 Neigh | 0.069464 | 0.069464 | 0.069464 | 0.0 | 9.17 Comm | 0.048494 | 0.048494 | 0.048494 | 0.0 | 6.40 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.000561 | 0.000561 | 0.000561 | 0.0 | 0.07 Other | | 0.04898 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 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 : 262740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262740 -410.08461 -410.08461 327.66556 -172.43733 36.687149 1118.7469 -410.08461 0 262800 -410.09008 -410.09008 -27.305469 -51.643883 53.902933 -84.175458 -410.09008 0 262900 -410.09028 -410.09028 -1.3096641 -7.5531765 0.91476137 2.7094229 -410.09028 0 263000 -410.09028 -410.09028 -0.057489529 -0.14202638 -0.018675234 -0.011766976 -410.09028 0 263100 -410.09028 -410.09028 -0.0049833611 -0.0055377685 0.0021030886 -0.011515403 -410.09028 0 263107 -410.09028 -410.09028 -0.0089141595 0.058006753 -0.065975202 -0.018774029 -410.09028 0 Loop time of 0.558447 on 1 procs for 367 steps with 116 atoms 70.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.084608318 -410.090279798 -410.090279798 Force two-norm initial, final = 1.01633 7.80775e-05 Force max component initial, final = 0.957605 5.64852e-05 Final line search alpha, max atom move = 1 5.64852e-05 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46403 | 0.46403 | 0.46403 | 0.0 | 83.09 Neigh | 0.039894 | 0.039894 | 0.039894 | 0.0 | 7.14 Comm | 0.012279 | 0.012279 | 0.012279 | 0.0 | 2.20 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.01 Modify | 0.00032949 | 0.00032949 | 0.00032949 | 0.0 | 0.06 Other | | 0.04184 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 96 Dangerous builds = 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 : 263107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263107 -409.99346 -409.99346 309.41621 -198.61616 16.846039 1110.0187 -409.99346 0 263200 -409.9988 -409.9988 -12.175618 -11.283419 -4.4022603 -20.841174 -409.9988 0 263300 -409.99885 -409.99885 -0.79455492 -0.4616774 -1.1746965 -0.74729087 -409.99885 0 263400 -409.99885 -409.99885 -1.2014655 -1.6689202 -0.88591847 -1.0495579 -409.99885 0 263500 -409.99886 -409.99886 1.7985685 1.0486973 2.5098815 1.8371266 -409.99886 0 263600 -409.99886 -409.99886 0.018668084 -0.038168523 0.16580072 -0.071627948 -409.99886 0 263641 -409.99886 -409.99886 -0.034822596 -0.034277171 -0.034672003 -0.035518615 -409.99886 0 Loop time of 0.600887 on 1 procs for 534 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.993464058 -409.99885606 -409.99885606 Force two-norm initial, final = 1.01068 5.28606e-05 Force max component initial, final = 0.950417 3.04059e-05 Final line search alpha, max atom move = 1 3.04059e-05 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46847 | 0.46847 | 0.46847 | 0.0 | 77.96 Neigh | 0.059536 | 0.059536 | 0.059536 | 0.0 | 9.91 Comm | 0.016745 | 0.016745 | 0.016745 | 0.0 | 2.79 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 0.08 Other | | 0.05556 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 104 Dangerous builds = 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 : 263641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263641 -409.90867 -409.90867 342.15416 -165.59728 47.676404 1144.3833 -409.90867 0 263700 -409.91394 -409.91394 -12.654141 31.085079 -31.516994 -37.530508 -409.91394 0 263800 -409.91411 -409.91411 -1.0407067 -1.1802115 -1.3223167 -0.61959172 -409.91411 0 263900 -409.91411 -409.91411 0.26443133 0.016509856 0.54012535 0.23665877 -409.91411 0 264000 -409.91411 -409.91411 0.005831513 0.060079422 -0.052698466 0.010113582 -409.91411 0 264080 -409.91411 -409.91411 -0.0017649699 -0.0048998771 -0.0068276615 0.0064326288 -409.91411 0 Loop time of 0.565718 on 1 procs for 439 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.908667503 -409.914109059 -409.914109059 Force two-norm initial, final = 1.03232 1.81768e-05 Force max component initial, final = 0.980114 5.84935e-06 Final line search alpha, max atom move = 1 5.84935e-06 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44476 | 0.44476 | 0.44476 | 0.0 | 78.62 Neigh | 0.031934 | 0.031934 | 0.031934 | 0.0 | 5.64 Comm | 0.032871 | 0.032871 | 0.032871 | 0.0 | 5.81 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00042558 | 0.00042558 | 0.00042558 | 0.0 | 0.08 Other | | 0.05565 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 264080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264080 -409.83579 -409.83579 280.17105 -191.15016 17.533895 1014.1294 -409.83579 0 264100 -409.83952 -409.83952 -54.69912 -200.06949 -80.609809 116.58194 -409.83952 0 264200 -409.83994 -409.83994 38.781382 52.675521 4.1431241 59.5255 -409.83994 0 264300 -409.83996 -409.83996 0.54194978 -0.25065455 3.6146052 -1.7381013 -409.83996 0 264400 -409.83996 -409.83996 0.47208534 0.18459753 0.53432419 0.6973343 -409.83996 0 264500 -409.83996 -409.83996 -0.009083776 -0.17539532 0.013300786 0.1348432 -409.83996 0 264600 -409.83996 -409.83996 0.061874334 0.0095656059 0.059045205 0.11701219 -409.83996 0 264700 -409.83996 -409.83996 0.010041961 0.016827587 0.0098755767 0.0034227193 -409.83996 0 264800 -409.83996 -409.83996 0.00053479918 0.00037826719 0.0007119697 0.00051416065 -409.83996 0 264900 -409.83996 -409.83996 -2.1103223e-07 -1.9043077e-07 -2.5582836e-07 -1.8683755e-07 -409.83996 0 265000 -409.83996 -409.83996 2.416761e-10 8.2011658e-10 -4.070139e-10 3.1192561e-10 -409.83996 0 265100 -409.83996 -409.83996 -1.6205961e-09 -7.5403861e-10 -3.1889604e-09 -9.1878923e-10 -409.83996 0 265200 -409.83996 -409.83996 -5.1201961e-09 -2.1557077e-09 -7.4703003e-09 -5.7345803e-09 -409.83996 0 265211 -409.83996 -409.83996 -3.6908942e-10 -2.3004623e-10 -2.404749e-10 -6.3674713e-10 -409.83996 0 Loop time of 2.39565 on 1 procs for 1131 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.835789179 -409.839962541 -409.839962541 Force two-norm initial, final = 0.919567 1.16995e-12 Force max component initial, final = 0.868856 5.45457e-13 Final line search alpha, max atom move = 1 5.45457e-13 Iterations, force evaluations = 1131 2262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0956 | 2.0956 | 2.0956 | 0.0 | 87.48 Neigh | 0.095487 | 0.095487 | 0.095487 | 0.0 | 3.99 Comm | 0.074619 | 0.074619 | 0.074619 | 0.0 | 3.11 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Modify | 0.0011642 | 0.0011642 | 0.0011642 | 0.0 | 0.05 Other | | 0.1285 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 265211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265211 -409.77406 -409.77406 180.70648 -206.51502 -32.913046 781.54751 -409.77406 0 265300 -409.77668 -409.77668 -3.9389081 -11.99258 11.625455 -11.449599 -409.77668 0 265400 -409.77669 -409.77669 0.016405369 -0.26940408 -0.25425921 0.57287939 -409.77669 0 265500 -409.77669 -409.77669 0.043141618 0.00069991016 0.18422835 -0.055503403 -409.77669 0 265600 -409.77669 -409.77669 0.0017133782 0.0018374001 0.0021887851 0.0011139494 -409.77669 0 265700 -409.77669 -409.77669 1.5527121e-05 -2.0962722e-06 1.4172264e-05 3.4505372e-05 -409.77669 0 265800 -409.77669 -409.77669 7.7401437e-07 8.8553353e-07 6.6961424e-07 7.6689533e-07 -409.77669 0 265900 -409.77669 -409.77669 -7.5200493e-10 -3.4545751e-10 -1.6627626e-09 -2.4779473e-10 -409.77669 0 266000 -409.77669 -409.77669 1.8469113e-10 -5.5656065e-10 -3.0429128e-10 1.4149253e-09 -409.77669 0 266028 -409.77669 -409.77669 -4.4310868e-09 -6.4084547e-09 -1.8307667e-09 -5.0540391e-09 -409.77669 0 Loop time of 1.11953 on 1 procs for 817 steps with 116 atoms 76.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.774064265 -409.77668995 -409.77668995 Force two-norm initial, final = 0.722601 7.36705e-12 Force max component initial, final = 0.66978 5.49387e-12 Final line search alpha, max atom move = 1 5.49387e-12 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9566 | 0.9566 | 0.9566 | 0.0 | 85.45 Neigh | 0.035966 | 0.035966 | 0.035966 | 0.0 | 3.21 Comm | 0.024677 | 0.024677 | 0.024677 | 0.0 | 2.20 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.01 Modify | 0.00081778 | 0.00081778 | 0.00081778 | 0.0 | 0.07 Other | | 0.1013 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 66 Dangerous builds = 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 : 266028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266028 -409.72335 -409.72335 177.82708 -144.26728 19.107583 658.64093 -409.72335 0 266100 -409.72518 -409.72518 -22.776922 12.126897 -41.423081 -39.034582 -409.72518 0 266200 -409.72521 -409.72521 -0.27544909 4.3508922 2.7510602 -7.9282997 -409.72521 0 266300 -409.72521 -409.72521 -1.0918501 -1.3571941 -1.2581667 -0.66018936 -409.72521 0 266400 -409.72521 -409.72521 0.0090339205 -0.022321103 0.0048003478 0.044622517 -409.72521 0 266500 -409.72521 -409.72521 0.025086686 0.01585815 0.030513949 0.02888796 -409.72521 0 266600 -409.72521 -409.72521 1.9867026e-05 7.5712596e-05 5.2010359e-05 -6.8121878e-05 -409.72521 0 266700 -409.72521 -409.72521 1.0764062e-05 8.5411532e-06 3.2912797e-06 2.0459752e-05 -409.72521 0 266800 -409.72521 -409.72521 9.4442072e-09 1.7035526e-07 3.1070713e-08 -1.7309336e-07 -409.72521 0 266817 -409.72521 -409.72521 -2.7983814e-08 -1.6100475e-08 -1.8977399e-08 -4.8873569e-08 -409.72521 0 Loop time of 1.02393 on 1 procs for 789 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.723346874 -409.725207957 -409.725207957 Force two-norm initial, final = 0.602774 4.82574e-11 Force max component initial, final = 0.56456 4.1889e-11 Final line search alpha, max atom move = 1 4.1889e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87301 | 0.87301 | 0.87301 | 0.0 | 85.26 Neigh | 0.022923 | 0.022923 | 0.022923 | 0.0 | 2.24 Comm | 0.024613 | 0.024613 | 0.024613 | 0.0 | 2.40 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.02 Modify | 0.00083613 | 0.00083613 | 0.00083613 | 0.0 | 0.08 Other | | 0.1024 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19546 ave 19546 max 19546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19546 Ave neighs/atom = 168.5 Neighbor list builds = 49 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 266817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266817 -409.68487 -409.68487 136.21397 -107.4088 15.710153 500.34055 -409.68487 0 266900 -409.68593 -409.68593 3.4386285 0.85077086 8.2469234 1.2181912 -409.68593 0 267000 -409.68594 -409.68594 1.0959457 1.2372657 1.2652219 0.78534937 -409.68594 0 267100 -409.68594 -409.68594 -0.20604622 -0.5446013 -0.081640189 0.0081028375 -409.68594 0 267149 -409.68594 -409.68594 -0.0038230138 0.036630904 -0.012680271 -0.035419674 -409.68594 0 Loop time of 0.388159 on 1 procs for 332 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.684868078 -409.685944607 -409.685944607 Force two-norm initial, final = 0.457487 4.56165e-05 Force max component initial, final = 0.428952 3.14114e-05 Final line search alpha, max atom move = 1 3.14114e-05 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32083 | 0.32083 | 0.32083 | 0.0 | 82.65 Neigh | 0.022756 | 0.022756 | 0.022756 | 0.0 | 5.86 Comm | 0.011273 | 0.011273 | 0.011273 | 0.0 | 2.90 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.02 Modify | 0.00037169 | 0.00037169 | 0.00037169 | 0.0 | 0.10 Other | | 0.03287 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19546 ave 19546 max 19546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19546 Ave neighs/atom = 168.5 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 : 267149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267149 -409.65877 -409.65877 94.318482 -64.183841 10.13619 337.0031 -409.65877 0 267200 -409.65925 -409.65925 7.9312369 29.883383 -8.7147104 2.625038 -409.65925 0 267300 -409.65926 -409.65926 0.45205938 0.20795678 0.71996984 0.42825153 -409.65926 0 267400 -409.65926 -409.65926 0.1477809 0.055871923 0.21871791 0.16875286 -409.65926 0 267500 -409.65926 -409.65926 0.12494962 0.19423251 0.063858316 0.11675802 -409.65926 0 267600 -409.65926 -409.65926 4.1471814e-05 -0.00036784954 -7.5330243e-05 0.00056759522 -409.65926 0 267618 -409.65926 -409.65926 0.00024453921 -0.00082171104 -0.005226928 0.0067822567 -409.65926 0 Loop time of 0.704257 on 1 procs for 469 steps with 116 atoms 73.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.658765775 -409.659263867 -409.659263867 Force two-norm initial, final = 0.306899 7.38891e-06 Force max component initial, final = 0.288962 5.81521e-06 Final line search alpha, max atom move = 1 5.81521e-06 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60333 | 0.60333 | 0.60333 | 0.0 | 85.67 Neigh | 0.016737 | 0.016737 | 0.016737 | 0.0 | 2.38 Comm | 0.025222 | 0.025222 | 0.025222 | 0.0 | 3.58 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 0.07 Other | | 0.05837 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19546 ave 19546 max 19546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19546 Ave neighs/atom = 168.5 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 267618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267618 -409.64595 -409.64595 90.955012 72.237682 5.1431331 195.48422 -409.64595 0 267700 -409.64613 -409.64613 -0.96307944 -0.68436425 -1.4265249 -0.7783492 -409.64613 0 267800 -409.64613 -409.64613 -0.054014209 -0.015438459 -0.082544916 -0.064059253 -409.64613 0 267900 -409.64613 -409.64613 -0.0085439225 -0.012142513 -0.017179807 0.0036905518 -409.64613 0 268000 -409.64613 -409.64613 1.104837e-06 -9.0408176e-07 2.7913251e-06 1.4272677e-06 -409.64613 0 268095 -409.64613 -409.64613 -1.3850671e-08 -4.2570067e-08 -2.5469424e-09 3.5649953e-09 -409.64613 0 Loop time of 0.810883 on 1 procs for 477 steps with 116 atoms 62.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.645952225 -409.646130761 -409.646130761 Force two-norm initial, final = 0.186092 3.88108e-11 Force max component initial, final = 0.167634 3.65069e-11 Final line search alpha, max atom move = 1 3.65069e-11 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70048 | 0.70048 | 0.70048 | 0.0 | 86.39 Neigh | 0.031603 | 0.031603 | 0.031603 | 0.0 | 3.90 Comm | 0.03439 | 0.03439 | 0.03439 | 0.0 | 4.24 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.01 Modify | 0.00049829 | 0.00049829 | 0.00049829 | 0.0 | 0.06 Other | | 0.04384 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 268095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268095 -409.64647 -409.64647 -1.7552823 1.7915168 -2.1931092 -4.8642545 -409.64647 0 268100 -409.64647 -409.64647 -1.2607351 0.97685636 -2.1818676 -2.5771941 -409.64647 0 268200 -409.64647 -409.64647 0.026185099 -0.45320587 -0.5865338 1.118295 -409.64647 0 268300 -409.64647 -409.64647 -0.0070771134 0.026368222 0.0010189533 -0.048618515 -409.64647 0 268400 -409.64647 -409.64647 -1.2440963e-05 -8.4813776e-05 0.00014186066 -9.4369775e-05 -409.64647 0 268500 -409.64647 -409.64647 -1.1632652e-08 -7.593751e-08 4.5895823e-08 -4.8562694e-09 -409.64647 0 268561 -409.64647 -409.64647 -1.8338838e-08 -4.3500214e-09 -2.4639597e-08 -2.6026894e-08 -409.64647 0 Loop time of 0.567975 on 1 procs for 466 steps with 116 atoms 85.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.646465184 -409.646474243 -409.646474243 Force two-norm initial, final = 0.0125238 3.10349e-11 Force max component initial, final = 0.00445514 2.23209e-11 Final line search alpha, max atom move = 1 2.23209e-11 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50866 | 0.50866 | 0.50866 | 0.0 | 89.56 Neigh | 0.0019431 | 0.0019431 | 0.0019431 | 0.0 | 0.34 Comm | 0.013269 | 0.013269 | 0.013269 | 0.0 | 2.34 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.09 Other | | 0.0435 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 268561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268561 -409.66019 -409.66019 -92.213119 -65.473102 -9.4431443 -201.72311 -409.66019 0 268600 -409.66037 -409.66037 -7.7088555 -24.778618 -1.3303849 2.9824366 -409.66037 0 268700 -409.66038 -409.66038 0.92916857 -0.57549023 0.57178869 2.7912073 -409.66038 0 268800 -409.66038 -409.66038 1.3295314 1.3780676 1.4235121 1.1870145 -409.66038 0 268900 -409.66038 -409.66038 0.020652268 0.050805295 0.0006831384 0.010468372 -409.66038 0 269000 -409.66038 -409.66038 -0.00040294269 -0.0003474629 -0.00061706638 -0.00024429878 -409.66038 0 269100 -409.66038 -409.66038 -9.2340552e-06 -0.0001034672 -1.3260293e-05 8.9025329e-05 -409.66038 0 269200 -409.66038 -409.66038 -4.7714822e-07 -4.1320222e-07 -5.1487909e-07 -5.0336336e-07 -409.66038 0 269300 -409.66038 -409.66038 -2.6496422e-09 -6.7369915e-09 -3.8980239e-10 -8.2213284e-10 -409.66038 0 269320 -409.66038 -409.66038 2.4455151e-09 2.875884e-09 3.0148047e-09 1.4458567e-09 -409.66038 0 Loop time of 0.90541 on 1 procs for 759 steps with 116 atoms 90.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.660189755 -409.660379265 -409.660379265 Force two-norm initial, final = 0.18953 4.35797e-12 Force max component initial, final = 0.172999 2.58524e-12 Final line search alpha, max atom move = 1 2.58524e-12 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78944 | 0.78944 | 0.78944 | 0.0 | 87.19 Neigh | 0.017617 | 0.017617 | 0.017617 | 0.0 | 1.95 Comm | 0.023188 | 0.023188 | 0.023188 | 0.0 | 2.56 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00081086 | 0.00081086 | 0.00081086 | 0.0 | 0.09 Other | | 0.0742 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 269320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269320 -409.68721 -409.68721 -93.789863 68.329891 -14.137186 -335.56229 -409.68721 0 269400 -409.68772 -409.68772 -0.79818784 9.3938621 -10.692545 -1.0958802 -409.68772 0 269500 -409.68773 -409.68773 0.45545899 0.68411809 -0.66451748 1.3467764 -409.68773 0 269600 -409.68773 -409.68773 0.081072147 -1.1630911 0.46402328 0.94228422 -409.68773 0 269700 -409.68773 -409.68773 -0.0087334872 0.027736979 -0.030644085 -0.023293356 -409.68773 0 269768 -409.68773 -409.68773 -0.00042570584 0.01121342 0.0064259032 -0.018916441 -409.68773 0 Loop time of 0.562021 on 1 procs for 448 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.687214754 -409.687725538 -409.687725538 Force two-norm initial, final = 0.306264 3.17586e-05 Force max component initial, final = 0.287755 1.6222e-05 Final line search alpha, max atom move = 1 1.6222e-05 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48783 | 0.48783 | 0.48783 | 0.0 | 86.80 Neigh | 0.015657 | 0.015657 | 0.015657 | 0.0 | 2.79 Comm | 0.014169 | 0.014169 | 0.014169 | 0.0 | 2.52 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.02 Modify | 0.00048852 | 0.00048852 | 0.00048852 | 0.0 | 0.09 Other | | 0.04378 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 269768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269768 -409.72653 -409.72653 -132.9918 107.01972 -19.298444 -486.69667 -409.72653 0 269800 -409.72755 -409.72755 -12.18455 -22.905094 -34.866649 21.218092 -409.72755 0 269900 -409.7276 -409.7276 -0.076793155 0.81742418 1.0549559 -2.1027596 -409.7276 0 270000 -409.7276 -409.7276 -2.6082454 -3.0182458 -1.6925675 -3.113923 -409.7276 0 270100 -409.7276 -409.7276 -0.052573763 -0.034052073 0.11313902 -0.23680823 -409.7276 0 270200 -409.7276 -409.7276 0.16145629 0.18610593 0.13296275 0.16530019 -409.7276 0 270300 -409.7276 -409.7276 -0.00045897088 0.0062919408 0.00016849035 -0.0078373438 -409.7276 0 270400 -409.7276 -409.7276 -1.1135585e-05 -1.6371969e-05 -1.1692105e-05 -5.342682e-06 -409.7276 0 270500 -409.7276 -409.7276 4.37189e-06 8.6742465e-06 -1.44002e-07 4.5854256e-06 -409.7276 0 270600 -409.7276 -409.7276 9.7263071e-09 1.5863686e-08 8.081266e-09 5.2339693e-09 -409.7276 0 270680 -409.7276 -409.7276 2.5223085e-09 4.4634593e-09 -2.5259622e-09 5.6294285e-09 -409.7276 0 Loop time of 1.61611 on 1 procs for 912 steps with 116 atoms 55.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.726525804 -409.727602989 -409.727602989 Force two-norm initial, final = 0.445384 6.92629e-12 Force max component initial, final = 0.417314 4.82719e-12 Final line search alpha, max atom move = 1 4.82719e-12 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3997 | 1.3997 | 1.3997 | 0.0 | 86.61 Neigh | 0.039142 | 0.039142 | 0.039142 | 0.0 | 2.42 Comm | 0.03905 | 0.03905 | 0.03905 | 0.0 | 2.42 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00091648 | 0.00091648 | 0.00091648 | 0.0 | 0.06 Other | | 0.1372 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 270680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270680 -409.77778 -409.77778 -169.03553 139.35821 -18.262808 -628.20199 -409.77778 0 270700 -409.77941 -409.77941 -67.353117 -45.760649 -0.17777954 -156.12092 -409.77941 0 270800 -409.77961 -409.77961 -9.7860064 -2.9810142 -4.0316482 -22.345357 -409.77961 0 270900 -409.77961 -409.77961 2.4024861 1.7461092 3.658536 1.8028132 -409.77961 0 271000 -409.77961 -409.77961 0.81286995 0.92338389 0.83613585 0.6790901 -409.77961 0 271100 -409.77961 -409.77961 0.11066546 0.098944593 0.12237046 0.11068132 -409.77961 0 271146 -409.77961 -409.77961 0.020714969 -0.062740575 -0.022324039 0.14720952 -409.77961 0 Loop time of 0.539105 on 1 procs for 466 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.777779468 -409.779610401 -409.779610401 Force two-norm initial, final = 0.575012 0.000140135 Force max component initial, final = 0.538566 0.000126215 Final line search alpha, max atom move = 1 0.000126215 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45423 | 0.45423 | 0.45423 | 0.0 | 84.26 Neigh | 0.030905 | 0.030905 | 0.030905 | 0.0 | 5.73 Comm | 0.014282 | 0.014282 | 0.014282 | 0.0 | 2.65 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00046325 | 0.00046325 | 0.00046325 | 0.0 | 0.09 Other | | 0.03915 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 70 Dangerous builds = 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 : 271146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271146 -409.84081 -409.84081 -161.04034 203.12689 41.754176 -728.00209 -409.84081 0 271200 -409.84322 -409.84322 -56.404436 -40.93905 -114.44916 -13.8251 -409.84322 0 271300 -409.84331 -409.84331 -2.5610073 -5.0123175 -6.9139477 4.2432434 -409.84331 0 271400 -409.84331 -409.84331 -0.61905368 -0.71030535 0.29944542 -1.4463011 -409.84331 0 271500 -409.84331 -409.84331 0.1064914 0.16475066 0.16559074 -0.010867203 -409.84331 0 271600 -409.84331 -409.84331 0.0067606325 0.024927759 -0.0064239152 0.0017780537 -409.84331 0 271625 -409.84331 -409.84331 -3.6404384e-05 -0.0018807662 0.001214017 0.00055753609 -409.84331 0 Loop time of 0.58309 on 1 procs for 479 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.840807296 -409.843311747 -409.843311747 Force two-norm initial, final = 0.675696 2.30758e-06 Force max component initial, final = 0.624007 1.61154e-06 Final line search alpha, max atom move = 1 1.61154e-06 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46079 | 0.46079 | 0.46079 | 0.0 | 79.03 Neigh | 0.050589 | 0.050589 | 0.050589 | 0.0 | 8.68 Comm | 0.01525 | 0.01525 | 0.01525 | 0.0 | 2.62 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.02 Modify | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 0.08 Other | | 0.05592 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 99 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 271625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271625 -409.91401 -409.91401 -229.92996 181.83568 -17.990756 -853.6348 -409.91401 0 271700 -409.91769 -409.91769 2.4855367 21.2879 -15.261327 1.4300377 -409.91769 0 271800 -409.91777 -409.91777 1.8525941 1.797227 1.8039237 1.9566315 -409.91777 0 271900 -409.91778 -409.91778 -1.7078732 -1.9723613 0.28033249 -3.4315908 -409.91778 0 272000 -409.91778 -409.91778 0.0011117522 -0.016250689 0.025123955 -0.0055380087 -409.91778 0 272100 -409.91778 -409.91778 0.00043372879 -0.00031689435 5.7439886e-05 0.0015606408 -409.91778 0 272200 -409.91778 -409.91778 1.5042055e-09 3.7295923e-08 4.3923369e-08 -7.6706676e-08 -409.91778 0 272295 -409.91778 -409.91778 -6.7876426e-09 -7.987427e-09 -4.3561606e-09 -8.0193402e-09 -409.91778 0 Loop time of 1.15681 on 1 procs for 670 steps with 116 atoms 59.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.914008364 -409.917776407 -409.917776407 Force two-norm initial, final = 0.780992 1.14517e-11 Force max component initial, final = 0.731552 6.87339e-12 Final line search alpha, max atom move = 1 6.87339e-12 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92319 | 0.92319 | 0.92319 | 0.0 | 79.80 Neigh | 0.092772 | 0.092772 | 0.092772 | 0.0 | 8.02 Comm | 0.052469 | 0.052469 | 0.052469 | 0.0 | 4.54 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00065613 | 0.00065613 | 0.00065613 | 0.0 | 0.06 Other | | 0.08759 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 92 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 272295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272295 -409.99842 -409.99842 -289.6559 136.75116 -35.135486 -970.58336 -409.99842 0 272300 -410.00158 -410.00158 -178.70284 -321.89858 312.377 -526.58693 -410.00158 0 272400 -410.00323 -410.00323 -23.148866 2.4481541 -2.438812 -69.455939 -410.00323 0 272500 -410.00326 -410.00326 0.65093514 0.56535276 0.65940271 0.72804995 -410.00326 0 272600 -410.00326 -410.00326 -0.31209302 -0.0037110015 -1.0843228 0.15175476 -410.00326 0 272700 -410.00326 -410.00326 0.0099724249 -0.042233591 0.019851589 0.052299277 -410.00326 0 272800 -410.00326 -410.00326 0.00055586461 0.0011099437 0.00014411091 0.00041353921 -410.00326 0 272900 -410.00326 -410.00326 1.835674e-06 -8.74759e-06 6.3031792e-06 7.9514329e-06 -410.00326 0 273000 -410.00326 -410.00326 -1.9827396e-08 -2.0729607e-08 -2.0787331e-08 -1.7965251e-08 -410.00326 0 273100 -410.00326 -410.00326 2.5304817e-09 1.3067071e-10 5.5443327e-09 1.9164416e-09 -410.00326 0 273200 -410.00326 -410.00326 4.3075652e-09 5.6443029e-09 -7.8708275e-10 8.0654754e-09 -410.00326 0 273228 -410.00326 -410.00326 2.5456688e-09 5.9643513e-09 1.1509668e-10 1.5575585e-09 -410.00326 0 Loop time of 1.08133 on 1 procs for 933 steps with 116 atoms 82.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.9984199 -410.003261569 -410.003261569 Force two-norm initial, final = 0.878153 6.34954e-12 Force max component initial, final = 0.831527 5.10724e-12 Final line search alpha, max atom move = 1 5.10724e-12 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93141 | 0.93141 | 0.93141 | 0.0 | 86.14 Neigh | 0.043141 | 0.043141 | 0.043141 | 0.0 | 3.99 Comm | 0.026188 | 0.026188 | 0.026188 | 0.0 | 2.42 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00081229 | 0.00081229 | 0.00081229 | 0.0 | 0.08 Other | | 0.07961 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 104 Dangerous builds = 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 : 273228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273228 -410.09088 -410.09088 -277.2727 179.39514 -4.3220232 -1006.8912 -410.09088 0 273300 -410.09581 -410.09581 14.114185 14.814949 13.266631 14.260975 -410.09581 0 273400 -410.09592 -410.09592 -0.58022789 0.037165654 1.4492207 -3.2270701 -410.09592 0 273500 -410.09592 -410.09592 -2.1843429 -1.8548263 -5.1717916 0.47358928 -410.09592 0 273600 -410.09592 -410.09592 -0.43262635 -0.33110608 -0.081763531 -0.88500943 -410.09592 0 273699 -410.09592 -410.09592 -0.014559759 -0.014246496 -0.018836625 -0.010596157 -410.09592 0 Loop time of 0.942806 on 1 procs for 471 steps with 116 atoms 52.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.090883874 -410.095920232 -410.095920232 Force two-norm initial, final = 0.915887 2.29727e-05 Force max component initial, final = 0.862346 1.61286e-05 Final line search alpha, max atom move = 1 1.61286e-05 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77083 | 0.77083 | 0.77083 | 0.0 | 81.76 Neigh | 0.056559 | 0.056559 | 0.056559 | 0.0 | 6.00 Comm | 0.05042 | 0.05042 | 0.05042 | 0.0 | 5.35 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 0.05 Other | | 0.06442 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 90 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 273699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273699 -410.18502 -410.18502 -311.66567 146.93789 -46.062634 -1035.8723 -410.18502 0 273700 -410.18527 -410.18527 306.03806 445.49182 351.14986 121.4725 -410.18527 0 273800 -410.19032 -410.19032 27.020242 51.037103 19.576669 10.446956 -410.19032 0 273900 -410.19039 -410.19039 1.2370106 1.0309704 1.0232762 1.6567854 -410.19039 0 274000 -410.19039 -410.19039 -0.36317777 -1.5605106 -0.63540394 1.1063812 -410.19039 0 274100 -410.19039 -410.19039 -0.11058065 0.49033947 -0.586845 -0.2352364 -410.19039 0 274200 -410.19039 -410.19039 -0.0075312136 -0.0046593401 0.033860574 -0.051794875 -410.19039 0 274201 -410.19039 -410.19039 0.017675332 0.0096062688 0.025379966 0.018039761 -410.19039 0 Loop time of 0.819585 on 1 procs for 502 steps with 116 atoms 67.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.185018714 -410.190391862 -410.190391862 Force two-norm initial, final = 0.938309 2.93992e-05 Force max component initial, final = 0.886915 2.17252e-05 Final line search alpha, max atom move = 1 2.17252e-05 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58975 | 0.58975 | 0.58975 | 0.0 | 71.96 Neigh | 0.07745 | 0.07745 | 0.07745 | 0.0 | 9.45 Comm | 0.016649 | 0.016649 | 0.016649 | 0.0 | 2.03 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00052691 | 0.00052691 | 0.00052691 | 0.0 | 0.06 Other | | 0.1351 | | | 16.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 274201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274201 -410.2762 -410.2762 -232.90077 140.55854 42.091425 -881.35229 -410.2762 0 274300 -410.28074 -410.28074 13.441612 17.718479 6.6525907 15.953767 -410.28074 0 274400 -410.28076 -410.28076 -1.0371072 -1.7010496 1.1601425 -2.5704145 -410.28076 0 274500 -410.28076 -410.28076 -0.18582228 -0.3123202 -0.0758787 -0.16926793 -410.28076 0 274600 -410.28076 -410.28076 0.00014544601 0.011999759 -0.016163183 0.0045997622 -410.28076 0 274700 -410.28076 -410.28076 -2.2723844e-05 -2.5714706e-05 -1.6906046e-05 -2.555078e-05 -410.28076 0 274775 -410.28076 -410.28076 2.4063923e-07 -1.2629469e-06 1.5339863e-06 4.5087826e-07 -410.28076 0 Loop time of 0.548723 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 = -410.276199823 -410.280762431 -410.280762431 Force two-norm initial, final = 0.806163 1.7521e-09 Force max component initial, final = 0.754388 1.31267e-09 Final line search alpha, max atom move = 1 1.31267e-09 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46288 | 0.46288 | 0.46288 | 0.0 | 84.36 Neigh | 0.023163 | 0.023163 | 0.023163 | 0.0 | 4.22 Comm | 0.016039 | 0.016039 | 0.016039 | 0.0 | 2.92 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00053406 | 0.00053406 | 0.00053406 | 0.0 | 0.10 Other | | 0.04601 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 274775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274775 -410.35714 -410.35714 -201.02785 75.635003 67.283498 -746.00204 -410.35714 0 274800 -410.36029 -410.36029 -2.4150622 12.160313 -22.904029 3.4985286 -410.36029 0 274900 -410.36046 -410.36046 6.4959477 -2.1543511 3.4472979 18.194896 -410.36046 0 275000 -410.36047 -410.36047 0.15609846 0.1276169 0.23108641 0.10959205 -410.36047 0 275100 -410.36047 -410.36047 0.053580152 0.055303216 0.055523733 0.049913505 -410.36047 0 275139 -410.36047 -410.36047 -0.034041182 -0.045232316 -0.059041642 0.0021504111 -410.36047 0 Loop time of 0.382746 on 1 procs for 364 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.357138737 -410.360465581 -410.360465581 Force two-norm initial, final = 0.682432 6.69074e-05 Force max component initial, final = 0.638378 5.05133e-05 Final line search alpha, max atom move = 1 5.05133e-05 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30888 | 0.30888 | 0.30888 | 0.0 | 80.70 Neigh | 0.029698 | 0.029698 | 0.029698 | 0.0 | 7.76 Comm | 0.011809 | 0.011809 | 0.011809 | 0.0 | 3.09 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00034237 | 0.00034237 | 0.00034237 | 0.0 | 0.09 Other | | 0.03192 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 275139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275139 -410.42202 -410.42202 -165.84637 -22.911609 97.365856 -571.99337 -410.42202 0 275200 -410.42397 -410.42397 -28.746661 -12.949818 -18.426173 -54.863992 -410.42397 0 275300 -410.42405 -410.42405 1.5204582 1.4768947 1.4809305 1.6035493 -410.42405 0 275400 -410.42405 -410.42405 0.013290597 -0.064685104 1.050492 -0.94593515 -410.42405 0 275500 -410.42405 -410.42405 0.0038686 0.056534666 -0.03986312 -0.0050657457 -410.42405 0 275600 -410.42405 -410.42405 -2.4370827e-05 0.0018501825 -0.00074485793 -0.0011784371 -410.42405 0 275700 -410.42405 -410.42405 -1.2030233e-07 6.8682297e-07 -1.2604852e-06 2.1275524e-07 -410.42405 0 275800 -410.42405 -410.42405 -1.414826e-08 8.6594866e-10 -4.0039507e-08 -3.2712226e-09 -410.42405 0 275869 -410.42405 -410.42405 1.6150839e-08 -1.4444632e-08 2.5880745e-08 3.7016404e-08 -410.42405 0 Loop time of 0.735995 on 1 procs for 730 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.42201962 -410.424053851 -410.424053851 Force two-norm initial, final = 0.527443 4.11981e-11 Force max component initial, final = 0.489383 3.16751e-11 Final line search alpha, max atom move = 1 3.16751e-11 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6187 | 0.6187 | 0.6187 | 0.0 | 84.06 Neigh | 0.031588 | 0.031588 | 0.031588 | 0.0 | 4.29 Comm | 0.021638 | 0.021638 | 0.021638 | 0.0 | 2.94 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00070858 | 0.00070858 | 0.00070858 | 0.0 | 0.10 Other | | 0.06322 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 70 Dangerous builds = 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 : 275869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275869 -410.46498 -410.46498 -109.98003 -100.98224 165.69731 -394.65514 -410.46498 0 275900 -410.4658 -410.4658 -31.923919 -48.236547 -24.376998 -23.158213 -410.4658 0 276000 -410.46585 -410.46585 1.5612011 -0.82318311 0.27635267 5.2304336 -410.46585 0 276100 -410.46585 -410.46585 1.1887078 2.5798759 0.79453755 0.19171002 -410.46585 0 276200 -410.46585 -410.46585 0.45910259 0.18260309 0.94501332 0.24969136 -410.46585 0 276300 -410.46585 -410.46585 0.035645706 0.0048705265 0.015433536 0.086633055 -410.46585 0 276400 -410.46585 -410.46585 1.7059509e-06 -0.0017319781 -0.0006904031 0.002427499 -410.46585 0 276500 -410.46585 -410.46585 -1.8114343e-05 -0.00025657256 0.00057602498 -0.00037379545 -410.46585 0 276600 -410.46585 -410.46585 -2.6268428e-06 1.7968787e-06 -6.6653705e-06 -3.0120367e-06 -410.46585 0 276700 -410.46585 -410.46585 -1.514039e-09 -8.4558568e-09 9.2485422e-09 -5.3348024e-09 -410.46585 0 276791 -410.46585 -410.46585 -1.6731154e-09 1.5352233e-09 -4.094475e-09 -2.4600945e-09 -410.46585 0 Loop time of 0.995135 on 1 procs for 922 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.464979813 -410.46585429 -410.46585429 Force two-norm initial, final = 0.393418 5.16146e-12 Force max component initial, final = 0.337605 3.50179e-12 Final line search alpha, max atom move = 1 3.50179e-12 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84414 | 0.84414 | 0.84414 | 0.0 | 84.83 Neigh | 0.020023 | 0.020023 | 0.020023 | 0.0 | 2.01 Comm | 0.024549 | 0.024549 | 0.024549 | 0.0 | 2.47 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.02 Modify | 0.00084829 | 0.00084829 | 0.00084829 | 0.0 | 0.09 Other | | 0.1054 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 44 Dangerous builds = 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 : 276791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276791 -410.48214 -410.48214 -52.935053 -195.94577 202.15801 -165.0174 -410.48214 0 276800 -410.48229 -410.48229 61.661247 80.489924 30.23617 74.257648 -410.48229 0 276900 -410.48233 -410.48233 -1.4465218 -1.2734564 -1.4833343 -1.5827748 -410.48233 0 277000 -410.48233 -410.48233 -1.300573 -0.72305752 -0.97017252 -2.2084888 -410.48233 0 277100 -410.48233 -410.48233 -0.17164468 -0.59114706 -0.083362645 0.15957568 -410.48233 0 277200 -410.48233 -410.48233 -0.11872746 -0.11646593 -0.14525839 -0.094458073 -410.48233 0 277300 -410.48233 -410.48233 -0.035219232 -0.12213259 -0.064066025 0.080540917 -410.48233 0 277400 -410.48233 -410.48233 -0.0058233886 -0.003032387 -0.0075026583 -0.0069351204 -410.48233 0 277467 -410.48233 -410.48233 0.00058037061 -0.00031340579 0.0016660779 0.00038843976 -410.48233 0 Loop time of 0.608661 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 = -410.482141207 -410.482330668 -410.482330668 Force two-norm initial, final = 0.283473 1.73184e-06 Force max component initial, final = 0.172919 1.42479e-06 Final line search alpha, max atom move = 1 1.42479e-06 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52851 | 0.52851 | 0.52851 | 0.0 | 86.83 Neigh | 0.010431 | 0.010431 | 0.010431 | 0.0 | 1.71 Comm | 0.016736 | 0.016736 | 0.016736 | 0.0 | 2.75 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.02 Modify | 0.00057268 | 0.00057268 | 0.00057268 | 0.0 | 0.09 Other | | 0.05227 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 277467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277467 -410.47444 -410.47444 19.665599 -265.10396 237.84355 86.257209 -410.47444 0 277500 -410.47455 -410.47455 0.12547639 4.017646 0.25695292 -3.8981698 -410.47455 0 277600 -410.47455 -410.47455 0.44047211 0.34554928 1.2867992 -0.31093218 -410.47455 0 277700 -410.47455 -410.47455 0.31986551 0.35705634 0.2308007 0.37173948 -410.47455 0 277800 -410.47455 -410.47455 0.5674667 -0.1663245 0.81206898 1.0566556 -410.47455 0 277900 -410.47455 -410.47455 0.090398384 0.087967519 0.041717286 0.14151035 -410.47455 0 278000 -410.47455 -410.47455 -0.00088015247 0.003910045 -0.00020391021 -0.0063465922 -410.47455 0 278100 -410.47455 -410.47455 -8.3437998e-05 -7.3518275e-05 -7.7861306e-05 -9.8934413e-05 -410.47455 0 278200 -410.47455 -410.47455 2.7153125e-08 3.4187898e-07 2.012813e-08 -2.8054774e-07 -410.47455 0 278300 -410.47455 -410.47455 -9.6503044e-09 -3.0744754e-08 5.6190585e-09 -3.8252174e-09 -410.47455 0 278400 -410.47455 -410.47455 8.0015054e-09 4.452557e-09 1.4023041e-08 5.5289177e-09 -410.47455 0 278477 -410.47455 -410.47455 -1.318398e-09 -1.2572691e-09 -1.6691091e-09 -1.028816e-09 -410.47455 0 Loop time of 0.948695 on 1 procs for 1010 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 = -410.474438931 -410.474548447 -410.474548447 Force two-norm initial, final = 0.315014 2.56183e-12 Force max component initial, final = 0.226752 1.42738e-12 Final line search alpha, max atom move = 1 1.42738e-12 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83495 | 0.83495 | 0.83495 | 0.0 | 88.01 Neigh | 0.0053389 | 0.0053389 | 0.0053389 | 0.0 | 0.56 Comm | 0.025715 | 0.025715 | 0.025715 | 0.0 | 2.71 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.02 Modify | 0.00089359 | 0.00089359 | 0.00089359 | 0.0 | 0.09 Other | | 0.0816 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 14 Dangerous builds = 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 : 278477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278477 -410.44619 -410.44619 64.949849 -317.58563 246.49719 265.93799 -410.44619 0 278500 -410.44666 -410.44666 -7.844024 -28.814423 21.76062 -16.47827 -410.44666 0 278600 -410.4467 -410.4467 -0.093618695 -0.064047016 -0.027630146 -0.18917892 -410.4467 0 278700 -410.4467 -410.4467 -0.003715644 0.0037446884 -0.010989904 -0.0039017167 -410.4467 0 278800 -410.4467 -410.4467 -0.00023028368 -7.2464972e-06 -0.00031490862 -0.00036869593 -410.4467 0 278875 -410.4467 -410.4467 5.8693514e-07 1.337486e-05 -1.242212e-05 8.080659e-07 -410.4467 0 Loop time of 0.554673 on 1 procs for 398 steps with 116 atoms 73.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.446193389 -410.446697106 -410.446697106 Force two-norm initial, final = 0.42077 2.83414e-08 Force max component initial, final = 0.271645 1.14441e-08 Final line search alpha, max atom move = 1 1.14441e-08 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48484 | 0.48484 | 0.48484 | 0.0 | 87.41 Neigh | 0.0092349 | 0.0092349 | 0.0092349 | 0.0 | 1.66 Comm | 0.01173 | 0.01173 | 0.01173 | 0.0 | 2.11 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.00040627 | 0.00040627 | 0.00040627 | 0.0 | 0.07 Other | | 0.0484 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 24 Dangerous builds = 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 : 278875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278875 -410.4049 -410.4049 83.940557 8.8359057 -99.771518 342.75728 -410.4049 0 278900 -410.40561 -410.40561 11.472044 28.875117 -9.6334998 15.174513 -410.40561 0 279000 -410.40567 -410.40567 2.2281654 9.2533544 6.2813786 -8.8502367 -410.40567 0 279100 -410.40567 -410.40567 0.40427324 0.4056979 1.4696445 -0.66252273 -410.40567 0 279200 -410.40567 -410.40567 -0.32070935 1.2397201 -0.42864673 -1.7732014 -410.40567 0 279300 -410.40567 -410.40567 0.030215998 0.38772089 -0.3504913 0.053418403 -410.40567 0 279400 -410.40567 -410.40567 0.13983688 0.15426401 0.099213748 0.16603287 -410.40567 0 279500 -410.40567 -410.40567 0.017020295 0.011182357 0.020210115 0.019668414 -410.40567 0 279600 -410.40567 -410.40567 0.030670821 0.035179537 0.030295362 0.026537565 -410.40567 0 279700 -410.40567 -410.40567 -7.3811605e-06 1.490811e-05 1.103482e-05 -4.8086411e-05 -410.40567 0 279800 -410.40567 -410.40567 9.8613147e-12 -6.0538495e-09 4.0589601e-09 2.0244734e-09 -410.40567 0 279900 -410.40567 -410.40567 -4.2468853e-08 -6.2118595e-08 -1.7771046e-08 -4.7516916e-08 -410.40567 0 280000 -410.40567 -410.40567 -1.3096953e-09 -9.7592867e-09 1.6572419e-08 -1.0742218e-08 -410.40567 0 280061 -410.40567 -410.40567 -4.4313919e-09 -8.5960916e-09 -1.4388029e-09 -3.2592811e-09 -410.40567 0 Loop time of 1.69009 on 1 procs for 1186 steps with 116 atoms 69.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.404903359 -410.405670714 -410.405670714 Force two-norm initial, final = 0.326136 8.32965e-12 Force max component initial, final = 0.293194 7.35371e-12 Final line search alpha, max atom move = 1 7.35371e-12 Iterations, force evaluations = 1186 2372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5027 | 1.5027 | 1.5027 | 0.0 | 88.91 Neigh | 0.018527 | 0.018527 | 0.018527 | 0.0 | 1.10 Comm | 0.037239 | 0.037239 | 0.037239 | 0.0 | 2.20 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.0011251 | 0.0011251 | 0.0011251 | 0.0 | 0.07 Other | | 0.1303 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 280061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280061 -410.35663 -410.35663 102.08576 -330.53044 203.2266 433.56112 -410.35663 0 280100 -410.35783 -410.35783 -13.528687 -17.71908 -42.719039 19.852057 -410.35783 0 280200 -410.3579 -410.3579 0.62741092 1.1176314 1.6200068 -0.85540541 -410.3579 0 280300 -410.3579 -410.3579 1.1205732 1.6132556 -0.18787634 1.9363404 -410.3579 0 280400 -410.3579 -410.3579 -0.060225595 0.15112636 0.25956065 -0.5913638 -410.3579 0 280500 -410.3579 -410.3579 0.071662239 -0.02569976 0.063095712 0.17759076 -410.3579 0 280600 -410.3579 -410.3579 0.044745804 0.037692842 0.033793309 0.062751261 -410.3579 0 280700 -410.3579 -410.3579 0.016561689 0.021123245 0.012297478 0.016264344 -410.3579 0 280800 -410.3579 -410.3579 0.0051886407 0.0021091848 0.0088767003 0.0045800371 -410.3579 0 280861 -410.3579 -410.3579 2.3058772e-05 1.5077359e-05 4.070373e-05 1.3395227e-05 -410.3579 0 Loop time of 1.40033 on 1 procs for 800 steps with 116 atoms 56.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.356632538 -410.357897554 -410.357897554 Force two-norm initial, final = 0.517471 3.8925e-08 Force max component initial, final = 0.370894 3.48186e-08 Final line search alpha, max atom move = 1 3.48186e-08 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2279 | 1.2279 | 1.2279 | 0.0 | 87.69 Neigh | 0.014435 | 0.014435 | 0.014435 | 0.0 | 1.03 Comm | 0.033349 | 0.033349 | 0.033349 | 0.0 | 2.38 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.01 Modify | 0.00075388 | 0.00075388 | 0.00075388 | 0.0 | 0.05 Other | | 0.1237 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 280861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280861 -410.30295 -410.30295 135.35368 -323.80757 203.28329 526.58533 -410.30295 0 280900 -410.30442 -410.30442 -4.3828936 -6.9847837 -5.7745223 -0.38937478 -410.30442 0 281000 -410.30449 -410.30449 -0.42420586 -0.73989995 -2.8207487 2.2880311 -410.30449 0 281100 -410.3045 -410.3045 -0.52285283 2.8131254 -0.95581198 -3.4258719 -410.3045 0 281200 -410.3045 -410.3045 0.30243906 0.83836787 0.054642078 0.014307238 -410.3045 0 281300 -410.3045 -410.3045 0.0041538026 0.0071474938 -0.01063886 0.015952774 -410.3045 0 281400 -410.3045 -410.3045 -0.00076434911 -0.00088329621 -0.00050514168 -0.00090460944 -410.3045 0 281500 -410.3045 -410.3045 2.9194497e-06 9.2152751e-06 -1.4108917e-05 1.3651991e-05 -410.3045 0 281501 -410.3045 -410.3045 -5.2384865e-05 -3.0523343e-05 -7.1039361e-05 -5.5591891e-05 -410.3045 0 Loop time of 1.01111 on 1 procs for 640 steps with 116 atoms 68.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.302950387 -410.30449542 -410.30449542 Force two-norm initial, final = 0.579276 8.16165e-08 Force max component initial, final = 0.45052 6.07762e-08 Final line search alpha, max atom move = 1 6.07762e-08 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86019 | 0.86019 | 0.86019 | 0.0 | 85.07 Neigh | 0.03704 | 0.03704 | 0.03704 | 0.0 | 3.66 Comm | 0.019954 | 0.019954 | 0.019954 | 0.0 | 1.97 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00064564 | 0.00064564 | 0.00064564 | 0.0 | 0.06 Other | | 0.09317 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 281501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281501 -410.24923 -410.24923 173.47369 -289.35465 201.40111 608.37463 -410.24923 0 281600 -410.25096 -410.25096 2.9036667 3.4655218 4.847722 0.39775629 -410.25096 0 281700 -410.25097 -410.25097 0.25665082 0.20258628 0.33486218 0.23250402 -410.25097 0 281800 -410.25097 -410.25097 -0.0017716674 -0.0013778487 0.0037022234 -0.0076393768 -410.25097 0 281900 -410.25097 -410.25097 2.6309178e-07 8.9850065e-06 -8.034391e-06 -1.6134017e-07 -410.25097 0 281938 -410.25097 -410.25097 1.5507751e-08 2.8063015e-07 1.1828614e-07 -3.5239303e-07 -410.25097 0 Loop time of 0.924714 on 1 procs for 437 steps with 116 atoms 52.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.249228993 -410.250971362 -410.250971362 Force two-norm initial, final = 0.624062 4.0211e-10 Force max component initial, final = 0.520552 3.01482e-10 Final line search alpha, max atom move = 1 3.01482e-10 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81432 | 0.81432 | 0.81432 | 0.0 | 88.06 Neigh | 0.025374 | 0.025374 | 0.025374 | 0.0 | 2.74 Comm | 0.026568 | 0.026568 | 0.026568 | 0.0 | 2.87 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00045872 | 0.00045872 | 0.00045872 | 0.0 | 0.05 Other | | 0.05791 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 281938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281938 -410.20029 -410.20029 154.67952 -252.6054 167.11315 549.53082 -410.20029 0 282000 -410.20169 -410.20169 2.8878865 -4.7568912 5.7891566 7.6313942 -410.20169 0 282100 -410.20171 -410.20171 -1.9698564 -0.86011585 -4.9551751 -0.094278377 -410.20171 0 282200 -410.20171 -410.20171 -2.7856514 -1.9100506 -1.505359 -4.9415445 -410.20171 0 282300 -410.20171 -410.20171 5.2465105 7.0317077 4.2540509 4.4537729 -410.20171 0 282400 -410.20171 -410.20171 0.2356017 0.57080016 -0.46193426 0.59793919 -410.20171 0 282500 -410.20171 -410.20171 0.30645486 0.41803085 0.43495144 0.066382307 -410.20171 0 282600 -410.20171 -410.20171 0.17592685 0.085215365 0.39143985 0.051125326 -410.20171 0 282700 -410.20171 -410.20171 0.2147923 0.23999278 0.19482794 0.20955617 -410.20171 0 282800 -410.20171 -410.20171 7.1154831e-05 0.00068763275 -0.00032349508 -0.00015067318 -410.20171 0 282900 -410.20171 -410.20171 2.0012306e-05 3.9909615e-05 0.00010775337 -8.7626068e-05 -410.20171 0 283000 -410.20171 -410.20171 6.0623715e-08 -3.378006e-09 1.3303407e-07 5.2215085e-08 -410.20171 0 283056 -410.20171 -410.20171 -2.9421087e-08 -6.0260661e-08 -1.7947123e-07 1.5146863e-07 -410.20171 0 Loop time of 1.8701 on 1 procs for 1118 steps with 116 atoms 62.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.200290044 -410.20171325 -410.20171325 Force two-norm initial, final = 0.557578 2.26063e-10 Force max component initial, final = 0.470271 1.53594e-10 Final line search alpha, max atom move = 1 1.53594e-10 Iterations, force evaluations = 1118 2236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6102 | 1.6102 | 1.6102 | 0.0 | 86.10 Neigh | 0.062858 | 0.062858 | 0.062858 | 0.0 | 3.36 Comm | 0.049654 | 0.049654 | 0.049654 | 0.0 | 2.66 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.01 Modify | 0.0012167 | 0.0012167 | 0.0012167 | 0.0 | 0.07 Other | | 0.1459 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 62 Dangerous builds = 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 : 283056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283056 -410.15997 -410.15997 175.31916 -113.41402 149.20922 490.16228 -410.15997 0 283100 -410.16103 -410.16103 -2.5547327 4.4044764 -13.091009 1.0223352 -410.16103 0 283200 -410.16107 -410.16107 -1.4770437 0.24446289 -3.2053369 -1.4702571 -410.16107 0 283300 -410.16107 -410.16107 -0.25975298 0.21088367 -0.59696025 -0.39318237 -410.16107 0 283400 -410.16107 -410.16107 -0.19194874 -0.15060357 -0.43111092 0.0058682774 -410.16107 0 283455 -410.16107 -410.16107 -0.0083444185 0.0030917841 -0.020134734 -0.0079903054 -410.16107 0 Loop time of 0.820206 on 1 procs for 399 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.159967667 -410.161071594 -410.161071594 Force two-norm initial, final = 0.468274 4.83811e-05 Force max component initial, final = 0.419522 1.72348e-05 Final line search alpha, max atom move = 1 1.72348e-05 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7373 | 0.7373 | 0.7373 | 0.0 | 89.89 Neigh | 0.020417 | 0.020417 | 0.020417 | 0.0 | 2.49 Comm | 0.028364 | 0.028364 | 0.028364 | 0.0 | 3.46 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.05 Other | | 0.03365 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 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 : 283455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283455 -410.13003 -410.13003 98.134672 -147.53795 95.348336 346.59363 -410.13003 0 283500 -410.13057 -410.13057 -8.5648565 -24.740912 31.944327 -32.897984 -410.13057 0 283600 -410.13059 -410.13059 -1.8692582 1.7258799 -0.45703949 -6.876615 -410.13059 0 283700 -410.13059 -410.13059 2.0576168 -0.1784366 3.1335141 3.2177728 -410.13059 0 283800 -410.13059 -410.13059 0.027416584 0.043212475 0.15032153 -0.11128426 -410.13059 0 283900 -410.13059 -410.13059 3.1089388e-06 -0.00043611455 0.00062035603 -0.00017491466 -410.13059 0 284000 -410.13059 -410.13059 9.4885985e-08 1.6516513e-07 8.2948359e-08 3.6544468e-08 -410.13059 0 284100 -410.13059 -410.13059 -1.427249e-08 -9.6949396e-08 9.5693163e-09 4.456261e-08 -410.13059 0 284200 -410.13059 -410.13059 -3.8435712e-10 -5.6922767e-10 -1.1061393e-09 5.2229558e-10 -410.13059 0 284206 -410.13059 -410.13059 -5.4572346e-10 4.779874e-09 -8.4250818e-10 -5.5745362e-09 -410.13059 0 Loop time of 1.41307 on 1 procs for 751 steps with 116 atoms 51.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.130032274 -410.13058754 -410.13058754 Force two-norm initial, final = 0.345287 6.55326e-12 Force max component initial, final = 0.296688 4.77154e-12 Final line search alpha, max atom move = 1 4.77154e-12 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2017 | 1.2017 | 1.2017 | 0.0 | 85.04 Neigh | 0.070609 | 0.070609 | 0.070609 | 0.0 | 5.00 Comm | 0.020351 | 0.020351 | 0.020351 | 0.0 | 1.44 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00077605 | 0.00077605 | 0.00077605 | 0.0 | 0.05 Other | | 0.1195 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 284206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284206 -410.1109 -410.1109 86.912296 -29.692995 59.384295 231.04559 -410.1109 0 284300 -410.11114 -410.11114 -3.4204511 -3.8055156 -5.1809634 -1.2748743 -410.11114 0 284400 -410.11114 -410.11114 -1.2138053 -2.4012372 0.19465411 -1.4348329 -410.11114 0 284500 -410.11114 -410.11114 -0.09944873 -0.53467535 0.71022455 -0.47389539 -410.11114 0 284600 -410.11114 -410.11114 0.0058229043 0.0072315778 0.0048548724 0.0053822627 -410.11114 0 284700 -410.11114 -410.11114 3.7862399e-05 -0.00027494895 -0.00019072153 0.00057925768 -410.11114 0 284787 -410.11114 -410.11114 -1.2522715e-06 -1.7267405e-06 -1.0935918e-06 -9.3648224e-07 -410.11114 0 Loop time of 0.697939 on 1 procs for 581 steps with 116 atoms 81.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.110902096 -410.11114411 -410.11114411 Force two-norm initial, final = 0.214638 2.16423e-09 Force max component initial, final = 0.197795 1.47839e-09 Final line search alpha, max atom move = 1 1.47839e-09 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60144 | 0.60144 | 0.60144 | 0.0 | 86.17 Neigh | 0.017229 | 0.017229 | 0.017229 | 0.0 | 2.47 Comm | 0.016141 | 0.016141 | 0.016141 | 0.0 | 2.31 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00056767 | 0.00056767 | 0.00056767 | 0.0 | 0.08 Other | | 0.06246 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 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 : 284787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284787 -410.1044 -410.1044 43.049415 20.627448 20.545394 87.975404 -410.1044 0 284800 -410.10444 -410.10444 -3.7459162 -2.6145563 14.400736 -23.023929 -410.10444 0 284900 -410.10444 -410.10444 -1.3882283 -0.4715638 -2.4643923 -1.2287287 -410.10444 0 285000 -410.10445 -410.10445 0.31287641 0.33243523 0.34682914 0.25936485 -410.10445 0 285100 -410.10445 -410.10445 -0.072633921 -0.056117676 -0.082696626 -0.079087462 -410.10445 0 285200 -410.10445 -410.10445 -0.00074440479 -0.0037837454 0.00013086178 0.0014196692 -410.10445 0 285245 -410.10445 -410.10445 0.0002293959 0.00075103121 -0.00027885812 0.00021601459 -410.10445 0 Loop time of 0.629967 on 1 procs for 458 steps with 116 atoms 70.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.10439863 -410.104445145 -410.104445145 Force two-norm initial, final = 0.0835948 7.8969e-07 Force max component initial, final = 0.0753202 6.43013e-07 Final line search alpha, max atom move = 1 6.43013e-07 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55529 | 0.55529 | 0.55529 | 0.0 | 88.15 Neigh | 0.0081391 | 0.0081391 | 0.0081391 | 0.0 | 1.29 Comm | 0.012341 | 0.012341 | 0.012341 | 0.0 | 1.96 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00047064 | 0.00047064 | 0.00047064 | 0.0 | 0.07 Other | | 0.05363 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 18 Dangerous builds = 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 : 285245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285245 -410.10983 -410.10983 -37.181614 -14.115892 -20.509447 -76.919504 -410.10983 0 285300 -410.10988 -410.10988 0.87406931 -3.1515549 2.1498922 3.6238706 -410.10988 0 285400 -410.10988 -410.10988 0.21227561 0.89272743 -0.13210637 -0.12379424 -410.10988 0 285500 -410.10988 -410.10988 0.23203565 0.19259006 0.28793821 0.21557867 -410.10988 0 285600 -410.10988 -410.10988 0.18112278 0.20028687 0.18076116 0.1623203 -410.10988 0 285700 -410.10988 -410.10988 0.00049031937 0.0016445717 0.0010931366 -0.0012667502 -410.10988 0 285800 -410.10988 -410.10988 6.174012e-05 1.3170914e-05 7.0158002e-05 0.00010189144 -410.10988 0 285900 -410.10988 -410.10988 -7.9390068e-07 -7.582714e-07 -1.0582399e-06 -5.6519074e-07 -410.10988 0 286000 -410.10988 -410.10988 1.1588857e-08 2.4749984e-09 1.8629341e-08 1.3662233e-08 -410.10988 0 286066 -410.10988 -410.10988 -1.8618294e-09 -2.657381e-09 6.2225641e-10 -3.5503636e-09 -410.10988 0 Loop time of 1.10423 on 1 procs for 821 steps with 116 atoms 69.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.109834079 -410.109878268 -410.109878268 Force two-norm initial, final = 0.0741853 5.46444e-12 Force max component initial, final = 0.0658571 3.03975e-12 Final line search alpha, max atom move = 1 3.03975e-12 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9744 | 0.9744 | 0.9744 | 0.0 | 88.24 Neigh | 0.0055993 | 0.0055993 | 0.0055993 | 0.0 | 0.51 Comm | 0.020639 | 0.020639 | 0.020639 | 0.0 | 1.87 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.0007658 | 0.0007658 | 0.0007658 | 0.0 | 0.07 Other | | 0.1027 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 286066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286066 -410.12776 -410.12776 -78.07659 36.890547 -58.56853 -212.55179 -410.12776 0 286100 -410.12797 -410.12797 11.52237 11.245731 12.336087 10.985291 -410.12797 0 286200 -410.12799 -410.12799 -1.2862438 -2.3833079 1.410739 -2.8861624 -410.12799 0 286300 -410.12799 -410.12799 -0.35489446 0.33360065 -0.87966374 -0.51862029 -410.12799 0 286400 -410.12799 -410.12799 0.30904835 0.093923602 0.48478545 0.34843599 -410.12799 0 286500 -410.12799 -410.12799 -0.012977421 -0.020120582 -0.093510302 0.074698622 -410.12799 0 286600 -410.12799 -410.12799 -1.6487414e-05 -0.00023423513 0.00044818959 -0.0002634167 -410.12799 0 286700 -410.12799 -410.12799 -2.1100677e-07 -1.4062467e-06 3.8050092e-07 3.927255e-07 -410.12799 0 286800 -410.12799 -410.12799 -1.909412e-08 -4.9371783e-08 -1.6805579e-09 -6.2300181e-09 -410.12799 0 286824 -410.12799 -410.12799 -2.9497092e-08 4.0080068e-08 -1.114199e-07 -1.7151442e-08 -410.12799 0 Loop time of 0.778798 on 1 procs for 758 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.127756181 -410.127985828 -410.127985828 Force two-norm initial, final = 0.200595 1.03726e-10 Force max component initial, final = 0.181977 9.53871e-11 Final line search alpha, max atom move = 1 9.53871e-11 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68429 | 0.68429 | 0.68429 | 0.0 | 87.87 Neigh | 0.012477 | 0.012477 | 0.012477 | 0.0 | 1.60 Comm | 0.019938 | 0.019938 | 0.019938 | 0.0 | 2.56 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00076079 | 0.00076079 | 0.00076079 | 0.0 | 0.10 Other | | 0.06118 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 286824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286824 -410.15654 -410.15654 -50.084667 162.5837 -78.281501 -234.5562 -410.15654 0 286900 -410.15695 -410.15695 -0.48082864 -4.1770233 0.57755771 2.1569796 -410.15695 0 287000 -410.15696 -410.15696 0.84934773 2.493672 -0.41790574 0.47227697 -410.15696 0 287100 -410.15696 -410.15696 0.31437442 0.5982872 0.24162777 0.10320829 -410.15696 0 287200 -410.15696 -410.15696 0.01465843 -0.03280926 0.0046690261 0.072115523 -410.15696 0 287300 -410.15696 -410.15696 -0.00031892071 -0.0037168029 0.003537168 -0.00077712725 -410.15696 0 287400 -410.15696 -410.15696 4.1618786e-05 3.2530254e-05 5.2044623e-05 4.028148e-05 -410.15696 0 287427 -410.15696 -410.15696 -1.8560664e-06 4.9032075e-06 1.1284425e-06 -1.1599849e-05 -410.15696 0 Loop time of 0.692925 on 1 procs for 603 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.156538547 -410.156957672 -410.156957672 Force two-norm initial, final = 0.266918 1.0858e-08 Force max component initial, final = 0.200802 9.93117e-09 Final line search alpha, max atom move = 1 9.93117e-09 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59349 | 0.59349 | 0.59349 | 0.0 | 85.65 Neigh | 0.01785 | 0.01785 | 0.01785 | 0.0 | 2.58 Comm | 0.016485 | 0.016485 | 0.016485 | 0.0 | 2.38 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00058031 | 0.00058031 | 0.00058031 | 0.0 | 0.08 Other | | 0.06439 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 38 Dangerous builds = 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 : 287427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287427 -410.19543 -410.19543 -124.37646 124.44322 -128.66756 -368.90503 -410.19543 0 287500 -410.19633 -410.19633 -3.4044956 -3.803596 4.4809002 -10.890791 -410.19633 0 287600 -410.19635 -410.19635 -2.1838281 -0.2627109 -4.0288993 -2.2598742 -410.19635 0 287700 -410.19635 -410.19635 0.0938744 -0.46227654 0.37889024 0.3650095 -410.19635 0 287800 -410.19635 -410.19635 -0.00032795419 -0.010066157 -0.0021404863 0.011222781 -410.19635 0 287893 -410.19635 -410.19635 -0.010965599 -0.0078019637 -0.015196416 -0.0098984168 -410.19635 0 Loop time of 0.46031 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 = -410.195428568 -410.19635008 -410.19635008 Force two-norm initial, final = 0.371117 1.76739e-05 Force max component initial, final = 0.315799 1.30077e-05 Final line search alpha, max atom move = 1 1.30077e-05 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38467 | 0.38467 | 0.38467 | 0.0 | 83.57 Neigh | 0.024546 | 0.024546 | 0.024546 | 0.0 | 5.33 Comm | 0.013315 | 0.013315 | 0.013315 | 0.0 | 2.89 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00042772 | 0.00042772 | 0.00042772 | 0.0 | 0.09 Other | | 0.03727 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 287893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287893 -410.24311 -410.24311 -101.078 258.41707 -143.39148 -418.25959 -410.24311 0 287900 -410.24398 -410.24398 32.850839 35.210653 34.123319 29.218544 -410.24398 0 288000 -410.24425 -410.24425 -0.30965532 -5.9757884 2.0484935 2.998329 -410.24425 0 288100 -410.24426 -410.24426 0.86201303 0.12853112 2.2292173 0.22829062 -410.24426 0 288200 -410.24426 -410.24426 1.3745075 1.4426552 0.96004048 1.720827 -410.24426 0 288300 -410.24426 -410.24426 0.075488379 0.20872031 -0.076185132 0.093929958 -410.24426 0 288400 -410.24426 -410.24426 -3.5650817e-05 0.00015300658 -0.0001263157 -0.00013364333 -410.24426 0 288500 -410.24426 -410.24426 2.5497892e-07 1.4819029e-06 1.9086463e-06 -2.6256124e-06 -410.24426 0 288536 -410.24426 -410.24426 5.6025632e-07 1.5547152e-06 3.602088e-07 -2.3415505e-07 -410.24426 0 Loop time of 0.773046 on 1 procs for 643 steps with 116 atoms 81.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.243110316 -410.244258257 -410.244258257 Force two-norm initial, final = 0.458814 2.83369e-09 Force max component initial, final = 0.358 1.33033e-09 Final line search alpha, max atom move = 1 1.33033e-09 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68063 | 0.68063 | 0.68063 | 0.0 | 88.05 Neigh | 0.021844 | 0.021844 | 0.021844 | 0.0 | 2.83 Comm | 0.017704 | 0.017704 | 0.017704 | 0.0 | 2.29 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00062585 | 0.00062585 | 0.00062585 | 0.0 | 0.08 Other | | 0.05212 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 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 : 288536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288536 -410.29457 -410.29457 -181.63861 254.48871 -186.51473 -612.88982 -410.29457 0 288600 -410.29643 -410.29643 3.464834 21.143734 7.3980295 -18.147261 -410.29643 0 288700 -410.29646 -410.29646 1.6346869 0.91394005 3.2040925 0.78602807 -410.29646 0 288800 -410.29647 -410.29647 -0.033255195 -0.022292726 -0.040861539 -0.03661132 -410.29647 0 288900 -410.29647 -410.29647 0.00090286244 0.027289456 0.024351399 -0.048932269 -410.29647 0 289000 -410.29647 -410.29647 -5.3014766e-05 0.00021829742 0.00021231477 -0.00058965649 -410.29647 0 289001 -410.29647 -410.29647 8.016231e-05 0.00025993955 -7.9005583e-05 5.9552964e-05 -410.29647 0 Loop time of 0.499263 on 1 procs for 465 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.294567676 -410.2964654 -410.2964654 Force two-norm initial, final = 0.610445 3.16477e-07 Force max component initial, final = 0.52454 2.22378e-07 Final line search alpha, max atom move = 1 2.22378e-07 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41347 | 0.41347 | 0.41347 | 0.0 | 82.82 Neigh | 0.018046 | 0.018046 | 0.018046 | 0.0 | 3.61 Comm | 0.028905 | 0.028905 | 0.028905 | 0.0 | 5.79 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00041366 | 0.00041366 | 0.00041366 | 0.0 | 0.08 Other | | 0.03833 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 40 Dangerous builds = 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 : 289001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289001 -410.34739 -410.34739 -176.66412 278.95803 -204.33231 -604.61808 -410.34739 0 289100 -410.34928 -410.34928 7.5400057 20.899001 -14.395767 16.116784 -410.34928 0 289200 -410.34928 -410.34928 -1.1827347 0.26175235 -2.6490406 -1.1609158 -410.34928 0 289300 -410.34929 -410.34929 0.54728226 -0.13602047 1.4030071 0.37486012 -410.34929 0 289400 -410.34929 -410.34929 -0.0064425171 -0.002837119 -0.0053437344 -0.011146698 -410.34929 0 289448 -410.34929 -410.34929 -0.0058745901 -0.0081285794 -0.018009079 0.0085138883 -410.34929 0 Loop time of 1.0056 on 1 procs for 447 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.347391305 -410.349285831 -410.349285831 Force two-norm initial, final = 0.616163 1.95138e-05 Force max component initial, final = 0.51737 1.54096e-05 Final line search alpha, max atom move = 1 1.54096e-05 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87461 | 0.87461 | 0.87461 | 0.0 | 86.97 Neigh | 0.04418 | 0.04418 | 0.04418 | 0.0 | 4.39 Comm | 0.027111 | 0.027111 | 0.027111 | 0.0 | 2.70 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.01 Modify | 0.00050211 | 0.00050211 | 0.00050211 | 0.0 | 0.05 Other | | 0.05912 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 289448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289448 -410.39547 -410.39547 -134.8804 300.21548 -210.84934 -494.00735 -410.39547 0 289500 -410.39674 -410.39674 12.049706 18.611008 0.81582593 16.722285 -410.39674 0 289600 -410.39679 -410.39679 -0.23242838 -0.29756188 -0.045826398 -0.35389687 -410.39679 0 289700 -410.39679 -410.39679 -0.35018005 0.050833745 -0.40213279 -0.69924111 -410.39679 0 289800 -410.39679 -410.39679 -0.34198956 -1.0662936 -0.141266 0.18159092 -410.39679 0 289900 -410.39679 -410.39679 0.031541987 0.037584401 0.0282076 0.028833961 -410.39679 0 290000 -410.39679 -410.39679 0.00033130875 -3.3566254e-05 0.00067485274 0.00035263976 -410.39679 0 290100 -410.39679 -410.39679 -1.1211612e-06 -1.6702493e-06 -1.8460445e-06 1.5281006e-07 -410.39679 0 290200 -410.39679 -410.39679 5.2545615e-07 3.9664304e-07 7.5106341e-07 4.28662e-07 -410.39679 0 290300 -410.39679 -410.39679 -6.6024238e-10 -1.0249381e-08 -1.9090356e-08 2.735901e-08 -410.39679 0 290378 -410.39679 -410.39679 4.4236742e-10 5.730855e-11 2.5935967e-10 1.010434e-09 -410.39679 0 Loop time of 1.32768 on 1 procs for 930 steps with 116 atoms 75.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.39547237 -410.396786788 -410.396786788 Force two-norm initial, final = 0.543991 1.37393e-12 Force max component initial, final = 0.422651 8.646e-13 Final line search alpha, max atom move = 1 8.646e-13 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.115 | 1.115 | 1.115 | 0.0 | 83.98 Neigh | 0.067409 | 0.067409 | 0.067409 | 0.0 | 5.08 Comm | 0.040582 | 0.040582 | 0.040582 | 0.0 | 3.06 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.0010214 | 0.0010214 | 0.0010214 | 0.0 | 0.08 Other | | 0.1035 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 290378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290378 -410.43084 -410.43084 -101.1588 281.46034 -216.42808 -368.50867 -410.43084 0 290400 -410.43152 -410.43152 18.430817 31.943781 17.602535 5.7461346 -410.43152 0 290500 -410.43161 -410.43161 1.3188746 5.7349842 -1.3572283 -0.42113212 -410.43161 0 290600 -410.43161 -410.43161 0.2389349 0.97133214 -0.088121862 -0.16640558 -410.43161 0 290700 -410.43161 -410.43161 0.4828479 0.97814044 -0.46163433 0.93203759 -410.43161 0 290800 -410.43161 -410.43161 0.0025912095 0.006570942 -0.0063729336 0.0075756201 -410.43161 0 290900 -410.43161 -410.43161 0.00025743235 0.00029725757 0.00029432696 0.00018071252 -410.43161 0 291000 -410.43161 -410.43161 2.2715716e-05 4.2030656e-05 4.3283432e-05 -1.716694e-05 -410.43161 0 291100 -410.43161 -410.43161 -8.0985767e-08 5.5251132e-09 -1.5984337e-07 -8.8639047e-08 -410.43161 0 291200 -410.43161 -410.43161 -5.9040974e-09 -1.8641557e-08 -8.334034e-09 9.263299e-09 -410.43161 0 291218 -410.43161 -410.43161 -4.8821649e-10 -2.2619443e-09 4.6551165e-10 3.3178317e-10 -410.43161 0 Loop time of 0.944842 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 = -410.430836093 -410.431606936 -410.431606936 Force two-norm initial, final = 0.449814 2.54689e-12 Force max component initial, final = 0.315243 1.9343e-12 Final line search alpha, max atom move = 1 1.9343e-12 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81301 | 0.81301 | 0.81301 | 0.0 | 86.05 Neigh | 0.018755 | 0.018755 | 0.018755 | 0.0 | 1.99 Comm | 0.026694 | 0.026694 | 0.026694 | 0.0 | 2.83 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.00095415 | 0.00095415 | 0.00095415 | 0.0 | 0.10 Other | | 0.08525 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 36 Dangerous builds = 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 : 291218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291218 -410.44721 -410.44721 -40.487766 243.79475 -200.2549 -165.00314 -410.44721 0 291300 -410.44742 -410.44742 -5.7299165 -1.5196129 -9.9873329 -5.6828038 -410.44742 0 291400 -410.44743 -410.44743 -1.4599823 -3.8226066 -0.81352553 0.2561852 -410.44743 0 291500 -410.44743 -410.44743 -1.2218652 -0.96305818 0.061309031 -2.7638464 -410.44743 0 291600 -410.44743 -410.44743 -0.22240781 -0.18922039 -0.13310311 -0.34489993 -410.44743 0 291700 -410.44743 -410.44743 -0.00063339564 2.1448019e-05 -0.0011406013 -0.00078103366 -410.44743 0 291800 -410.44743 -410.44743 -0.0004847978 0.00016216645 -0.0010229784 -0.0005935815 -410.44743 0 291822 -410.44743 -410.44743 -1.8132955e-05 -4.6248277e-05 -4.8497248e-06 -3.3008639e-06 -410.44743 0 Loop time of 0.767593 on 1 procs for 604 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.447211077 -410.447426216 -410.447426216 Force two-norm initial, final = 0.308795 1.09025e-07 Force max component initial, final = 0.208538 3.95496e-08 Final line search alpha, max atom move = 1 3.95496e-08 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62473 | 0.62473 | 0.62473 | 0.0 | 81.39 Neigh | 0.065525 | 0.065525 | 0.065525 | 0.0 | 8.54 Comm | 0.018707 | 0.018707 | 0.018707 | 0.0 | 2.44 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00068092 | 0.00068092 | 0.00068092 | 0.0 | 0.09 Other | | 0.05782 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 291822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291822 -410.44093 -410.44093 23.801975 189.63684 -188.32634 70.095421 -410.44093 0 291900 -410.44101 -410.44101 -5.0391561 -4.4735369 -8.5608162 -2.0831152 -410.44101 0 292000 -410.44101 -410.44101 -0.38125718 -0.0090126534 -1.2588201 0.12406122 -410.44101 0 292100 -410.44101 -410.44101 -1.0070708 -1.2373966 -0.43037162 -1.3534442 -410.44101 0 292200 -410.44101 -410.44101 0.04675119 0.051384372 0.073503739 0.015365457 -410.44101 0 292300 -410.44101 -410.44101 0.0061445694 0.015500773 -0.0013444349 0.0042773707 -410.44101 0 292400 -410.44101 -410.44101 -0.00050367257 -0.0004437592 -0.00052815791 -0.0005391006 -410.44101 0 292500 -410.44101 -410.44101 -1.0777521e-05 -1.3036517e-05 -8.7951099e-06 -1.0500935e-05 -410.44101 0 292600 -410.44101 -410.44101 -9.9393953e-08 -4.4530783e-08 -4.0982794e-08 -2.1266828e-07 -410.44101 0 292700 -410.44101 -410.44101 7.0004293e-09 1.6909546e-08 3.9466802e-09 1.4506197e-10 -410.44101 0 292800 -410.44101 -410.44101 -1.4205477e-08 -1.4005376e-08 -8.5906022e-09 -2.0020453e-08 -410.44101 0 292856 -410.44101 -410.44101 -5.7815968e-10 9.7014028e-09 -4.251106e-09 -7.1847759e-09 -410.44101 0 Loop time of 1.26084 on 1 procs for 1034 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.440931403 -410.441014653 -410.441014653 Force two-norm initial, final = 0.238154 1.1009e-11 Force max component initial, final = 0.162206 8.29704e-12 Final line search alpha, max atom move = 1 8.29704e-12 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1102 | 1.1102 | 1.1102 | 0.0 | 88.05 Neigh | 0.0041378 | 0.0041378 | 0.0041378 | 0.0 | 0.33 Comm | 0.049043 | 0.049043 | 0.049043 | 0.0 | 3.89 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.0010252 | 0.0010252 | 0.0010252 | 0.0 | 0.08 Other | | 0.09625 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 292856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292856 -410.41015 -410.41015 98.064061 113.35351 -145.54477 326.38345 -410.41015 0 292900 -410.41072 -410.41072 -21.764845 -51.327856 3.7347649 -17.701444 -410.41072 0 293000 -410.41074 -410.41074 -2.3318056 -3.9250115 0.16250453 -3.2329099 -410.41074 0 293100 -410.41074 -410.41074 0.092610251 -1.4069291 0.556746 1.1280138 -410.41074 0 293200 -410.41074 -410.41074 -0.43821474 -0.60247832 -0.053887096 -0.65827879 -410.41074 0 293300 -410.41074 -410.41074 -0.11237104 0.057393176 -0.26575303 -0.12875326 -410.41074 0 293400 -410.41074 -410.41074 -0.25014069 -0.11174485 -0.1467109 -0.49196633 -410.41074 0 293500 -410.41074 -410.41074 -0.04245139 -0.12198059 -0.044029578 0.038655999 -410.41074 0 293600 -410.41074 -410.41074 0.00039622714 -0.016260907 -0.0038251887 0.021274777 -410.41074 0 293700 -410.41074 -410.41074 -1.2773272e-05 -1.4911207e-05 -1.1889083e-05 -1.1519527e-05 -410.41074 0 293800 -410.41074 -410.41074 5.8832714e-09 -4.5677818e-09 6.5059187e-09 1.5711677e-08 -410.41074 0 293897 -410.41074 -410.41074 -9.4967012e-09 -3.6795934e-09 -3.2249664e-09 -2.1585544e-08 -410.41074 0 Loop time of 1.49393 on 1 procs for 1041 steps with 116 atoms 71.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.410151611 -410.410744086 -410.410744086 Force two-norm initial, final = 0.335033 1.9296e-11 Force max component initial, final = 0.279178 1.84622e-11 Final line search alpha, max atom move = 1 1.84622e-11 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3348 | 1.3348 | 1.3348 | 0.0 | 89.35 Neigh | 0.018209 | 0.018209 | 0.018209 | 0.0 | 1.22 Comm | 0.030249 | 0.030249 | 0.030249 | 0.0 | 2.02 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.0010579 | 0.0010579 | 0.0010579 | 0.0 | 0.07 Other | | 0.1094 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 293897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293897 -410.35648 -410.35648 196.01445 55.14043 -64.180359 597.08329 -410.35648 0 293900 -410.35673 -410.35673 411.63456 224.25752 291.82171 718.82444 -410.35673 0 294000 -410.35829 -410.35829 2.9737672 -12.030655 15.620215 5.3317415 -410.35829 0 294100 -410.35829 -410.35829 0.30983434 -0.18308906 0.90989984 0.20269223 -410.35829 0 294200 -410.35829 -410.35829 0.17507684 0.55256145 -0.17655541 0.14922449 -410.35829 0 294300 -410.35829 -410.35829 0.050684139 0.061245048 0.079239973 0.011567397 -410.35829 0 294400 -410.35829 -410.35829 -1.1884719e-06 7.6893982e-05 -0.00014533298 6.4873587e-05 -410.35829 0 294451 -410.35829 -410.35829 6.5121761e-05 0.00011604083 -0.00040701636 0.00048634081 -410.35829 0 Loop time of 1.1025 on 1 procs for 554 steps with 116 atoms 52.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.356475296 -410.358294472 -410.358294472 Force two-norm initial, final = 0.543721 5.53404e-07 Force max component initial, final = 0.510766 4.15982e-07 Final line search alpha, max atom move = 1 4.15982e-07 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92874 | 0.92874 | 0.92874 | 0.0 | 84.24 Neigh | 0.064952 | 0.064952 | 0.064952 | 0.0 | 5.89 Comm | 0.016805 | 0.016805 | 0.016805 | 0.0 | 1.52 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.01 Modify | 0.00055504 | 0.00055504 | 0.00055504 | 0.0 | 0.05 Other | | 0.09134 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 Neighbor list builds = 60 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 294451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294451 -410.28419 -410.28419 217.06379 -76.567748 -68.649197 796.40831 -410.28419 0 294500 -410.28721 -410.28721 19.870381 8.5779155 -3.5457371 54.578963 -410.28721 0 294600 -410.28728 -410.28728 -4.1820494 -0.65041041 -6.7782207 -5.1175172 -410.28728 0 294700 -410.28728 -410.28728 -0.64524333 -0.84183171 -0.2700278 -0.82387048 -410.28728 0 294800 -410.28728 -410.28728 -0.4109259 -0.70672709 -0.23662574 -0.28942488 -410.28728 0 294900 -410.28728 -410.28728 -0.31253984 -0.29775104 -0.18324028 -0.45662819 -410.28728 0 295000 -410.28728 -410.28728 -0.19688892 -0.084566984 -0.18088547 -0.32521432 -410.28728 0 295100 -410.28728 -410.28728 -0.32327492 -0.32252427 -0.73479345 0.087492968 -410.28728 0 295200 -410.28728 -410.28728 -0.00039577685 -0.0075600114 -0.0060804339 0.012453115 -410.28728 0 295300 -410.28728 -410.28728 -9.4105121e-07 -0.00020403152 0.00018535383 1.5854538e-05 -410.28728 0 295400 -410.28728 -410.28728 3.0303854e-07 2.3670426e-07 3.6103597e-07 3.113754e-07 -410.28728 0 295500 -410.28728 -410.28728 -1.4275924e-09 -1.1199831e-09 6.3327565e-09 -9.4955506e-09 -410.28728 0 295558 -410.28728 -410.28728 -2.6168889e-09 -2.1332565e-09 -3.0181028e-09 -2.6993074e-09 -410.28728 0 Loop time of 1.55264 on 1 procs for 1107 steps with 116 atoms 72.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.284192034 -410.2872833 -410.2872833 Force two-norm initial, final = 0.722858 4.11578e-12 Force max component initial, final = 0.681381 2.58273e-12 Final line search alpha, max atom move = 1 2.58273e-12 Iterations, force evaluations = 1107 2214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3238 | 1.3238 | 1.3238 | 0.0 | 85.26 Neigh | 0.038557 | 0.038557 | 0.038557 | 0.0 | 2.48 Comm | 0.036147 | 0.036147 | 0.036147 | 0.0 | 2.33 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.01 Modify | 0.0011334 | 0.0011334 | 0.0011334 | 0.0 | 0.07 Other | | 0.1528 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 295558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295558 -410.19964 -410.19964 295.99758 -133.52966 39.970317 981.55207 -410.19964 0 295600 -410.20398 -410.20398 -96.084852 -208.11818 -67.786502 -12.349876 -410.20398 0 295700 -410.20416 -410.20416 2.8009993 -1.1072075 4.3644284 5.145777 -410.20416 0 295800 -410.20416 -410.20416 -1.4417318 1.3562956 -4.2240775 -1.4574135 -410.20416 0 295900 -410.20416 -410.20416 -0.022102526 0.29546348 -0.48513272 0.12336166 -410.20416 0 296000 -410.20416 -410.20416 0.032694268 0.17997633 -0.030061768 -0.051831756 -410.20416 0 296100 -410.20416 -410.20416 -3.6932339e-06 -5.4564393e-05 0.00010958705 -6.610236e-05 -410.20416 0 296200 -410.20416 -410.20416 -9.7359391e-07 -1.0354162e-06 -7.1143343e-07 -1.1739321e-06 -410.20416 0 296300 -410.20416 -410.20416 5.3668112e-09 9.0217346e-09 8.2050821e-09 -1.126383e-09 -410.20416 0 296400 -410.20416 -410.20416 6.4013299e-10 1.4764756e-09 -2.2018966e-09 2.64582e-09 -410.20416 0 296404 -410.20416 -410.20416 1.1081542e-09 -1.2250283e-09 1.3132805e-09 3.2362103e-09 -410.20416 0 Loop time of 1.28233 on 1 procs for 846 steps with 116 atoms 71.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.199642381 -410.204160252 -410.204160252 Force two-norm initial, final = 0.891018 3.74061e-12 Force max component initial, final = 0.839938 2.76879e-12 Final line search alpha, max atom move = 1 2.76879e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1126 | 1.1126 | 1.1126 | 0.0 | 86.77 Neigh | 0.029811 | 0.029811 | 0.029811 | 0.0 | 2.32 Comm | 0.039345 | 0.039345 | 0.039345 | 0.0 | 3.07 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.02 Modify | 0.00088668 | 0.00088668 | 0.00088668 | 0.0 | 0.07 Other | | 0.09942 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 66 Dangerous builds = 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 : 296404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296404 -410.11055 -410.11055 288.06982 -184.68592 3.0383322 1045.8571 -410.11055 0 296500 -410.11552 -410.11552 5.9972355 7.4303349 15.441788 -4.8804167 -410.11552 0 296600 -410.11553 -410.11553 0.20943009 0.037426309 -0.22789213 0.81875608 -410.11553 0 296700 -410.11553 -410.11553 -0.018702894 -0.18609753 -0.3263681 0.45635694 -410.11553 0 296800 -410.11553 -410.11553 0.0069438433 0.059316393 0.036119015 -0.074603878 -410.11553 0 296900 -410.11553 -410.11553 0.00057510672 0.00065735895 0.00062272169 0.00044523952 -410.11553 0 297000 -410.11553 -410.11553 -1.9350707e-07 2.1868128e-06 -1.7782071e-07 -2.5895133e-06 -410.11553 0 297097 -410.11553 -410.11553 -9.2067299e-09 -7.3942899e-09 -7.7474056e-09 -1.2478494e-08 -410.11553 0 Loop time of 0.82425 on 1 procs for 693 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.110549924 -410.115530926 -410.115530926 Force two-norm initial, final = 0.953035 1.85881e-11 Force max component initial, final = 0.89519 1.06786e-11 Final line search alpha, max atom move = 1 1.06786e-11 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70183 | 0.70183 | 0.70183 | 0.0 | 85.15 Neigh | 0.034441 | 0.034441 | 0.034441 | 0.0 | 4.18 Comm | 0.022405 | 0.022405 | 0.022405 | 0.0 | 2.72 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00069308 | 0.00069308 | 0.00069308 | 0.0 | 0.08 Other | | 0.06475 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 70 Dangerous builds = 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 : 297097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297097 -410.02196 -410.02196 291.60177 -208.7198 21.522835 1062.0023 -410.02196 0 297100 -410.02275 -410.02275 571.86596 404.00414 108.66401 1202.9297 -410.02275 0 297200 -410.02691 -410.02691 -22.209781 -38.837304 -6.2710793 -21.52096 -410.02691 0 297300 -410.02694 -410.02694 0.12252801 0.14322544 0.25458998 -0.03023139 -410.02694 0 297400 -410.02694 -410.02694 0.074961261 0.081800537 0.07770351 0.065379735 -410.02694 0 297467 -410.02694 -410.02694 0.031841789 0.045449794 0.04623374 0.0038418344 -410.02694 0 Loop time of 0.715399 on 1 procs for 370 steps with 116 atoms 57.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.021956701 -410.026938704 -410.026938704 Force two-norm initial, final = 0.970126 8.18636e-05 Force max component initial, final = 0.909241 3.95923e-05 Final line search alpha, max atom move = 1 3.95923e-05 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56998 | 0.56998 | 0.56998 | 0.0 | 79.67 Neigh | 0.027527 | 0.027527 | 0.027527 | 0.0 | 3.85 Comm | 0.012766 | 0.012766 | 0.012766 | 0.0 | 1.78 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.01 Modify | 0.00038242 | 0.00038242 | 0.00038242 | 0.0 | 0.05 Other | | 0.1047 | | | 14.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 297467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297467 -409.93867 -409.93867 277.34352 -198.57781 11.801994 1018.8064 -409.93867 0 297500 -409.94297 -409.94297 -10.933976 -7.7926141 -9.5010854 -15.50823 -409.94297 0 297600 -409.9432 -409.9432 -8.7096231 -15.992661 -3.9481834 -6.1880255 -409.9432 0 297700 -409.9432 -409.9432 1.3061625 1.9774115 4.4194834 -2.4784074 -409.9432 0 297800 -409.9432 -409.9432 -0.28994319 -0.070979187 0.5616215 -1.3604719 -409.9432 0 297900 -409.9432 -409.9432 0.65451212 0.38666275 1.1378859 0.4389877 -409.9432 0 298000 -409.9432 -409.9432 0.048982923 0.083102596 -0.0044940812 0.068340253 -409.9432 0 298100 -409.9432 -409.9432 0.0020426841 -0.0017681258 0.0023194653 0.0055767128 -409.9432 0 298200 -409.9432 -409.9432 3.6129866e-07 3.0667411e-06 -5.950451e-06 3.9676059e-06 -409.9432 0 298261 -409.9432 -409.9432 -8.7523952e-08 2.1208285e-08 -1.4904931e-07 -1.3473083e-07 -409.9432 0 Loop time of 0.927624 on 1 procs for 794 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.938668417 -409.943202827 -409.943202827 Force two-norm initial, final = 0.929474 6.95951e-10 Force max component initial, final = 0.872489 1.41974e-10 Final line search alpha, max atom move = 1 1.41974e-10 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80077 | 0.80077 | 0.80077 | 0.0 | 86.33 Neigh | 0.031459 | 0.031459 | 0.031459 | 0.0 | 3.39 Comm | 0.023803 | 0.023803 | 0.023803 | 0.0 | 2.57 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00078058 | 0.00078058 | 0.00078058 | 0.0 | 0.08 Other | | 0.07067 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 66 Dangerous builds = 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 : 298261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298261 -409.86601 -409.86601 272.65741 -196.11931 15.017826 999.07372 -409.86601 0 298300 -409.8697 -409.8697 72.910436 172.19862 -49.408121 95.940812 -409.8697 0 298400 -409.86998 -409.86998 2.5242058 13.186745 -3.613524 -2.0006032 -409.86998 0 298500 -409.86999 -409.86999 -1.6953629 -0.62388734 -1.8032065 -2.6589949 -409.86999 0 298600 -409.86999 -409.86999 0.042116318 0.13860327 -0.10203184 0.089777529 -409.86999 0 298700 -409.86999 -409.86999 0.00014619121 -0.0018784779 -0.00013603355 0.0024530851 -409.86999 0 298800 -409.86999 -409.86999 7.8165753e-07 8.8367901e-06 -1.6722857e-05 1.0231039e-05 -409.86999 0 298900 -409.86999 -409.86999 4.8828956e-09 -1.0455404e-08 3.7179861e-08 -1.207577e-08 -409.86999 0 298920 -409.86999 -409.86999 -2.710941e-10 -1.61077e-09 2.1178577e-09 -1.32037e-09 -409.86999 0 Loop time of 0.938181 on 1 procs for 659 steps with 116 atoms 77.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.86600783 -409.869985155 -409.869985155 Force two-norm initial, final = 0.906629 5.63063e-12 Force max component initial, final = 0.855831 1.81468e-12 Final line search alpha, max atom move = 1 1.81468e-12 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76897 | 0.76897 | 0.76897 | 0.0 | 81.96 Neigh | 0.037829 | 0.037829 | 0.037829 | 0.0 | 4.03 Comm | 0.040598 | 0.040598 | 0.040598 | 0.0 | 4.33 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 0.07 Other | | 0.08996 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 298920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298920 -409.80514 -409.80514 230.87184 -178.59507 39.741643 831.46896 -409.80514 0 299000 -409.80794 -409.80794 -9.518437 -36.512946 -11.256894 19.214529 -409.80794 0 299100 -409.80798 -409.80798 0.14957234 -1.6445919 1.5187118 0.5745971 -409.80798 0 299200 -409.80798 -409.80798 0.011332785 0.030118788 0.0015000905 0.002379477 -409.80798 0 299230 -409.80798 -409.80798 0.030717822 0.041855069 0.031036356 0.019262041 -409.80798 0 Loop time of 0.451966 on 1 procs for 310 steps with 116 atoms 78.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.805143896 -409.807976679 -409.807976679 Force two-norm initial, final = 0.759335 4.8985e-05 Force max component initial, final = 0.712458 3.58777e-05 Final line search alpha, max atom move = 1 3.58777e-05 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36187 | 0.36187 | 0.36187 | 0.0 | 80.07 Neigh | 0.049329 | 0.049329 | 0.049329 | 0.0 | 10.91 Comm | 0.011144 | 0.011144 | 0.011144 | 0.0 | 2.47 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.01 Modify | 0.00035262 | 0.00035262 | 0.00035262 | 0.0 | 0.08 Other | | 0.02922 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 66 Dangerous builds = 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 : 299230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299230 -409.75536 -409.75536 175.98782 -147.30509 26.792428 648.47613 -409.75536 0 299300 -409.75714 -409.75714 17.349436 15.407027 25.82385 10.817432 -409.75714 0 299400 -409.75717 -409.75717 1.0982566 0.39549794 1.4420682 1.4572037 -409.75717 0 299500 -409.75717 -409.75717 0.24462034 0.47671857 0.092019081 0.16512338 -409.75717 0 299600 -409.75717 -409.75717 0.02344346 -0.23887138 0.27784709 0.03135467 -409.75717 0 299700 -409.75717 -409.75717 -1.6852747e-06 -7.2672134e-05 9.0340237e-05 -2.2723927e-05 -409.75717 0 299800 -409.75717 -409.75717 3.9883058e-07 -3.1592499e-07 8.3395654e-07 6.7846018e-07 -409.75717 0 299864 -409.75717 -409.75717 -3.9017544e-08 3.6253584e-08 -5.5185254e-08 -9.8120963e-08 -409.75717 0 Loop time of 0.770171 on 1 procs for 634 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.755359631 -409.757169834 -409.757169834 Force two-norm initial, final = 0.594873 1.01599e-10 Force max component initial, final = 0.555784 8.40887e-11 Final line search alpha, max atom move = 1 8.40887e-11 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66805 | 0.66805 | 0.66805 | 0.0 | 86.74 Neigh | 0.026548 | 0.026548 | 0.026548 | 0.0 | 3.45 Comm | 0.018792 | 0.018792 | 0.018792 | 0.0 | 2.44 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00063586 | 0.00063586 | 0.00063586 | 0.0 | 0.08 Other | | 0.05603 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 299864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299864 -409.71734 -409.71734 132.37755 -111.19779 19.600257 488.73018 -409.71734 0 299900 -409.71831 -409.71831 1.4618907 73.413701 -25.431601 -43.596428 -409.71831 0 300000 -409.71838 -409.71838 -3.3250324 -3.8548198 6.9446918 -13.064969 -409.71838 0 300100 -409.71838 -409.71838 0.1962326 0.19972355 0.31294687 0.076027368 -409.71838 0 300165 -409.71838 -409.71838 0.061210936 0.049526618 0.079117401 0.054988788 -409.71838 0 Loop time of 0.362354 on 1 procs for 301 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.717336783 -409.718376121 -409.718376121 Force two-norm initial, final = 0.448276 9.3598e-05 Force max component initial, final = 0.418949 6.78293e-05 Final line search alpha, max atom move = 1 6.78293e-05 Iterations, force evaluations = 301 602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29413 | 0.29413 | 0.29413 | 0.0 | 81.17 Neigh | 0.029014 | 0.029014 | 0.029014 | 0.0 | 8.01 Comm | 0.010663 | 0.010663 | 0.010663 | 0.0 | 2.94 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00030255 | 0.00030255 | 0.00030255 | 0.0 | 0.08 Other | | 0.02817 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 300165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300165 -409.69161 -409.69161 90.81067 -67.935358 13.675091 326.69228 -409.69161 0 300200 -409.69205 -409.69205 14.957926 -8.5025126 33.319667 20.056624 -409.69205 0 300300 -409.69208 -409.69208 -3.1498869 -3.475243 -1.161779 -4.8126387 -409.69208 0 300400 -409.69208 -409.69208 0.068083469 0.046046755 -0.22835983 0.38656349 -409.69208 0 300500 -409.69208 -409.69208 0.032534456 0.022582038 0.027215078 0.047806254 -409.69208 0 300600 -409.69208 -409.69208 0.00073527254 0.010898107 -0.0079789115 -0.00071337815 -409.69208 0 300619 -409.69208 -409.69208 -0.00087873239 0.0038535858 -0.0062771863 -0.0002125967 -409.69208 0 Loop time of 0.763192 on 1 procs for 454 steps with 116 atoms 63.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.691606119 -409.692078535 -409.692078535 Force two-norm initial, final = 0.298673 6.38238e-06 Force max component initial, final = 0.280086 5.38215e-06 Final line search alpha, max atom move = 1 5.38215e-06 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64854 | 0.64854 | 0.64854 | 0.0 | 84.98 Neigh | 0.022834 | 0.022834 | 0.022834 | 0.0 | 2.99 Comm | 0.04986 | 0.04986 | 0.04986 | 0.0 | 6.53 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00045896 | 0.00045896 | 0.00045896 | 0.0 | 0.06 Other | | 0.04141 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 48 Dangerous builds = 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 : 300619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300619 -409.67914 -409.67914 90.78945 74.36502 6.4107658 191.59256 -409.67914 0 300700 -409.67931 -409.67931 1.9954187 2.5921171 1.1825093 2.2116298 -409.67931 0 300800 -409.67931 -409.67931 0.1813142 0.18950712 -0.088448682 0.44288416 -409.67931 0 300900 -409.67931 -409.67931 0.21794413 0.31056922 0.2922369 0.051026274 -409.67931 0 301000 -409.67931 -409.67931 -0.073652729 -0.1344461 -0.092499115 0.0059870312 -409.67931 0 301100 -409.67931 -409.67931 0.0045896188 0.004762776 0.004883199 0.0041228814 -409.67931 0 301200 -409.67931 -409.67931 -3.8988687e-05 -4.5074085e-05 0.00011990713 -0.0001917991 -409.67931 0 301300 -409.67931 -409.67931 3.2145768e-07 2.7200507e-07 3.6993411e-07 3.2243387e-07 -409.67931 0 301400 -409.67931 -409.67931 -7.653282e-09 -9.0199578e-08 8.8412e-08 -2.1172268e-08 -409.67931 0 301500 -409.67931 -409.67931 -3.6875794e-10 -6.7704009e-10 -1.7862837e-09 1.3570499e-09 -409.67931 0 301569 -409.67931 -409.67931 2.2169268e-09 2.0170806e-09 7.2473452e-10 3.9089653e-09 -409.67931 0 Loop time of 1.34327 on 1 procs for 950 steps with 116 atoms 71.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.679138502 -409.679310081 -409.679310081 Force two-norm initial, final = 0.183445 5.0768e-12 Force max component initial, final = 0.164276 3.35171e-12 Final line search alpha, max atom move = 1 3.35171e-12 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1602 | 1.1602 | 1.1602 | 0.0 | 86.37 Neigh | 0.01231 | 0.01231 | 0.01231 | 0.0 | 0.92 Comm | 0.043617 | 0.043617 | 0.043617 | 0.0 | 3.25 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.02 Modify | 0.00092578 | 0.00092578 | 0.00092578 | 0.0 | 0.07 Other | | 0.126 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19530 ave 19530 max 19530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19530 Ave neighs/atom = 168.362 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 301569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301569 -409.67995 -409.67995 -3.6056101 0.15883424 -2.3259371 -8.6497274 -409.67995 0 301600 -409.67996 -409.67996 3.3593731 4.0960565 1.9735668 4.0084961 -409.67996 0 301700 -409.67996 -409.67996 -0.67119893 -2.4230246 -0.41364531 0.82307309 -409.67996 0 301800 -409.67996 -409.67996 1.0526216 1.4553707 0.39211913 1.3103751 -409.67996 0 301900 -409.67996 -409.67996 -0.21516054 -0.16627445 -0.17386249 -0.3053447 -409.67996 0 302000 -409.67996 -409.67996 -0.001858675 0.0060117398 -0.009421516 -0.0021662488 -409.67996 0 302100 -409.67996 -409.67996 1.196483e-06 -1.8127852e-05 1.0860246e-05 1.0857055e-05 -409.67996 0 302172 -409.67996 -409.67996 -2.8015321e-07 -8.4957384e-07 3.1397676e-07 -3.0486255e-07 -409.67996 0 Loop time of 0.669603 on 1 procs for 603 steps with 116 atoms 84.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.679954105 -409.679963351 -409.679963351 Force two-norm initial, final = 0.0139483 1.10682e-09 Force max component initial, final = 0.00741712 7.28504e-10 Final line search alpha, max atom move = 1 7.28504e-10 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60225 | 0.60225 | 0.60225 | 0.0 | 89.94 Neigh | 0.0023649 | 0.0023649 | 0.0023649 | 0.0 | 0.35 Comm | 0.015475 | 0.015475 | 0.015475 | 0.0 | 2.31 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00054264 | 0.00054264 | 0.00054264 | 0.0 | 0.08 Other | | 0.04886 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 4 Dangerous builds = 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 : 302172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302172 -409.69401 -409.69401 -92.141865 -61.312296 -10.699977 -204.41332 -409.69401 0 302200 -409.69419 -409.69419 -4.5843826 7.8697834 -14.174645 -7.448286 -409.69419 0 302300 -409.6942 -409.6942 -2.9428738 -3.2426328 -3.5386773 -2.0473112 -409.6942 0 302400 -409.6942 -409.6942 -0.026218156 -0.057580248 0.083773845 -0.10484806 -409.6942 0 302500 -409.6942 -409.6942 0.27326055 0.4467499 0.34890379 0.024127974 -409.6942 0 302600 -409.6942 -409.6942 0.0025704156 -0.0031932142 -0.00097395995 0.011878421 -409.6942 0 302700 -409.6942 -409.6942 6.8011919e-06 -2.5193588e-05 -4.3648597e-05 8.924576e-05 -409.6942 0 302800 -409.6942 -409.6942 1.9046545e-08 8.5450399e-08 -3.7971628e-08 9.6608636e-09 -409.6942 0 302900 -409.6942 -409.6942 2.0904818e-08 3.0137259e-08 3.0522918e-08 2.0542758e-09 -409.6942 0 303000 -409.6942 -409.6942 -2.3987006e-09 -3.2672604e-09 -1.5437346e-09 -2.3851067e-09 -409.6942 0 303028 -409.6942 -409.6942 6.6069337e-10 6.0490308e-10 4.5271427e-10 9.2446276e-10 -409.6942 0 Loop time of 1.02157 on 1 procs for 856 steps with 116 atoms 78.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.694008924 -409.694203216 -409.694203216 Force two-norm initial, final = 0.190819 1.59956e-12 Force max component initial, final = 0.175283 7.92708e-13 Final line search alpha, max atom move = 1 7.92708e-13 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90064 | 0.90064 | 0.90064 | 0.0 | 88.16 Neigh | 0.010449 | 0.010449 | 0.010449 | 0.0 | 1.02 Comm | 0.024486 | 0.024486 | 0.024486 | 0.0 | 2.40 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.01 Modify | 0.00081754 | 0.00081754 | 0.00081754 | 0.0 | 0.08 Other | | 0.08502 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 303028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303028 -409.72128 -409.72128 -91.112726 75.642616 -16.688822 -332.29197 -409.72128 0 303100 -409.72178 -409.72178 -1.9425664 -1.1340349 -0.50120705 -4.1924573 -409.72178 0 303200 -409.72179 -409.72179 -2.3385332 -7.5856627 -6.466257 7.0363202 -409.72179 0 303300 -409.72179 -409.72179 1.0186686 0.21213974 1.7369187 1.1069473 -409.72179 0 303400 -409.72179 -409.72179 -0.12417208 -0.070305178 -0.23889106 -0.063319998 -409.72179 0 303500 -409.72179 -409.72179 -0.027605005 -0.078939234 0.068530683 -0.072406463 -409.72179 0 303600 -409.72179 -409.72179 -9.6684066e-06 -3.580697e-05 2.8318954e-05 -2.1517204e-05 -409.72179 0 303700 -409.72179 -409.72179 -3.6300591e-07 -9.3599104e-07 2.9295964e-06 -3.0826231e-06 -409.72179 0 303800 -409.72179 -409.72179 2.5649114e-09 -3.9101512e-09 1.4168022e-09 1.0188083e-08 -409.72179 0 303900 -409.72179 -409.72179 -2.64837e-10 5.9211415e-10 9.1146159e-11 -1.4777713e-09 -409.72179 0 303946 -409.72179 -409.72179 -2.4670529e-10 3.0444913e-09 4.661149e-10 -4.2507221e-09 -409.72179 0 Loop time of 1.15881 on 1 procs for 918 steps with 116 atoms 77.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.721283882 -409.721790261 -409.721790261 Force two-norm initial, final = 0.304812 4.75758e-12 Force max component initial, final = 0.284913 3.64479e-12 Final line search alpha, max atom move = 1 3.64479e-12 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99465 | 0.99465 | 0.99465 | 0.0 | 85.83 Neigh | 0.027736 | 0.027736 | 0.027736 | 0.0 | 2.39 Comm | 0.045309 | 0.045309 | 0.045309 | 0.0 | 3.91 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.01 Modify | 0.00094366 | 0.00094366 | 0.00094366 | 0.0 | 0.08 Other | | 0.09002 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 38 Dangerous builds = 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 : 303946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303946 -409.76072 -409.76072 -132.25875 110.63708 -22.319832 -485.0935 -409.76072 0 304000 -409.76177 -409.76177 9.303622 -20.904362 0.016765971 48.798462 -409.76177 0 304100 -409.7618 -409.7618 -0.089599962 -0.83947896 0.0084625547 0.56221652 -409.7618 0 304200 -409.7618 -409.7618 -0.037318403 -0.039602955 -0.025465375 -0.046886878 -409.7618 0 304300 -409.7618 -409.7618 -0.0016658927 -0.0027869386 -0.0015599952 -0.00065074434 -409.7618 0 304400 -409.7618 -409.7618 3.4335233e-05 6.9631346e-05 7.0977866e-06 2.6276568e-05 -409.7618 0 304466 -409.7618 -409.7618 3.4174582e-05 4.3266275e-05 3.3413049e-05 2.5844423e-05 -409.7618 0 Loop time of 0.526984 on 1 procs for 520 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.760724188 -409.761799524 -409.761799524 Force two-norm initial, final = 0.444833 5.27124e-08 Force max component initial, final = 0.415885 3.70849e-08 Final line search alpha, max atom move = 1 3.70849e-08 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43555 | 0.43555 | 0.43555 | 0.0 | 82.65 Neigh | 0.031367 | 0.031367 | 0.031367 | 0.0 | 5.95 Comm | 0.015652 | 0.015652 | 0.015652 | 0.0 | 2.97 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.02 Modify | 0.00049019 | 0.00049019 | 0.00049019 | 0.0 | 0.09 Other | | 0.04383 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 304466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304466 -409.81191 -409.81191 -169.26382 143.61106 -27.623912 -623.77861 -409.81191 0 304500 -409.81362 -409.81362 -0.47404187 -8.2077292 -5.6426299 12.428233 -409.81362 0 304600 -409.81371 -409.81371 -0.42101358 -1.2158209 0.40029588 -0.44751576 -409.81371 0 304700 -409.81371 -409.81371 0.63264243 0.83020017 0.68463454 0.38309259 -409.81371 0 304800 -409.81371 -409.81371 -0.11099642 -0.25002729 -0.34227846 0.2593165 -409.81371 0 304900 -409.81371 -409.81371 0.017781622 -0.09264521 0.025665936 0.12032414 -409.81371 0 304946 -409.81371 -409.81371 -0.00055369473 0.0012344555 -0.0070323696 0.0041368299 -409.81371 0 Loop time of 0.469387 on 1 procs for 480 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.811907824 -409.813714344 -409.813714344 Force two-norm initial, final = 0.572362 8.19653e-06 Force max component initial, final = 0.534706 6.02725e-06 Final line search alpha, max atom move = 1 6.02725e-06 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38863 | 0.38863 | 0.38863 | 0.0 | 82.79 Neigh | 0.027678 | 0.027678 | 0.027678 | 0.0 | 5.90 Comm | 0.013754 | 0.013754 | 0.013754 | 0.0 | 2.93 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00043011 | 0.00043011 | 0.00043011 | 0.0 | 0.09 Other | | 0.0388 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 304946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304946 -409.87399 -409.87399 -194.18958 176.92504 -21.115094 -738.37867 -409.87399 0 305000 -409.87653 -409.87653 8.8475824 -22.86852 -57.313137 106.7244 -409.87653 0 305100 -409.8766 -409.8766 0.26301965 -0.76751388 0.76526043 0.79131242 -409.8766 0 305200 -409.8766 -409.8766 0.89883656 2.600936 -0.34725573 0.4428294 -409.8766 0 305300 -409.8766 -409.8766 -1.2910578 -1.7414453 -1.0480262 -1.083702 -409.8766 0 305400 -409.8766 -409.8766 -0.0069310378 0.032453574 -0.0024248402 -0.050821847 -409.8766 0 305491 -409.8766 -409.8766 0.017091043 0.025135951 -0.018358965 0.044496145 -409.8766 0 Loop time of 0.530878 on 1 procs for 545 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.873990953 -409.876601222 -409.876601222 Force two-norm initial, final = 0.678743 6.77942e-05 Force max component initial, final = 0.632825 3.81395e-05 Final line search alpha, max atom move = 1 3.81395e-05 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.442 | 0.442 | 0.442 | 0.0 | 83.26 Neigh | 0.028841 | 0.028841 | 0.028841 | 0.0 | 5.43 Comm | 0.01588 | 0.01588 | 0.01588 | 0.0 | 2.99 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00049329 | 0.00049329 | 0.00049329 | 0.0 | 0.09 Other | | 0.04358 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 305491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305491 -409.9464 -409.9464 -207.98486 189.97311 24.608672 -838.53636 -409.9464 0 305500 -409.94915 -409.94915 413.77382 297.72122 396.69524 546.905 -409.94915 0 305600 -409.95001 -409.95001 5.8620006 -6.3509402 4.658783 19.278159 -409.95001 0 305700 -409.95002 -409.95002 -2.0449846 -3.0566223 -0.4686105 -2.6097211 -409.95002 0 305800 -409.95002 -409.95002 -0.095142318 -0.97726853 -0.11136776 0.80320933 -409.95002 0 305900 -409.95002 -409.95002 -0.62522153 -0.56525005 0.50353725 -1.8139518 -409.95002 0 306000 -409.95002 -409.95002 -0.15383965 -0.085827746 -0.15290695 -0.22278425 -409.95002 0 306100 -409.95002 -409.95002 -0.035212097 -0.1283947 -0.0080300148 0.030788423 -409.95002 0 306200 -409.95002 -409.95002 0.14402687 0.052500357 0.23137335 0.14820689 -409.95002 0 306300 -409.95002 -409.95002 0.0012060168 0.0048653398 -0.0072896091 0.0060423197 -409.95002 0 306400 -409.95002 -409.95002 1.8309239e-05 2.3033295e-05 2.3422568e-05 8.4718521e-06 -409.95002 0 306500 -409.95002 -409.95002 9.8903972e-10 8.6259093e-09 1.0021313e-08 -1.5680103e-08 -409.95002 0 306600 -409.95002 -409.95002 -7.3340327e-08 -6.6444559e-08 -6.9615249e-08 -8.3961172e-08 -409.95002 0 306700 -409.95002 -409.95002 3.3938634e-09 2.9788422e-09 7.9824495e-10 6.4045031e-09 -409.95002 0 306725 -409.95002 -409.95002 -8.2735076e-09 -8.9535817e-09 -6.0719017e-09 -9.7950393e-09 -409.95002 0 Loop time of 1.79492 on 1 procs for 1234 steps with 116 atoms 75.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.94640306 -409.950019266 -409.950019266 Force two-norm initial, final = 0.768603 1.25857e-11 Force max component initial, final = 0.718506 8.39435e-12 Final line search alpha, max atom move = 1 8.39435e-12 Iterations, force evaluations = 1234 2468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5545 | 1.5545 | 1.5545 | 0.0 | 86.60 Neigh | 0.034987 | 0.034987 | 0.034987 | 0.0 | 1.95 Comm | 0.063421 | 0.063421 | 0.063421 | 0.0 | 3.53 Output | 0.00031161 | 0.00031161 | 0.00031161 | 0.0 | 0.02 Modify | 0.0013573 | 0.0013573 | 0.0013573 | 0.0 | 0.08 Other | | 0.1404 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 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 : 306725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306725 -410.02961 -410.02961 -280.00736 149.14515 -34.372264 -954.79496 -410.02961 0 306800 -410.03422 -410.03422 -40.082586 -150.58947 73.580335 -43.238623 -410.03422 0 306900 -410.03427 -410.03427 1.4368085 1.6406537 5.0749336 -2.4051617 -410.03427 0 307000 -410.03428 -410.03428 -2.4570882 -6.617651 -2.1634237 1.4098101 -410.03428 0 307100 -410.03428 -410.03428 -0.12511438 -0.25395912 -0.20972198 0.088337954 -410.03428 0 307200 -410.03428 -410.03428 -0.035765459 -0.14378987 0.12603356 -0.089540067 -410.03428 0 307300 -410.03428 -410.03428 -0.045706512 -0.079870862 -0.064995555 0.0077468811 -410.03428 0 307400 -410.03428 -410.03428 -0.0029769069 -0.006875352 -0.0046259913 0.0025706226 -410.03428 0 307500 -410.03428 -410.03428 -0.00088810011 -0.00049562886 -0.00024156762 -0.0019271039 -410.03428 0 307600 -410.03428 -410.03428 -1.1011929e-07 -1.8893836e-07 -5.7254709e-08 -8.4164804e-08 -410.03428 0 307673 -410.03428 -410.03428 9.7220346e-09 -1.2464005e-09 9.5979958e-09 2.0814509e-08 -410.03428 0 Loop time of 1.49995 on 1 procs for 948 steps with 116 atoms 63.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.029609167 -410.034275701 -410.034275701 Force two-norm initial, final = 0.865038 1.97905e-11 Force max component initial, final = 0.817906 1.78332e-11 Final line search alpha, max atom move = 1 1.78332e-11 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1961 | 1.1961 | 1.1961 | 0.0 | 79.74 Neigh | 0.10969 | 0.10969 | 0.10969 | 0.0 | 7.31 Comm | 0.058179 | 0.058179 | 0.058179 | 0.0 | 3.88 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00090981 | 0.00090981 | 0.00090981 | 0.0 | 0.06 Other | | 0.1349 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 80 Dangerous builds = 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 : 307673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307673 -410.11939 -410.11939 -269.74764 183.35631 -16.002718 -976.59652 -410.11939 0 307700 -410.12369 -410.12369 -44.79079 -21.878551 -35.037419 -77.4564 -410.12369 0 307800 -410.12409 -410.12409 4.536361 -6.2888009 14.837871 5.0600126 -410.12409 0 307900 -410.12409 -410.12409 -0.36414456 0.63461874 -1.8414692 0.11441679 -410.12409 0 308000 -410.12409 -410.12409 -0.45819684 -1.0034331 -0.60428518 0.23312771 -410.12409 0 308100 -410.12409 -410.12409 -0.36986642 -0.31391909 -0.42393486 -0.3717453 -410.12409 0 308200 -410.12409 -410.12409 0.01748093 0.047750214 0.0074391603 -0.0027465841 -410.12409 0 308300 -410.12409 -410.12409 -3.9635533e-05 0.00014851719 -0.00041007418 0.00014265039 -410.12409 0 308400 -410.12409 -410.12409 1.6471796e-06 1.7048629e-06 1.6121229e-06 1.6245529e-06 -410.12409 0 308500 -410.12409 -410.12409 -3.7967576e-09 -4.7239928e-09 -7.4090152e-09 7.4273525e-10 -410.12409 0 308550 -410.12409 -410.12409 3.9958727e-09 4.2160627e-09 6.8648439e-09 9.067116e-10 -410.12409 0 Loop time of 1.56978 on 1 procs for 877 steps with 116 atoms 54.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.119387458 -410.124092562 -410.124092562 Force two-norm initial, final = 0.889637 7.69112e-12 Force max component initial, final = 0.836322 5.87745e-12 Final line search alpha, max atom move = 1 5.87745e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.391 | 1.391 | 1.391 | 0.0 | 88.61 Neigh | 0.023114 | 0.023114 | 0.023114 | 0.0 | 1.47 Comm | 0.024458 | 0.024458 | 0.024458 | 0.0 | 1.56 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.0008378 | 0.0008378 | 0.0008378 | 0.0 | 0.05 Other | | 0.1302 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 308550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308550 -410.20897 -410.20897 -266.48671 159.10952 5.202907 -963.77255 -410.20897 0 308600 -410.2135 -410.2135 -89.687541 -179.8943 12.23254 -101.40087 -410.2135 0 308700 -410.21366 -410.21366 -1.9259567 -2.0500661 -4.3410607 0.61325658 -410.21366 0 308800 -410.21366 -410.21366 0.1305274 0.45309047 -0.0076646769 -0.053843607 -410.21366 0 308900 -410.21366 -410.21366 0.004071375 -0.0027186136 0.034420634 -0.019487895 -410.21366 0 308925 -410.21366 -410.21366 0.00041231584 0.0005523436 1.6101004e-05 0.00066850293 -410.21366 0 Loop time of 0.804683 on 1 procs for 375 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.208969689 -410.213660013 -410.213660013 Force two-norm initial, final = 0.875284 1.20974e-06 Force max component initial, final = 0.82512 5.7245e-07 Final line search alpha, max atom move = 1 5.7245e-07 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66495 | 0.66495 | 0.66495 | 0.0 | 82.63 Neigh | 0.087224 | 0.087224 | 0.087224 | 0.0 | 10.84 Comm | 0.01214 | 0.01214 | 0.01214 | 0.0 | 1.51 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00037169 | 0.00037169 | 0.00037169 | 0.0 | 0.05 Other | | 0.03992 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 308925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308925 -410.29334 -410.29334 -234.58158 141.45053 -26.812372 -818.38289 -410.29334 0 309000 -410.29733 -410.29733 -1.7853219 -4.5011773 -4.6484842 3.7936959 -410.29733 0 309100 -410.29739 -410.29739 -0.47267824 1.4735303 -1.6620192 -1.2295458 -410.29739 0 309200 -410.29739 -410.29739 2.2156979 1.5874641 3.7909305 1.268699 -410.29739 0 309300 -410.29739 -410.29739 0.0037522026 0.0094477255 0.06505715 -0.063248267 -410.29739 0 309400 -410.29739 -410.29739 -0.0047681782 -0.0051147316 -0.0041431228 -0.0050466802 -410.29739 0 309500 -410.29739 -410.29739 0.00042382753 0.00054369203 0.00030907357 0.00041871701 -410.29739 0 309600 -410.29739 -410.29739 -3.463545e-06 -4.9061177e-06 -3.1355758e-06 -2.3489416e-06 -410.29739 0 309617 -410.29739 -410.29739 -1.7231068e-06 4.4640574e-07 -5.0566581e-06 -5.5906787e-07 -410.29739 0 Loop time of 1.06218 on 1 procs for 692 steps with 116 atoms 64.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.293342228 -410.297390571 -410.297390571 Force two-norm initial, final = 0.75024 7.07022e-09 Force max component initial, final = 0.700466 4.32716e-09 Final line search alpha, max atom move = 1 4.32716e-09 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82639 | 0.82639 | 0.82639 | 0.0 | 77.80 Neigh | 0.045039 | 0.045039 | 0.045039 | 0.0 | 4.24 Comm | 0.051929 | 0.051929 | 0.051929 | 0.0 | 4.89 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00068331 | 0.00068331 | 0.00068331 | 0.0 | 0.06 Other | | 0.138 | | | 12.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 309617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309617 -410.36636 -410.36636 -162.15213 96.235992 63.825059 -646.51744 -410.36636 0 309700 -410.36891 -410.36891 -27.162896 -48.16729 3.246971 -36.568369 -410.36891 0 309800 -410.36893 -410.36893 -2.9276558 -0.97805157 -2.3933974 -5.4115183 -410.36893 0 309900 -410.36893 -410.36893 1.1300554 1.4580386 1.3430488 0.58907872 -410.36893 0 310000 -410.36893 -410.36893 0.53809098 0.2827123 0.76639102 0.56516963 -410.36893 0 310100 -410.36893 -410.36893 -0.0004389334 -0.0069588202 0.0030060407 0.0026359794 -410.36893 0 310200 -410.36893 -410.36893 -9.0727162e-05 1.1894904e-07 4.4584641e-06 -0.0002767589 -410.36893 0 310282 -410.36893 -410.36893 -3.9824264e-05 -3.1788261e-05 -3.3142942e-05 -5.454159e-05 -410.36893 0 Loop time of 1.11288 on 1 procs for 665 steps with 116 atoms 57.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.36636211 -410.368930611 -410.368930611 Force two-norm initial, final = 0.596252 6.13894e-08 Force max component initial, final = 0.553221 4.66796e-08 Final line search alpha, max atom move = 1 4.66796e-08 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93056 | 0.93056 | 0.93056 | 0.0 | 83.62 Neigh | 0.032655 | 0.032655 | 0.032655 | 0.0 | 2.93 Comm | 0.01931 | 0.01931 | 0.01931 | 0.0 | 1.74 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.0006144 | 0.0006144 | 0.0006144 | 0.0 | 0.06 Other | | 0.1296 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 76 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 310282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310282 -410.42072 -410.42072 -149.42094 -32.157702 62.345107 -478.45023 -410.42072 0 310300 -410.422 -410.422 89.964459 33.955887 120.44361 115.49388 -410.422 0 310400 -410.42216 -410.42216 -1.5304209 -1.8293168 -1.3073053 -1.4546406 -410.42216 0 310500 -410.42216 -410.42216 -0.15430705 -0.65389901 0.95964845 -0.76867059 -410.42216 0 310600 -410.42216 -410.42216 -0.010601233 0.039624057 -0.10824079 0.036813035 -410.42216 0 310700 -410.42216 -410.42216 -1.0291307e-06 -4.4807838e-06 -2.80931e-05 2.9486491e-05 -410.42216 0 310708 -410.42216 -410.42216 -4.3111109e-06 -3.7492423e-05 -1.4503066e-05 3.9062157e-05 -410.42216 0 Loop time of 0.886551 on 1 procs for 426 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.420720218 -410.422160473 -410.422160473 Force two-norm initial, final = 0.440517 6.30396e-08 Force max component initial, final = 0.409348 3.3424e-08 Final line search alpha, max atom move = 1 3.3424e-08 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71413 | 0.71413 | 0.71413 | 0.0 | 80.55 Neigh | 0.047861 | 0.047861 | 0.047861 | 0.0 | 5.40 Comm | 0.026044 | 0.026044 | 0.026044 | 0.0 | 2.94 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.01 Modify | 0.016101 | 0.016101 | 0.016101 | 0.0 | 1.82 Other | | 0.08228 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 82 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 310708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310708 -410.45253 -410.45253 -92.903563 -105.56717 136.24612 -309.38964 -410.45253 0 310800 -410.45305 -410.45305 3.2448711 5.4695461 -0.011478238 4.2765455 -410.45305 0 310900 -410.45305 -410.45305 0.9306464 0.68574582 0.91085988 1.1953335 -410.45305 0 311000 -410.45305 -410.45305 0.51861227 0.67414043 0.39025504 0.49144135 -410.45305 0 311100 -410.45305 -410.45305 -0.00010412054 -0.0042607449 0.0077377648 -0.0037893815 -410.45305 0 311200 -410.45305 -410.45305 0.00078255438 0.00017417642 -0.00038194983 0.0025554365 -410.45305 0 311300 -410.45305 -410.45305 0.00022380993 0.00026206863 0.00027898174 0.00013037942 -410.45305 0 311400 -410.45305 -410.45305 1.0367946e-05 1.2637909e-05 5.3760102e-06 1.3089918e-05 -410.45305 0 311500 -410.45305 -410.45305 1.6474978e-07 2.1008588e-07 1.4199391e-07 1.4216956e-07 -410.45305 0 311512 -410.45305 -410.45305 2.5440374e-09 3.1833076e-09 2.262209e-09 2.1865956e-09 -410.45305 0 Loop time of 1.62632 on 1 procs for 804 steps with 116 atoms 53.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.452527318 -410.453050135 -410.453050135 Force two-norm initial, final = 0.315497 7.02057e-12 Force max component initial, final = 0.264669 2.72309e-12 Final line search alpha, max atom move = 1 2.72309e-12 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3279 | 1.3279 | 1.3279 | 0.0 | 81.65 Neigh | 0.028895 | 0.028895 | 0.028895 | 0.0 | 1.78 Comm | 0.072393 | 0.072393 | 0.072393 | 0.0 | 4.45 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.00089097 | 0.00089097 | 0.00089097 | 0.0 | 0.05 Other | | 0.1961 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 28 Dangerous builds = 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 : 311512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311512 -410.45853 -410.45853 -16.265304 -186.64184 183.62586 -45.779926 -410.45853 0 311600 -410.45859 -410.45859 -0.061366799 1.4735982 -0.15066797 -1.5070306 -410.45859 0 311700 -410.45859 -410.45859 0.42401076 1.2945343 0.21569732 -0.2381993 -410.45859 0 311800 -410.45859 -410.45859 0.17419869 0.041992966 0.39379718 0.086805937 -410.45859 0 311900 -410.45859 -410.45859 -0.5133152 -0.54718617 -0.61538394 -0.37737548 -410.45859 0 312000 -410.45859 -410.45859 0.0026621156 0.022638636 0.030849556 -0.045501845 -410.45859 0 312100 -410.45859 -410.45859 0.0073729927 -0.012715495 -0.015679694 0.050514168 -410.45859 0 312200 -410.45859 -410.45859 -0.027895849 -0.025341446 -0.025212851 -0.03313325 -410.45859 0 312300 -410.45859 -410.45859 -1.0399487e-05 -0.00017768303 0.00016706584 -2.0581273e-05 -410.45859 0 312375 -410.45859 -410.45859 2.3374544e-07 3.9004364e-07 3.0068147e-08 2.8112453e-07 -410.45859 0 Loop time of 1.02835 on 1 procs for 863 steps with 116 atoms 87.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.458530331 -410.458594181 -410.458594181 Force two-norm initial, final = 0.228673 4.38602e-10 Force max component initial, final = 0.159652 3.33686e-10 Final line search alpha, max atom move = 1 3.33686e-10 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89826 | 0.89826 | 0.89826 | 0.0 | 87.35 Neigh | 0.0061445 | 0.0061445 | 0.0061445 | 0.0 | 0.60 Comm | 0.02496 | 0.02496 | 0.02496 | 0.0 | 2.43 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.00090337 | 0.00090337 | 0.00090337 | 0.0 | 0.09 Other | | 0.09791 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 312375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312375 -410.44053 -410.44053 40.456434 -259.23572 203.90911 176.69591 -410.44053 0 312400 -410.44075 -410.44075 45.595527 35.474446 58.381442 42.930693 -410.44075 0 312500 -410.44078 -410.44078 -0.56875964 -0.75469279 1.2409261 -2.1925123 -410.44078 0 312600 -410.44078 -410.44078 1.7417773 2.743485 1.1656589 1.3161878 -410.44078 0 312700 -410.44078 -410.44078 0.05368461 -0.55276552 0.18935892 0.52446043 -410.44078 0 312800 -410.44078 -410.44078 -0.35436559 0.50813481 -0.55474868 -1.0164829 -410.44078 0 312900 -410.44078 -410.44078 -0.32575432 0.044202827 -0.7050282 -0.31643758 -410.44078 0 313000 -410.44078 -410.44078 -0.13275698 -0.30247159 0.18904594 -0.28484528 -410.44078 0 313100 -410.44078 -410.44078 -0.011404261 -0.013380046 -0.010221066 -0.010611671 -410.44078 0 313200 -410.44078 -410.44078 -4.3567174e-06 9.0901919e-06 -1.3510242e-05 -8.6501017e-06 -410.44078 0 313240 -410.44078 -410.44078 -1.351456e-05 -3.8809249e-05 -1.4331263e-05 1.2596833e-05 -410.44078 0 Loop time of 1.37953 on 1 procs for 865 steps with 116 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.440528933 -410.440776731 -410.440776731 Force two-norm initial, final = 0.324946 3.80641e-08 Force max component initial, final = 0.221745 3.32058e-08 Final line search alpha, max atom move = 1 3.32058e-08 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1397 | 1.1397 | 1.1397 | 0.0 | 82.61 Neigh | 0.018594 | 0.018594 | 0.018594 | 0.0 | 1.35 Comm | 0.071243 | 0.071243 | 0.071243 | 0.0 | 5.16 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00092649 | 0.00092649 | 0.00092649 | 0.0 | 0.07 Other | | 0.1489 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 313240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313240 -410.40403 -410.40403 59.740714 -312.26034 199.31509 292.1674 -410.40403 0 313300 -410.40468 -410.40468 17.744946 19.415076 5.1384284 28.681335 -410.40468 0 313400 -410.40469 -410.40469 -2.0939235 1.9108716 -6.4049038 -1.7877383 -410.40469 0 313500 -410.40469 -410.40469 0.38028191 0.31019832 0.11251251 0.71813491 -410.40469 0 313600 -410.40469 -410.40469 0.083483255 0.071212849 0.0255757 0.15366122 -410.40469 0 313609 -410.40469 -410.40469 0.0046769076 0.007703263 -0.00020295009 0.00653041 -410.40469 0 Loop time of 0.575856 on 1 procs for 369 steps with 116 atoms 72.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.404030683 -410.404691426 -410.404691426 Force two-norm initial, final = 0.416715 2.7247e-05 Force max component initial, final = 0.267112 6.59165e-06 Final line search alpha, max atom move = 1 6.59165e-06 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47687 | 0.47687 | 0.47687 | 0.0 | 82.81 Neigh | 0.033996 | 0.033996 | 0.033996 | 0.0 | 5.90 Comm | 0.012523 | 0.012523 | 0.012523 | 0.0 | 2.17 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.00040579 | 0.00040579 | 0.00040579 | 0.0 | 0.07 Other | | 0.05199 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 313609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313609 -410.36101 -410.36101 102.9148 12.929517 -99.328076 395.14294 -410.36101 0 313700 -410.36195 -410.36195 -1.3040929 6.7783915 -8.9850419 -1.7056283 -410.36195 0 313800 -410.36196 -410.36196 -0.24807394 -0.25891146 -0.306337 -0.17897335 -410.36196 0 313900 -410.36196 -410.36196 0.0043185011 0.0010296177 0.003339472 0.0085864135 -410.36196 0 314000 -410.36196 -410.36196 8.3869743e-06 1.2790869e-05 5.7287869e-06 6.6412667e-06 -410.36196 0 314100 -410.36196 -410.36196 3.1703316e-08 2.5192582e-08 4.4813005e-08 2.5104362e-08 -410.36196 0 314200 -410.36196 -410.36196 1.9465078e-08 2.5500306e-08 1.5882755e-08 1.7012172e-08 -410.36196 0 314300 -410.36196 -410.36196 -5.2075221e-09 -7.2356172e-09 5.3203444e-09 -1.3707294e-08 -410.36196 0 314370 -410.36196 -410.36196 2.0911804e-10 2.0790417e-10 -1.6203654e-09 2.0398154e-09 -410.36196 0 Loop time of 0.780504 on 1 procs for 761 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 = -410.361009297 -410.361957373 -410.361957373 Force two-norm initial, final = 0.369959 2.62494e-12 Force max component initial, final = 0.33803 1.74479e-12 Final line search alpha, max atom move = 1 1.74479e-12 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67342 | 0.67342 | 0.67342 | 0.0 | 86.28 Neigh | 0.015087 | 0.015087 | 0.015087 | 0.0 | 1.93 Comm | 0.021919 | 0.021919 | 0.021919 | 0.0 | 2.81 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.02 Modify | 0.00075603 | 0.00075603 | 0.00075603 | 0.0 | 0.10 Other | | 0.06917 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 314370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314370 -410.30648 -410.30648 133.13573 -313.42961 182.71437 530.12244 -410.30648 0 314400 -410.30797 -410.30797 -57.94816 -113.07247 -22.735248 -38.036766 -410.30797 0 314500 -410.30807 -410.30807 -1.2943592 -6.9387089 -2.4507935 5.5064248 -410.30807 0 314600 -410.30807 -410.30807 0.10470458 0.67396235 0.91143582 -1.2712844 -410.30807 0 314700 -410.30807 -410.30807 -0.13416778 -0.17257359 -0.080877251 -0.14905251 -410.30807 0 314763 -410.30807 -410.30807 0.02149455 -0.020121314 0.048188373 0.036416591 -410.30807 0 Loop time of 0.703286 on 1 procs for 393 steps with 116 atoms 62.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.306475098 -410.308072227 -410.308072227 Force two-norm initial, final = 0.573446 5.71141e-05 Force max component initial, final = 0.453544 4.12262e-05 Final line search alpha, max atom move = 1 4.12262e-05 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54678 | 0.54678 | 0.54678 | 0.0 | 77.75 Neigh | 0.023373 | 0.023373 | 0.023373 | 0.0 | 3.32 Comm | 0.045934 | 0.045934 | 0.045934 | 0.0 | 6.53 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.01 Modify | 0.01363 | 0.01363 | 0.01363 | 0.0 | 1.94 Other | | 0.07347 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 314763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314763 -410.24818 -410.24818 187.12001 -297.31492 194.71688 663.95808 -410.24818 0 314800 -410.25015 -410.25015 -15.293617 -17.029593 -16.157522 -12.693735 -410.25015 0 314900 -410.25027 -410.25027 -0.063099665 1.7203625 1.6741516 -3.583813 -410.25027 0 315000 -410.25027 -410.25027 -0.028011813 -0.26431275 1.0463664 -0.86608907 -410.25027 0 315100 -410.25027 -410.25027 -0.0068278317 0.048939421 -0.02834907 -0.041073846 -410.25027 0 315132 -410.25027 -410.25027 -0.0030640512 -0.0073695352 0.0018951469 -0.0037177654 -410.25027 0 Loop time of 0.490008 on 1 procs for 369 steps with 116 atoms 84.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.248177696 -410.250269166 -410.250269166 Force two-norm initial, final = 0.669609 1.06911e-05 Force max component initial, final = 0.568108 6.30833e-06 Final line search alpha, max atom move = 1 6.30833e-06 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41648 | 0.41648 | 0.41648 | 0.0 | 85.00 Neigh | 0.025111 | 0.025111 | 0.025111 | 0.0 | 5.12 Comm | 0.012457 | 0.012457 | 0.012457 | 0.0 | 2.54 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00038695 | 0.00038695 | 0.00038695 | 0.0 | 0.08 Other | | 0.03548 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 315132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315132 -410.19186 -410.19186 177.25783 -275.36143 170.36476 636.77015 -410.19186 0 315200 -410.19375 -410.19375 4.3190169 -4.5908116 -1.7533776 19.30124 -410.19375 0 315300 -410.19378 -410.19378 -0.20590955 -0.33340414 -0.061825635 -0.22249889 -410.19378 0 315400 -410.19378 -410.19378 1.6024124 1.9801374 1.1367698 1.6903299 -410.19378 0 315500 -410.19378 -410.19378 -0.0001957132 0.0019046938 -0.0019852385 -0.00050659487 -410.19378 0 315600 -410.19378 -410.19378 -1.8500308e-07 -2.2415805e-07 -1.6086279e-07 -1.6998838e-07 -410.19378 0 315644 -410.19378 -410.19378 8.2648829e-08 1.418622e-07 3.0369914e-08 7.5714373e-08 -410.19378 0 Loop time of 0.737618 on 1 procs for 512 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.19186037 -410.193778563 -410.193778563 Force two-norm initial, final = 0.635805 1.40849e-10 Force max component initial, final = 0.54493 1.21448e-10 Final line search alpha, max atom move = 1 1.21448e-10 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59335 | 0.59335 | 0.59335 | 0.0 | 80.44 Neigh | 0.063097 | 0.063097 | 0.063097 | 0.0 | 8.55 Comm | 0.017704 | 0.017704 | 0.017704 | 0.0 | 2.40 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00054979 | 0.00054979 | 0.00054979 | 0.0 | 0.07 Other | | 0.06281 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 84 Dangerous builds = 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 : 315644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315644 -410.14135 -410.14135 184.48392 -189.43474 153.95677 588.92971 -410.14135 0 315700 -410.14293 -410.14293 -5.525568 -16.304948 -3.1095006 2.8377444 -410.14293 0 315800 -410.14296 -410.14296 0.68293283 3.2185037 0.14237149 -1.3120767 -410.14296 0 315900 -410.14296 -410.14296 0.011665401 -0.015893963 -0.10669878 0.15758895 -410.14296 0 316000 -410.14296 -410.14296 -0.00065140974 0.010143322 0.0057993817 -0.017896933 -410.14296 0 316066 -410.14296 -410.14296 -0.00022462243 -0.00021889417 -0.0002122512 -0.00024272193 -410.14296 0 Loop time of 0.471393 on 1 procs for 422 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 = -410.141354072 -410.142961474 -410.142961474 Force two-norm initial, final = 0.568555 3.38711e-07 Force max component initial, final = 0.504068 2.07727e-07 Final line search alpha, max atom move = 1 2.07727e-07 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3846 | 0.3846 | 0.3846 | 0.0 | 81.59 Neigh | 0.031389 | 0.031389 | 0.031389 | 0.0 | 6.66 Comm | 0.014332 | 0.014332 | 0.014332 | 0.0 | 3.04 Output | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.02 Modify | 0.00043249 | 0.00043249 | 0.00043249 | 0.0 | 0.09 Other | | 0.04057 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 316066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316066 -410.10058 -410.10058 151.90354 -152.4101 120.88465 487.23608 -410.10058 0 316100 -410.10161 -410.10161 -4.6651955 3.5265365 -32.089844 14.567721 -410.10161 0 316200 -410.10167 -410.10167 0.97301738 7.7995703 -1.059558 -3.8209601 -410.10167 0 316300 -410.10167 -410.10167 -1.1101749 -0.41963464 -1.673405 -1.2374849 -410.10167 0 316400 -410.10167 -410.10167 -0.073843031 -0.040006651 -0.1084745 -0.073047947 -410.10167 0 316500 -410.10167 -410.10167 -0.0037394135 -0.002612533 -0.0052498049 -0.0033559025 -410.10167 0 316600 -410.10167 -410.10167 -1.1499063e-05 -4.6816303e-06 6.2761292e-06 -3.6091687e-05 -410.10167 0 316700 -410.10167 -410.10167 -2.8433675e-08 -1.6662697e-07 -7.8563486e-08 1.5988943e-07 -410.10167 0 316800 -410.10167 -410.10167 -2.2203284e-08 3.610143e-09 -2.3946713e-08 -4.6273282e-08 -410.10167 0 316871 -410.10167 -410.10167 -1.0238833e-09 1.0391026e-09 3.0576269e-09 -7.1683795e-09 -410.10167 0 Loop time of 1.21614 on 1 procs for 805 steps with 116 atoms 69.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.100580005 -410.101670917 -410.101670917 Force two-norm initial, final = 0.467854 7.21936e-12 Force max component initial, final = 0.417095 6.13598e-12 Final line search alpha, max atom move = 1 6.13598e-12 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.01 | 1.01 | 1.01 | 0.0 | 83.05 Neigh | 0.025447 | 0.025447 | 0.025447 | 0.0 | 2.09 Comm | 0.031466 | 0.031466 | 0.031466 | 0.0 | 2.59 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00082302 | 0.00082302 | 0.00082302 | 0.0 | 0.07 Other | | 0.1482 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 316871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316871 -410.07013 -410.07013 101.87729 -135.51919 82.476335 358.67473 -410.07013 0 316900 -410.07067 -410.07067 13.12025 23.035888 3.6759753 12.648887 -410.07067 0 317000 -410.07071 -410.07071 -1.0757249 -0.13593229 0.83844932 -3.9296917 -410.07071 0 317100 -410.07071 -410.07071 -0.5350218 -1.0647949 0.55722594 -1.0974965 -410.07071 0 317200 -410.07071 -410.07071 -0.20776291 -0.60328532 0.20160509 -0.22160849 -410.07071 0 317300 -410.07071 -410.07071 -0.0028647957 0.0066033449 -0.0094473029 -0.0057504291 -410.07071 0 317400 -410.07071 -410.07071 -0.00063955532 -0.0065728429 0.0004003309 0.004253846 -410.07071 0 317500 -410.07071 -410.07071 4.0580539e-06 2.0008054e-05 3.6463752e-06 -1.1480267e-05 -410.07071 0 317600 -410.07071 -410.07071 -1.15031e-06 -4.9573629e-06 -1.1415581e-06 2.647991e-06 -410.07071 0 317610 -410.07071 -410.07071 -5.6135232e-07 -4.9997996e-08 -3.3473952e-07 -1.2993195e-06 -410.07071 0 Loop time of 1.54975 on 1 procs for 739 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.07012815 -410.070712428 -410.070712428 Force two-norm initial, final = 0.349028 1.20476e-09 Force max component initial, final = 0.307083 1.11235e-09 Final line search alpha, max atom move = 1 1.11235e-09 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2924 | 1.2924 | 1.2924 | 0.0 | 83.40 Neigh | 0.065041 | 0.065041 | 0.065041 | 0.0 | 4.20 Comm | 0.065711 | 0.065711 | 0.065711 | 0.0 | 4.24 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00076652 | 0.00076652 | 0.00076652 | 0.0 | 0.05 Other | | 0.1257 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 44 Dangerous builds = 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 : 317610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317610 -410.05095 -410.05095 87.846926 -22.859037 50.532567 235.86725 -410.05095 0 317700 -410.05119 -410.05119 -2.2859081 -2.4960603 2.2861901 -6.6478542 -410.05119 0 317800 -410.05119 -410.05119 1.0824379 0.40454278 1.6199068 1.2228642 -410.05119 0 317900 -410.05119 -410.05119 -0.057807671 -0.26620517 -0.12966957 0.22245173 -410.05119 0 318000 -410.05119 -410.05119 -0.022003748 -0.023199538 -0.024119172 -0.018692534 -410.05119 0 318100 -410.05119 -410.05119 -9.3405258e-05 -0.00049636767 0.0014334399 -0.001217288 -410.05119 0 318200 -410.05119 -410.05119 -1.4534296e-05 -1.7523048e-05 -1.1274728e-05 -1.4805111e-05 -410.05119 0 318290 -410.05119 -410.05119 -2.3869919e-08 -1.1552157e-07 3.5991397e-07 -3.1600216e-07 -410.05119 0 Loop time of 1.3309 on 1 procs for 680 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.050946733 -410.051193937 -410.051193937 Force two-norm initial, final = 0.216456 4.25434e-10 Force max component initial, final = 0.201959 3.08195e-10 Final line search alpha, max atom move = 1 3.08195e-10 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1193 | 1.1193 | 1.1193 | 0.0 | 84.10 Neigh | 0.027815 | 0.027815 | 0.027815 | 0.0 | 2.09 Comm | 0.065282 | 0.065282 | 0.065282 | 0.0 | 4.91 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00065875 | 0.00065875 | 0.00065875 | 0.0 | 0.05 Other | | 0.1177 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 318290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318290 -410.04465 -410.04465 43.292057 24.591697 16.809507 88.474968 -410.04465 0 318300 -410.04468 -410.04468 -24.976443 -41.719205 -35.383378 2.173254 -410.04468 0 318400 -410.04469 -410.04469 0.76015768 1.8349392 -0.20087315 0.64640704 -410.04469 0 318500 -410.04469 -410.04469 0.46066436 0.29105894 0.96729321 0.12364092 -410.04469 0 318600 -410.04469 -410.04469 0.21687851 0.079926327 0.25937833 0.31133086 -410.04469 0 318700 -410.04469 -410.04469 -0.023262584 0.0058382379 -0.0041682779 -0.071457713 -410.04469 0 318800 -410.04469 -410.04469 -0.0012602864 -0.0072181306 -0.0045505351 0.0079878063 -410.04469 0 318836 -410.04469 -410.04469 -0.0010196131 -0.0027187734 0.0015831979 -0.0019232639 -410.04469 0 Loop time of 1.06435 on 1 procs for 546 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.044645346 -410.04469243 -410.04469243 Force two-norm initial, final = 0.0842019 3.16582e-06 Force max component initial, final = 0.0757616 2.32816e-06 Final line search alpha, max atom move = 1 2.32816e-06 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91661 | 0.91661 | 0.91661 | 0.0 | 86.12 Neigh | 0.021623 | 0.021623 | 0.021623 | 0.0 | 2.03 Comm | 0.028936 | 0.028936 | 0.028936 | 0.0 | 2.72 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.0005188 | 0.0005188 | 0.0005188 | 0.0 | 0.05 Other | | 0.09656 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 18 Dangerous builds = 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 : 318836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318836 -410.05056 -410.05056 -44.536696 -20.476703 -20.489619 -92.643764 -410.05056 0 318900 -410.05062 -410.05062 -1.3573572 1.2062207 -4.1659984 -1.112294 -410.05062 0 319000 -410.05062 -410.05062 2.0676956 2.9391026 3.2141162 0.049868004 -410.05062 0 319100 -410.05062 -410.05062 -0.54020585 -3.209851 0.26865654 1.3205769 -410.05062 0 319200 -410.05062 -410.05062 -0.13851199 -2.0472817 -2.3757497 4.0074954 -410.05062 0 319300 -410.05062 -410.05062 0.0004385612 0.19944191 -0.023134842 -0.17499138 -410.05062 0 319400 -410.05062 -410.05062 0.00046972042 0.00046001167 0.00044507181 0.00050407777 -410.05062 0 319500 -410.05062 -410.05062 2.979791e-05 2.5650745e-05 1.5117804e-05 4.862518e-05 -410.05062 0 319600 -410.05062 -410.05062 -5.991871e-09 8.4320328e-09 -3.1325353e-08 4.9177073e-09 -410.05062 0 319700 -410.05062 -410.05062 5.4488285e-09 2.7968635e-09 8.3223303e-09 5.2272918e-09 -410.05062 0 319798 -410.05062 -410.05062 4.9315241e-09 3.5282712e-09 1.6429964e-09 9.6233047e-09 -410.05062 0 Loop time of 1.96588 on 1 procs for 962 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.050559432 -410.050617717 -410.050617717 Force two-norm initial, final = 0.0883696 8.9575e-12 Force max component initial, final = 0.0793342 8.24075e-12 Final line search alpha, max atom move = 1 8.24075e-12 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7765 | 1.7765 | 1.7765 | 0.0 | 90.37 Neigh | 0.019438 | 0.019438 | 0.019438 | 0.0 | 0.99 Comm | 0.026748 | 0.026748 | 0.026748 | 0.0 | 1.36 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.0010128 | 0.0010128 | 0.0010128 | 0.0 | 0.05 Other | | 0.142 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 319798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319798 -410.06956 -410.06956 -34.276045 51.971079 -34.104668 -120.69455 -410.06956 0 319800 -410.06957 -410.06957 -29.172587 -61.991798 -38.134048 12.608084 -410.06957 0 319900 -410.06972 -410.06972 -4.1406554 -9.5411132 -3.3458485 0.46499546 -410.06972 0 320000 -410.06972 -410.06972 -0.094059224 -0.84154093 -0.27542152 0.83478478 -410.06972 0 320100 -410.06972 -410.06972 -0.042504542 -0.18485981 0.20163825 -0.14429207 -410.06972 0 320200 -410.06972 -410.06972 0.0031929909 -0.0022523175 -0.0072593168 0.019090607 -410.06972 0 320300 -410.06972 -410.06972 0.00015219564 -0.00077739577 -7.3033014e-05 0.0013070157 -410.06972 0 320400 -410.06972 -410.06972 2.6928998e-07 3.5588416e-06 2.8712309e-08 -2.7796839e-06 -410.06972 0 320500 -410.06972 -410.06972 8.4611528e-09 1.9664857e-08 -9.6617284e-09 1.538033e-08 -410.06972 0 320600 -410.06972 -410.06972 3.5037969e-09 -2.0359457e-09 2.8560277e-09 9.6913086e-09 -410.06972 0 320637 -410.06972 -410.06972 3.1896035e-09 3.9220357e-09 1.3761772e-09 4.2705977e-09 -410.06972 0 Loop time of 1.63921 on 1 procs for 839 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.069559313 -410.0697249 -410.0697249 Force two-norm initial, final = 0.129038 5.22766e-12 Force max component initial, final = 0.103351 3.65698e-12 Final line search alpha, max atom move = 1 3.65698e-12 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4028 | 1.4028 | 1.4028 | 0.0 | 85.58 Neigh | 0.03302 | 0.03302 | 0.03302 | 0.0 | 2.01 Comm | 0.046993 | 0.046993 | 0.046993 | 0.0 | 2.87 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.01 Modify | 0.00078106 | 0.00078106 | 0.00078106 | 0.0 | 0.05 Other | | 0.1554 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19474 ave 19474 max 19474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19474 Ave neighs/atom = 167.879 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 : 320637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320637 -410.09985 -410.09985 -57.840873 153.85868 -68.552872 -258.82843 -410.09985 0 320700 -410.10034 -410.10034 -5.2745667 16.712231 1.1293465 -33.665277 -410.10034 0 320800 -410.10034 -410.10034 0.45186175 0.45002574 0.50497001 0.40058951 -410.10034 0 320900 -410.10035 -410.10035 0.0099910758 -0.18546273 -0.033291924 0.24872788 -410.10035 0 321000 -410.10035 -410.10035 -0.00036541468 0.0023709466 -0.0032002606 -0.00026692997 -410.10035 0 321100 -410.10035 -410.10035 1.9103502e-05 4.2538451e-05 -1.1295892e-05 2.6067947e-05 -410.10035 0 321200 -410.10035 -410.10035 1.7515854e-08 8.7145676e-08 -6.8200218e-08 3.3602103e-08 -410.10035 0 321300 -410.10035 -410.10035 -3.4395728e-09 5.4995529e-10 -1.6249699e-09 -9.2437037e-09 -410.10035 0 321334 -410.10035 -410.10035 2.6895357e-09 -4.0272326e-10 4.4535308e-09 4.0177994e-09 -410.10035 0 Loop time of 1.40294 on 1 procs for 697 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.099851958 -410.100345082 -410.100345082 Force two-norm initial, final = 0.278999 6.97353e-12 Force max component initial, final = 0.221628 3.81335e-12 Final line search alpha, max atom move = 1 3.81335e-12 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2086 | 1.2086 | 1.2086 | 0.0 | 86.15 Neigh | 0.029875 | 0.029875 | 0.029875 | 0.0 | 2.13 Comm | 0.033843 | 0.033843 | 0.033843 | 0.0 | 2.41 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.00072145 | 0.00072145 | 0.00072145 | 0.0 | 0.05 Other | | 0.1297 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 321334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321334 -410.14036 -410.14036 -134.26486 153.04921 -114.09826 -441.74553 -410.14036 0 321400 -410.14137 -410.14137 -8.5270782 -41.271288 5.5791443 10.11091 -410.14137 0 321500 -410.14139 -410.14139 -0.47622712 -0.79352893 -0.61083916 -0.024313274 -410.14139 0 321600 -410.14139 -410.14139 -0.010141998 -0.24830314 -0.10151175 0.3193889 -410.14139 0 321700 -410.14139 -410.14139 0.01254838 0.014781626 0.024530588 -0.0016670756 -410.14139 0 321783 -410.14139 -410.14139 0.0004964947 0.0041032185 0.0014776101 -0.0040913445 -410.14139 0 Loop time of 0.465586 on 1 procs for 449 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.140359804 -410.141390901 -410.141390901 Force two-norm initial, final = 0.430641 1.11928e-05 Force max component initial, final = 0.378229 3.51236e-06 Final line search alpha, max atom move = 1 3.51236e-06 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39298 | 0.39298 | 0.39298 | 0.0 | 84.41 Neigh | 0.019393 | 0.019393 | 0.019393 | 0.0 | 4.17 Comm | 0.013544 | 0.013544 | 0.013544 | 0.0 | 2.91 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00041747 | 0.00041747 | 0.00041747 | 0.0 | 0.09 Other | | 0.03916 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 40 Dangerous builds = 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 : 321783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321783 -410.18993 -410.18993 -174.63641 179.726 -147.61422 -556.02103 -410.18993 0 321800 -410.19131 -410.19131 -6.9665483 -23.210517 6.7863545 -4.4754825 -410.19131 0 321900 -410.19147 -410.19147 -2.0608376 -4.1111968 -1.1166809 -0.95463525 -410.19147 0 322000 -410.19148 -410.19148 -0.29023721 2.1193871 -1.4535526 -1.5365461 -410.19148 0 322100 -410.19148 -410.19148 -0.42570002 -0.20666946 -0.63253336 -0.43789724 -410.19148 0 322200 -410.19148 -410.19148 0.05043853 0.3836031 -0.12956915 -0.10271836 -410.19148 0 322300 -410.19148 -410.19148 0.0019424617 0.002105096 0.0017152386 0.0020070505 -410.19148 0 322400 -410.19148 -410.19148 -0.0011348113 -0.0025348943 -0.00033637018 -0.00053316958 -410.19148 0 322500 -410.19148 -410.19148 -3.7123421e-07 -4.5659268e-05 4.6909714e-05 -2.3641486e-06 -410.19148 0 322579 -410.19148 -410.19148 1.2534881e-09 1.129729e-09 2.8304568e-08 -2.5673833e-08 -410.19148 0 Loop time of 1.29626 on 1 procs for 796 steps with 116 atoms 59.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.189932028 -410.191475736 -410.191475736 Force two-norm initial, final = 0.537761 4.40242e-11 Force max component initial, final = 0.476014 2.42296e-11 Final line search alpha, max atom move = 1 2.42296e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1158 | 1.1158 | 1.1158 | 0.0 | 86.08 Neigh | 0.018241 | 0.018241 | 0.018241 | 0.0 | 1.41 Comm | 0.058773 | 0.058773 | 0.058773 | 0.0 | 4.53 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.0007875 | 0.0007875 | 0.0007875 | 0.0 | 0.06 Other | | 0.1025 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 Neighbor list builds = 41 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 322579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322579 -410.24472 -410.24472 -186.00914 243.58785 -163.2483 -638.36696 -410.24472 0 322600 -410.24651 -410.24651 -12.778458 -36.199695 65.157212 -67.292892 -410.24651 0 322700 -410.24681 -410.24681 4.2541341 1.6252192 10.255966 0.8812168 -410.24681 0 322800 -410.24682 -410.24682 -1.2373008 -2.5834166 0.53213393 -1.6606197 -410.24682 0 322900 -410.24682 -410.24682 -0.21846471 -0.16436009 -0.60047134 0.1094373 -410.24682 0 323000 -410.24682 -410.24682 0.0024551503 0.00099163437 0.0023528696 0.0040209468 -410.24682 0 323100 -410.24682 -410.24682 4.8768108e-07 -4.2984532e-06 1.7318016e-06 4.0296948e-06 -410.24682 0 323200 -410.24682 -410.24682 1.0985333e-07 5.1352643e-07 -1.9622616e-07 1.225972e-08 -410.24682 0 323300 -410.24682 -410.24682 -9.148743e-09 3.9364875e-08 -2.2685126e-08 -4.4125979e-08 -410.24682 0 323311 -410.24682 -410.24682 3.376858e-09 4.3286772e-09 1.9488572e-08 -1.3686675e-08 -410.24682 0 Loop time of 1.48022 on 1 procs for 732 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.244715034 -410.246821653 -410.246821653 Force two-norm initial, final = 0.623952 2.34205e-11 Force max component initial, final = 0.546424 1.66798e-11 Final line search alpha, max atom move = 1 1.66798e-11 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.28 | 1.28 | 1.28 | 0.0 | 86.47 Neigh | 0.041618 | 0.041618 | 0.041618 | 0.0 | 2.81 Comm | 0.021212 | 0.021212 | 0.021212 | 0.0 | 1.43 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00072742 | 0.00072742 | 0.00072742 | 0.0 | 0.05 Other | | 0.1365 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 323311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323311 -410.30193 -410.30193 -188.31265 266.28594 -180.91947 -650.30443 -410.30193 0 323400 -410.30414 -410.30414 4.1246316 10.417916 -3.0936255 5.0496038 -410.30414 0 323500 -410.30414 -410.30414 5.7001179 1.8077488 9.2618632 6.0307417 -410.30414 0 323600 -410.30414 -410.30414 -0.044470591 -0.013595115 -0.10150294 -0.018313715 -410.30414 0 323700 -410.30414 -410.30414 -0.026736893 -0.03484067 -0.018111381 -0.027258627 -410.30414 0 323800 -410.30414 -410.30414 -0.00021551446 -0.00035903153 0.00035729179 -0.00064480365 -410.30414 0 323900 -410.30414 -410.30414 5.4428811e-08 1.775755e-07 2.5730467e-08 -4.0019536e-08 -410.30414 0 324000 -410.30414 -410.30414 -3.1259375e-09 -7.2717559e-09 -7.4738174e-09 5.3677608e-09 -410.30414 0 324100 -410.30414 -410.30414 -3.0064553e-09 -2.318405e-09 -6.7995275e-09 9.8566501e-11 -410.30414 0 324133 -410.30414 -410.30414 -2.4408735e-09 -3.9656524e-09 -1.7053193e-09 -1.6516488e-09 -410.30414 0 Loop time of 1.61946 on 1 procs for 822 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.301926358 -410.304144271 -410.304144271 Force two-norm initial, final = 0.643977 4.55552e-12 Force max component initial, final = 0.556538 3.39235e-12 Final line search alpha, max atom move = 1 3.39235e-12 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3635 | 1.3635 | 1.3635 | 0.0 | 84.19 Neigh | 0.033051 | 0.033051 | 0.033051 | 0.0 | 2.04 Comm | 0.044856 | 0.044856 | 0.044856 | 0.0 | 2.77 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00079107 | 0.00079107 | 0.00079107 | 0.0 | 0.05 Other | | 0.1771 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 324133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324133 -410.35609 -410.35609 -155.7196 285.46439 -187.72259 -564.90062 -410.35609 0 324200 -410.35774 -410.35774 -29.025492 -38.483816 -43.766497 -4.8261619 -410.35774 0 324300 -410.35777 -410.35777 -1.3083851 -2.8698446 1.0198281 -2.0751388 -410.35777 0 324400 -410.35777 -410.35777 -0.54925998 0.4674344 -0.37363406 -1.7415803 -410.35777 0 324500 -410.35777 -410.35777 0.14952657 0.03424971 -0.13903476 0.55336475 -410.35777 0 324600 -410.35777 -410.35777 0.002921435 0.002568242 0.006831677 -0.00063561394 -410.35777 0 324700 -410.35777 -410.35777 1.2659685e-05 1.5797743e-05 1.0482153e-05 1.1699161e-05 -410.35777 0 324800 -410.35777 -410.35777 3.2072074e-08 -9.2777989e-08 3.0621469e-08 1.5837274e-07 -410.35777 0 324867 -410.35777 -410.35777 1.9147132e-09 1.925922e-09 1.8705735e-09 1.947644e-09 -410.35777 0 Loop time of 1.13524 on 1 procs for 734 steps with 116 atoms 65.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.356091514 -410.357772591 -410.357772591 Force two-norm initial, final = 0.585997 3.45796e-12 Force max component initial, final = 0.483359 1.66676e-12 Final line search alpha, max atom move = 1 1.66676e-12 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9706 | 0.9706 | 0.9706 | 0.0 | 85.50 Neigh | 0.039935 | 0.039935 | 0.039935 | 0.0 | 3.52 Comm | 0.03163 | 0.03163 | 0.03163 | 0.0 | 2.79 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00073481 | 0.00073481 | 0.00073481 | 0.0 | 0.06 Other | | 0.09219 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 324867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324867 -410.3993 -410.3993 -124.8792 266.37214 -185.42897 -455.58076 -410.3993 0 324900 -410.40036 -410.40036 2.3397305 4.5277677 5.4641843 -2.9727605 -410.40036 0 325000 -410.40041 -410.40041 -2.5011766 -0.6940568 -5.8615609 -0.94791199 -410.40041 0 325100 -410.40041 -410.40041 0.44931202 1.1978739 -0.17672887 0.32679109 -410.40041 0 325200 -410.40041 -410.40041 0.054605124 0.35685802 -0.45582441 0.26278176 -410.40041 0 325300 -410.40041 -410.40041 0.00020931282 0.00013713545 0.00016478128 0.00032602172 -410.40041 0 325400 -410.40041 -410.40041 2.5501713e-08 7.4242197e-07 -6.2987416e-07 -3.6042669e-08 -410.40041 0 325500 -410.40041 -410.40041 -4.2632028e-08 -4.7371006e-08 -3.9488315e-08 -4.1036763e-08 -410.40041 0 325569 -410.40041 -410.40041 -1.7778801e-09 -2.0566064e-09 -6.6837448e-10 -2.6086595e-09 -410.40041 0 Loop time of 1.24735 on 1 procs for 702 steps with 116 atoms 56.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.39929813 -410.400413579 -410.400413579 Force two-norm initial, final = 0.495072 3.13727e-12 Force max component initial, final = 0.389767 2.23209e-12 Final line search alpha, max atom move = 1 2.23209e-12 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0786 | 1.0786 | 1.0786 | 0.0 | 86.47 Neigh | 0.026049 | 0.026049 | 0.026049 | 0.0 | 2.09 Comm | 0.057301 | 0.057301 | 0.057301 | 0.0 | 4.59 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.01 Modify | 0.00066757 | 0.00066757 | 0.00066757 | 0.0 | 0.05 Other | | 0.08457 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 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 : 325569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325569 -410.42511 -410.42511 -70.809864 226.45794 -170.39524 -268.49229 -410.42511 0 325600 -410.42552 -410.42552 -1.6848966 -5.9708626 -1.709123 2.6252959 -410.42552 0 325700 -410.42556 -410.42556 -0.51327892 -0.51247447 -0.38576967 -0.64159262 -410.42556 0 325800 -410.42556 -410.42556 0.20550359 0.26972427 0.28693093 0.059855573 -410.42556 0 325900 -410.42556 -410.42556 0.29495009 0.2697409 0.2295447 0.38556466 -410.42556 0 326000 -410.42556 -410.42556 -0.00039305764 0.1070817 -0.20355107 0.095290196 -410.42556 0 326100 -410.42556 -410.42556 0.0019169812 0.0034086722 0.0038834555 -0.0015411841 -410.42556 0 326200 -410.42556 -410.42556 3.1175764e-06 4.7132912e-05 -2.3882179e-05 -1.3898004e-05 -410.42556 0 326300 -410.42556 -410.42556 1.8139478e-07 3.6150148e-07 -7.6948062e-06 7.877489e-06 -410.42556 0 326325 -410.42556 -410.42556 1.8651481e-09 6.4157109e-08 -6.8327446e-09 -5.172892e-08 -410.42556 0 Loop time of 0.845736 on 1 procs for 756 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.425110354 -410.425556275 -410.425556275 Force two-norm initial, final = 0.342821 1.71061e-10 Force max component initial, final = 0.229682 5.48674e-11 Final line search alpha, max atom move = 1 5.48674e-11 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72896 | 0.72896 | 0.72896 | 0.0 | 86.19 Neigh | 0.020661 | 0.020661 | 0.020661 | 0.0 | 2.44 Comm | 0.032469 | 0.032469 | 0.032469 | 0.0 | 3.84 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00072956 | 0.00072956 | 0.00072956 | 0.0 | 0.09 Other | | 0.06277 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 50 Dangerous builds = 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 : 326325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326325 -410.42886 -410.42886 3.3499648 182.70084 -150.81984 -21.831104 -410.42886 0 326400 -410.42892 -410.42892 0.37135751 2.0593668 1.8766634 -2.8219576 -410.42892 0 326500 -410.42892 -410.42892 0.71644172 0.46953445 1.0022706 0.67752011 -410.42892 0 326600 -410.42892 -410.42892 0.018900401 0.011063414 0.02501903 0.02061876 -410.42892 0 326700 -410.42892 -410.42892 0.0010322367 -0.00040729065 0.0023560089 0.0011479919 -410.42892 0 326800 -410.42892 -410.42892 1.7171569e-07 1.5447948e-07 2.1124685e-07 1.4942073e-07 -410.42892 0 326900 -410.42892 -410.42892 3.0546385e-09 6.9139455e-09 -1.2022534e-09 3.4522233e-09 -410.42892 0 327000 -410.42892 -410.42892 -5.4075085e-10 -2.6021986e-09 -3.1543013e-09 4.1342474e-09 -410.42892 0 327054 -410.42892 -410.42892 1.3958488e-09 1.4387889e-09 1.7968358e-09 9.5192165e-10 -410.42892 0 Loop time of 0.953373 on 1 procs for 729 steps with 116 atoms 75.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.428862152 -410.428919469 -410.428919469 Force two-norm initial, final = 0.204765 2.45133e-12 Force max component initial, final = 0.156282 1.53723e-12 Final line search alpha, max atom move = 1 1.53723e-12 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8297 | 0.8297 | 0.8297 | 0.0 | 87.03 Neigh | 0.017011 | 0.017011 | 0.017011 | 0.0 | 1.78 Comm | 0.019449 | 0.019449 | 0.019449 | 0.0 | 2.04 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00070786 | 0.00070786 | 0.00070786 | 0.0 | 0.07 Other | | 0.08637 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 14 Dangerous builds = 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 : 327054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327054 -410.40851 -410.40851 89.338628 130.39615 -98.291895 235.91163 -410.40851 0 327100 -410.40881 -410.40881 -2.6345533 -1.8699986 4.9980113 -11.031672 -410.40881 0 327200 -410.40883 -410.40883 1.277966 2.3556905 2.8263026 -1.3480951 -410.40883 0 327300 -410.40883 -410.40883 -0.063297852 -0.15223704 -0.059382635 0.021726116 -410.40883 0 327400 -410.40883 -410.40883 -0.0092916145 0.068981539 -0.14790554 0.051049158 -410.40883 0 327500 -410.40883 -410.40883 1.0508949e-05 -5.3006992e-05 5.2691602e-05 3.1842237e-05 -410.40883 0 327527 -410.40883 -410.40883 -0.00016779509 -0.00099029674 0.0013102386 -0.00082332709 -410.40883 0 Loop time of 0.956578 on 1 procs for 473 steps with 116 atoms 51.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.408511438 -410.4088281 -410.4088281 Force two-norm initial, final = 0.25486 1.58573e-06 Force max component initial, final = 0.201799 1.12098e-06 Final line search alpha, max atom move = 1 1.12098e-06 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80163 | 0.80163 | 0.80163 | 0.0 | 83.80 Neigh | 0.047715 | 0.047715 | 0.047715 | 0.0 | 4.99 Comm | 0.029998 | 0.029998 | 0.029998 | 0.0 | 3.14 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.01 Modify | 0.00045562 | 0.00045562 | 0.00045562 | 0.0 | 0.05 Other | | 0.07669 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 327527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327527 -410.36527 -410.36527 125.43091 6.9663827 -44.386245 413.71259 -410.36527 0 327600 -410.36635 -410.36635 -20.772184 -53.438366 -21.938928 13.060743 -410.36635 0 327700 -410.36636 -410.36636 0.60867642 0.61026981 0.17547502 1.0402844 -410.36636 0 327800 -410.36636 -410.36636 0.82306148 0.05938999 0.8319796 1.5778148 -410.36636 0 327900 -410.36636 -410.36636 -0.35611378 -0.32209673 -0.32659599 -0.41964863 -410.36636 0 328000 -410.36636 -410.36636 -0.24617097 -0.18333436 -0.52764576 -0.027532789 -410.36636 0 328100 -410.36636 -410.36636 -0.038925396 -0.36344585 -0.038859035 0.2855287 -410.36636 0 328200 -410.36636 -410.36636 -0.0049206006 -0.0035001109 0.011792053 -0.023053744 -410.36636 0 328300 -410.36636 -410.36636 0.00079322348 -0.00058256 0.00037331162 0.0025889188 -410.36636 0 328400 -410.36636 -410.36636 1.7487119e-05 6.3660374e-06 2.069614e-05 2.539918e-05 -410.36636 0 328479 -410.36636 -410.36636 3.617248e-09 -1.1130826e-07 7.7897105e-08 4.4262898e-08 -410.36636 0 Loop time of 0.922684 on 1 procs for 952 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.365272197 -410.366364537 -410.366364537 Force two-norm initial, final = 0.381225 1.51484e-10 Force max component initial, final = 0.353919 9.52374e-11 Final line search alpha, max atom move = 1 9.52374e-11 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79603 | 0.79603 | 0.79603 | 0.0 | 86.27 Neigh | 0.022837 | 0.022837 | 0.022837 | 0.0 | 2.48 Comm | 0.025796 | 0.025796 | 0.025796 | 0.0 | 2.80 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00087619 | 0.00087619 | 0.00087619 | 0.0 | 0.09 Other | | 0.07698 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 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 : 328479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328479 -410.30146 -410.30146 222.46472 -76.981868 22.432499 721.94352 -410.30146 0 328500 -410.3038 -410.3038 -16.379453 -11.071105 -17.545975 -20.52128 -410.3038 0 328600 -410.30403 -410.30403 0.12698206 -2.3744596 1.1058459 1.6495599 -410.30403 0 328700 -410.30403 -410.30403 -0.15798431 0.33327755 -0.97010617 0.16287568 -410.30403 0 328800 -410.30403 -410.30403 -0.017883025 -0.012884433 -0.014671797 -0.026092844 -410.30403 0 328900 -410.30403 -410.30403 -8.4862077e-07 -8.1052272e-07 -8.3719369e-07 -8.9814591e-07 -410.30403 0 328991 -410.30403 -410.30403 -9.1269336e-10 -2.6370898e-09 -4.3653461e-09 4.2643558e-09 -410.30403 0 Loop time of 1.03158 on 1 procs for 512 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.30146083 -410.30402731 -410.30402731 Force two-norm initial, final = 0.654322 1.01063e-11 Force max component initial, final = 0.617667 3.73542e-12 Final line search alpha, max atom move = 1 3.73542e-12 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90137 | 0.90137 | 0.90137 | 0.0 | 87.38 Neigh | 0.055172 | 0.055172 | 0.055172 | 0.0 | 5.35 Comm | 0.018547 | 0.018547 | 0.018547 | 0.0 | 1.80 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.0005126 | 0.0005126 | 0.0005126 | 0.0 | 0.05 Other | | 0.05589 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 328991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328991 -410.22389 -410.22389 240.17429 -148.73921 -7.0862305 876.34831 -410.22389 0 329000 -410.22676 -410.22676 -261.42667 -603.56533 69.338496 -250.05317 -410.22676 0 329100 -410.22753 -410.22753 14.627692 11.359899 36.037951 -3.5147745 -410.22753 0 329200 -410.22755 -410.22755 3.8338224 1.8517357 5.7186856 3.931046 -410.22755 0 329300 -410.22755 -410.22755 -0.02925912 0.21050485 -0.31310953 0.014827311 -410.22755 0 329400 -410.22755 -410.22755 -0.018357757 -0.094500982 0.058421537 -0.018993827 -410.22755 0 329500 -410.22755 -410.22755 -0.00016720811 -9.3292066e-05 -0.00018983539 -0.00021849689 -410.22755 0 329600 -410.22755 -410.22755 -8.9703221e-06 -9.414623e-06 -8.4936621e-06 -9.0026813e-06 -410.22755 0 329700 -410.22755 -410.22755 1.0471345e-08 2.1507713e-10 3.9773804e-09 2.7221577e-08 -410.22755 0 329800 -410.22755 -410.22755 1.8595102e-09 1.1991184e-09 3.835457e-09 5.4395504e-10 -410.22755 0 329839 -410.22755 -410.22755 3.1047996e-09 2.6564121e-09 5.6696262e-09 9.8836044e-10 -410.22755 0 Loop time of 1.69507 on 1 procs for 848 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.223891108 -410.227551719 -410.227551719 Force two-norm initial, final = 0.798797 5.58112e-12 Force max component initial, final = 0.749903 4.8525e-12 Final line search alpha, max atom move = 1 4.8525e-12 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.44 | 1.44 | 1.44 | 0.0 | 84.95 Neigh | 0.053043 | 0.053043 | 0.053043 | 0.0 | 3.13 Comm | 0.04972 | 0.04972 | 0.04972 | 0.0 | 2.93 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.0008297 | 0.0008297 | 0.0008297 | 0.0 | 0.05 Other | | 0.1512 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 329839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329839 -410.13921 -410.13921 267.16484 -193.3588 18.897028 975.9563 -410.13921 0 329900 -410.14349 -410.14349 -9.5149417 -3.4622933 -9.7243276 -15.358204 -410.14349 0 330000 -410.14359 -410.14359 -2.6051718 0.80342979 -2.5899789 -6.0289662 -410.14359 0 330100 -410.14359 -410.14359 -0.26635228 -1.6059502 0.60488404 0.20200931 -410.14359 0 330200 -410.14359 -410.14359 0.046583191 0.29656861 -0.63722278 0.48040374 -410.14359 0 330300 -410.14359 -410.14359 -0.00013008706 0.0024933514 0.00077670054 -0.0036603131 -410.14359 0 330400 -410.14359 -410.14359 -6.9366314e-08 -3.5908606e-07 -2.4343037e-07 3.9441749e-07 -410.14359 0 330500 -410.14359 -410.14359 5.1291695e-09 1.0654057e-08 3.3496389e-09 1.3838126e-09 -410.14359 0 330566 -410.14359 -410.14359 -6.2808592e-10 -1.7021254e-13 3.3396106e-11 -1.9174837e-09 -410.14359 0 Loop time of 1.42768 on 1 procs for 727 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.139211167 -410.143589495 -410.143589495 Force two-norm initial, final = 0.8929 4.26402e-12 Force max component initial, final = 0.835309 1.64081e-12 Final line search alpha, max atom move = 1 1.64081e-12 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1765 | 1.1765 | 1.1765 | 0.0 | 82.41 Neigh | 0.064441 | 0.064441 | 0.064441 | 0.0 | 4.51 Comm | 0.051559 | 0.051559 | 0.051559 | 0.0 | 3.61 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00071836 | 0.00071836 | 0.00071836 | 0.0 | 0.05 Other | | 0.1343 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 330566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330566 -410.05379 -410.05379 254.03663 -239.18599 4.7522934 996.54358 -410.05379 0 330600 -410.05805 -410.05805 -23.209657 16.372307 -40.662649 -45.338629 -410.05805 0 330700 -410.05827 -410.05827 -2.4674478 2.8440283 -5.8459349 -4.4004367 -410.05827 0 330800 -410.05829 -410.05829 1.3063666 0.737014 0.47927787 2.702808 -410.05829 0 330900 -410.05829 -410.05829 0.064292169 -0.018742413 0.29005947 -0.078440555 -410.05829 0 331000 -410.05829 -410.05829 0.0035241539 0.0032881591 0.0031662333 0.0041180694 -410.05829 0 331100 -410.05829 -410.05829 4.9253203e-06 1.0982528e-06 6.5062294e-06 7.1714788e-06 -410.05829 0 331200 -410.05829 -410.05829 5.079767e-06 4.9394713e-06 6.1105598e-06 4.1892698e-06 -410.05829 0 331300 -410.05829 -410.05829 -1.1252248e-08 3.6983307e-08 -8.500267e-08 1.4262617e-08 -410.05829 0 331400 -410.05829 -410.05829 -5.9848504e-08 -4.0418365e-08 -4.821589e-08 -9.0911257e-08 -410.05829 0 331482 -410.05829 -410.05829 -1.2134858e-09 -2.2491594e-09 -2.6907493e-10 -1.122223e-09 -410.05829 0 Loop time of 1.37819 on 1 procs for 916 steps with 116 atoms 65.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.053793329 -410.058285306 -410.058285306 Force two-norm initial, final = 0.917993 2.64318e-12 Force max component initial, final = 0.853128 1.92641e-12 Final line search alpha, max atom move = 1 1.92641e-12 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1978 | 1.1978 | 1.1978 | 0.0 | 86.91 Neigh | 0.029071 | 0.029071 | 0.029071 | 0.0 | 2.11 Comm | 0.049218 | 0.049218 | 0.049218 | 0.0 | 3.57 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00087094 | 0.00087094 | 0.00087094 | 0.0 | 0.06 Other | | 0.1011 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 331482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331482 -409.97317 -409.97317 231.24142 -257.19856 -5.8636203 956.78644 -409.97317 0 331500 -409.97675 -409.97675 -21.913438 -60.778869 -36.090525 31.129079 -409.97675 0 331600 -409.97718 -409.97718 -3.844713 24.36643 -29.369971 -6.5305984 -409.97718 0 331700 -409.97719 -409.97719 -0.15355285 -1.2310165 0.23760818 0.53274973 -409.97719 0 331800 -409.97719 -409.97719 0.22795836 0.48206037 0.0093293531 0.19248537 -409.97719 0 331900 -409.97719 -409.97719 -0.00091563409 -0.00077948165 -0.00079680854 -0.0011706121 -409.97719 0 332000 -409.97719 -409.97719 -7.6849555e-07 7.0768355e-07 -1.5747913e-08 -2.9974223e-06 -409.97719 0 332100 -409.97719 -409.97719 -4.635715e-09 1.9610437e-08 -6.7569543e-08 3.4051961e-08 -409.97719 0 332200 -409.97719 -409.97719 -1.1986846e-08 -1.3526885e-08 -1.4690079e-08 -7.7435747e-09 -409.97719 0 332233 -409.97719 -409.97719 1.8979533e-09 -6.6714655e-10 6.7519058e-09 -3.9089947e-10 -409.97719 0 Loop time of 1.52304 on 1 procs for 751 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.973166447 -409.977188708 -409.977188708 Force two-norm initial, final = 0.886155 7.02162e-12 Force max component initial, final = 0.819292 5.78278e-12 Final line search alpha, max atom move = 1 5.78278e-12 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2638 | 1.2638 | 1.2638 | 0.0 | 82.98 Neigh | 0.043721 | 0.043721 | 0.043721 | 0.0 | 2.87 Comm | 0.068757 | 0.068757 | 0.068757 | 0.0 | 4.51 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.00069547 | 0.00069547 | 0.00069547 | 0.0 | 0.05 Other | | 0.1459 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 332233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332233 -409.90098 -409.90098 284.22285 -135.90559 64.117672 924.45647 -409.90098 0 332300 -409.90465 -409.90465 -11.101891 -12.850562 14.580005 -35.035116 -409.90465 0 332400 -409.90473 -409.90473 1.4957852 0.65250378 2.1914125 1.6434392 -409.90473 0 332500 -409.90473 -409.90473 1.8324295 2.1431033 1.5126459 1.8415394 -409.90473 0 332600 -409.90473 -409.90473 -0.017396902 0.017695216 -0.042507455 -0.027378469 -409.90473 0 332700 -409.90473 -409.90473 -9.7224679e-06 -5.0977063e-07 -1.4944451e-05 -1.3713182e-05 -409.90473 0 332800 -409.90473 -409.90473 2.0474714e-09 4.3427923e-08 -7.8801839e-08 4.151633e-08 -409.90473 0 332900 -409.90473 -409.90473 -1.322289e-09 -7.715596e-09 1.4461377e-09 2.3025912e-09 -409.90473 0 332999 -409.90473 -409.90473 -5.5797242e-10 -4.1811346e-10 -5.8587233e-10 -6.6993146e-10 -409.90473 0 Loop time of 1.03766 on 1 procs for 766 steps with 116 atoms 74.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.900983484 -409.904726059 -409.904726059 Force two-norm initial, final = 0.838681 1.68561e-12 Force max component initial, final = 0.791787 5.73724e-13 Final line search alpha, max atom move = 1 5.73724e-13 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85199 | 0.85199 | 0.85199 | 0.0 | 82.11 Neigh | 0.045897 | 0.045897 | 0.045897 | 0.0 | 4.42 Comm | 0.035919 | 0.035919 | 0.035919 | 0.0 | 3.46 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00071239 | 0.00071239 | 0.00071239 | 0.0 | 0.07 Other | | 0.103 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 332999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332999 -409.84029 -409.84029 220.04247 -189.19707 44.044494 805.27999 -409.84029 0 333000 -409.84045 -409.84045 -268.39549 -356.20353 -269.82452 -179.15841 -409.84045 0 333100 -409.84314 -409.84314 -2.7070826 -3.5715268 -6.2718461 1.7221251 -409.84314 0 333200 -409.84315 -409.84315 0.77729261 1.5290623 1.9746007 -1.1717852 -409.84315 0 333300 -409.84315 -409.84315 1.9276586 0.94254572 1.884784 2.9556461 -409.84315 0 333400 -409.84315 -409.84315 -1.291043 -2.1860366 -2.0505374 0.36344497 -409.84315 0 333500 -409.84315 -409.84315 -0.03817104 -0.041639287 -0.038989135 -0.033884698 -409.84315 0 333600 -409.84315 -409.84315 -0.00024043097 -0.00035194563 -0.00024589954 -0.00012344773 -409.84315 0 333700 -409.84315 -409.84315 -6.5241049e-07 -7.9294752e-07 -4.5161776e-07 -7.1266619e-07 -409.84315 0 333800 -409.84315 -409.84315 -2.1386603e-08 -1.3855104e-08 -3.230194e-08 -1.8002766e-08 -409.84315 0 333835 -409.84315 -409.84315 2.0315931e-09 3.8730813e-09 1.1523896e-09 1.0693084e-09 -409.84315 0 Loop time of 0.854141 on 1 procs for 836 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.840286636 -409.843146307 -409.843146307 Force two-norm initial, final = 0.738746 5.07088e-12 Force max component initial, final = 0.689914 3.3196e-12 Final line search alpha, max atom move = 1 3.3196e-12 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71962 | 0.71962 | 0.71962 | 0.0 | 84.25 Neigh | 0.037423 | 0.037423 | 0.037423 | 0.0 | 4.38 Comm | 0.024452 | 0.024452 | 0.024452 | 0.0 | 2.86 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.02 Modify | 0.00080109 | 0.00080109 | 0.00080109 | 0.0 | 0.09 Other | | 0.07168 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19507 ave 19507 max 19507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19507 Ave neighs/atom = 168.164 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 : 333835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333835 -409.79134 -409.79134 174.68305 -154.4991 34.937987 643.61026 -409.79134 0 333900 -409.79307 -409.79307 -1.2885058 -14.537369 17.092462 -6.4206096 -409.79307 0 334000 -409.79311 -409.79311 -1.5057399 2.430993 -3.9331279 -3.0150849 -409.79311 0 334100 -409.79311 -409.79311 -0.44716993 -1.2557806 -0.61838579 0.53265663 -409.79311 0 334200 -409.79311 -409.79311 -0.27590771 0.97666533 -0.65271957 -1.1516689 -409.79311 0 334300 -409.79311 -409.79311 -0.08412666 -0.20805501 0.0028316489 -0.047156617 -409.79311 0 334400 -409.79311 -409.79311 -0.016413858 0.017061267 -0.022817723 -0.04348512 -409.79311 0 334500 -409.79311 -409.79311 -0.007122161 -0.0077786688 -0.00099264537 -0.012595169 -409.79311 0 334600 -409.79311 -409.79311 -2.6812103e-06 -6.8803899e-05 -0.00011659946 0.00017735973 -409.79311 0 334689 -409.79311 -409.79311 -7.1880726e-09 1.2563487e-08 -1.7502694e-08 -1.6625011e-08 -409.79311 0 Loop time of 1.46527 on 1 procs for 854 steps with 116 atoms 59.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.791336405 -409.79310717 -409.79310717 Force two-norm initial, final = 0.59156 4.64186e-11 Force max component initial, final = 0.551545 1.50013e-11 Final line search alpha, max atom move = 1 1.50013e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3406 | 1.3406 | 1.3406 | 0.0 | 91.49 Neigh | 0.024183 | 0.024183 | 0.024183 | 0.0 | 1.65 Comm | 0.024364 | 0.024364 | 0.024364 | 0.0 | 1.66 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.01 Modify | 0.00085163 | 0.00085163 | 0.00085163 | 0.0 | 0.06 Other | | 0.07514 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 334689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334689 -409.75387 -409.75387 131.34825 -112.47575 26.444517 480.07598 -409.75387 0 334700 -409.7547 -409.7547 -82.070775 -108.09238 -35.743789 -102.37615 -409.7547 0 334800 -409.75487 -409.75487 4.5465979 7.7369184 2.9915332 2.9113422 -409.75487 0 334900 -409.75488 -409.75488 0.00145299 0.038779206 0.27123229 -0.30565253 -409.75488 0 335000 -409.75488 -409.75488 -0.0049381021 0.022185436 -0.021882523 -0.015117219 -409.75488 0 335100 -409.75488 -409.75488 -4.8074354e-05 -4.536139e-05 -4.888902e-05 -4.9972652e-05 -409.75488 0 335200 -409.75488 -409.75488 2.6833955e-08 8.8394568e-09 3.0559461e-08 4.1102948e-08 -409.75488 0 335300 -409.75488 -409.75488 -1.9671249e-10 1.0064114e-09 -7.9812167e-10 -7.9842724e-10 -409.75488 0 335393 -409.75488 -409.75488 -6.2312762e-10 -5.3639553e-10 -7.3626288e-10 -5.9672444e-10 -409.75488 0 Loop time of 1.43082 on 1 procs for 704 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.753866977 -409.754875865 -409.754875865 Force two-norm initial, final = 0.441309 1.47436e-12 Force max component initial, final = 0.411477 6.31132e-13 Final line search alpha, max atom move = 1 6.31132e-13 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2413 | 1.2413 | 1.2413 | 0.0 | 86.75 Neigh | 0.057787 | 0.057787 | 0.057787 | 0.0 | 4.04 Comm | 0.020771 | 0.020771 | 0.020771 | 0.0 | 1.45 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.01 Modify | 0.00069857 | 0.00069857 | 0.00069857 | 0.0 | 0.05 Other | | 0.1101 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 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 : 335393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335393 -409.72854 -409.72854 88.759035 -69.869164 16.836214 319.31005 -409.72854 0 335400 -409.72885 -409.72885 -10.641119 -26.534873 -19.641647 14.253165 -409.72885 0 335500 -409.72899 -409.72899 -0.43621619 -0.93669989 0.20941833 -0.581367 -409.72899 0 335600 -409.72899 -409.72899 0.035327742 -0.011097597 0.066862369 0.050218454 -409.72899 0 335700 -409.72899 -409.72899 0.00093250954 0.00076145897 0.0055012535 -0.0034651838 -409.72899 0 335800 -409.72899 -409.72899 -6.935533e-06 -7.0353078e-06 -5.5112861e-06 -8.2600051e-06 -409.72899 0 335900 -409.72899 -409.72899 3.0156986e-08 3.23605e-08 -2.0273488e-07 2.6084534e-07 -409.72899 0 336000 -409.72899 -409.72899 1.0403156e-08 4.4952775e-09 1.2705443e-08 1.4008748e-08 -409.72899 0 336100 -409.72899 -409.72899 9.194913e-11 -2.0735347e-10 2.0742833e-10 2.7577252e-10 -409.72899 0 336109 -409.72899 -409.72899 4.0844313e-09 6.554221e-09 2.9964766e-09 2.7025962e-09 -409.72899 0 Loop time of 1.58398 on 1 procs for 716 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.728535776 -409.728990459 -409.728990459 Force two-norm initial, final = 0.292671 6.73273e-12 Force max component initial, final = 0.273721 5.61926e-12 Final line search alpha, max atom move = 1 5.61926e-12 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3405 | 1.3405 | 1.3405 | 0.0 | 84.63 Neigh | 0.041501 | 0.041501 | 0.041501 | 0.0 | 2.62 Comm | 0.037651 | 0.037651 | 0.037651 | 0.0 | 2.38 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.01 Modify | 0.00077772 | 0.00077772 | 0.00077772 | 0.0 | 0.05 Other | | 0.1634 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 32 Dangerous builds = 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 : 336109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336109 -409.71643 -409.71643 89.448781 74.48647 9.1905184 184.66936 -409.71643 0 336200 -409.71659 -409.71659 7.1399449 10.936317 11.051008 -0.56749018 -409.71659 0 336300 -409.71659 -409.71659 -0.99419287 -0.7586618 -0.057946471 -2.1659703 -409.71659 0 336400 -409.71659 -409.71659 0.64882443 -0.66157089 1.7461112 0.86193298 -409.71659 0 336500 -409.71659 -409.71659 0.010597739 -0.11423783 0.12567882 0.020352226 -409.71659 0 336600 -409.71659 -409.71659 -0.018939484 -0.010514879 -0.023682396 -0.022621175 -409.71659 0 336700 -409.71659 -409.71659 0.0030026517 0.0026408075 0.0043736762 0.0019934713 -409.71659 0 336800 -409.71659 -409.71659 -0.00011120964 -0.00011569414 -0.00014773894 -7.0195832e-05 -409.71659 0 336900 -409.71659 -409.71659 3.885659e-09 4.1880297e-09 -4.2471076e-09 1.1716055e-08 -409.71659 0 336904 -409.71659 -409.71659 7.6979915e-09 1.6650355e-08 8.8169697e-09 -2.3733507e-09 -409.71659 0 Loop time of 1.54263 on 1 procs for 795 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.716431648 -409.716593955 -409.716593955 Force two-norm initial, final = 0.177875 2.37584e-11 Force max component initial, final = 0.158319 1.42751e-11 Final line search alpha, max atom move = 1 1.42751e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3399 | 1.3399 | 1.3399 | 0.0 | 86.86 Neigh | 0.026841 | 0.026841 | 0.026841 | 0.0 | 1.74 Comm | 0.036347 | 0.036347 | 0.036347 | 0.0 | 2.36 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00074363 | 0.00074363 | 0.00074363 | 0.0 | 0.05 Other | | 0.1387 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19530 ave 19530 max 19530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19530 Ave neighs/atom = 168.362 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 : 336904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336904 -409.71754 -409.71754 -8.5270891 -5.7225556 -2.9472091 -16.911503 -409.71754 0 337000 -409.71755 -409.71755 -0.31897606 0.21548874 -1.0359599 -0.13645698 -409.71755 0 337100 -409.71755 -409.71755 -1.067988 -2.1171043 -1.4903353 0.40347579 -409.71755 0 337200 -409.71755 -409.71755 -0.18132062 -0.19644581 -0.041277851 -0.3062382 -409.71755 0 337300 -409.71755 -409.71755 -0.019400495 0.0087956587 0.062427194 -0.12942434 -409.71755 0 337400 -409.71755 -409.71755 0.01194192 0.016310542 0.01330945 0.0062057668 -409.71755 0 337500 -409.71755 -409.71755 0.00024706304 0.0049181296 -0.0032536405 -0.00092329997 -409.71755 0 337600 -409.71755 -409.71755 0.00042111689 0.00054305373 0.00069874463 2.1552302e-05 -409.71755 0 337700 -409.71755 -409.71755 -4.4869683e-08 1.1475081e-09 -6.2570527e-08 -7.3186032e-08 -409.71755 0 337734 -409.71755 -409.71755 6.0852655e-08 3.3961773e-08 4.9236079e-08 9.9360114e-08 -409.71755 0 Loop time of 1.71163 on 1 procs for 830 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.717539086 -409.717549974 -409.717549974 Force two-norm initial, final = 0.0199622 1.0079e-10 Force max component initial, final = 0.0144996 8.51891e-11 Final line search alpha, max atom move = 1 8.51891e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5502 | 1.5502 | 1.5502 | 0.0 | 90.57 Neigh | 0.015772 | 0.015772 | 0.015772 | 0.0 | 0.92 Comm | 0.022929 | 0.022929 | 0.022929 | 0.0 | 1.34 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.01 Modify | 0.0008831 | 0.0008831 | 0.0008831 | 0.0 | 0.05 Other | | 0.1216 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 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 : 337734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337734 -409.73194 -409.73194 -88.467349 -50.2629 -13.713981 -201.42517 -409.73194 0 337800 -409.73213 -409.73213 -13.605922 -8.3748144 -19.030676 -13.412276 -409.73213 0 337900 -409.73213 -409.73213 -0.79404324 -2.8104897 -0.065804505 0.49416451 -409.73213 0 338000 -409.73213 -409.73213 1.442573 0.8194175 1.5037331 2.0045684 -409.73213 0 338100 -409.73213 -409.73213 -0.061960049 0.0020018781 -0.028513952 -0.15936807 -409.73213 0 338200 -409.73213 -409.73213 0.071258456 0.076958918 0.076895375 0.059921074 -409.73213 0 338300 -409.73213 -409.73213 0.0018293774 -0.005216846 0.015521152 -0.0048161735 -409.73213 0 338400 -409.73213 -409.73213 0.001443071 0.0023844087 0.00083980191 0.0011050025 -409.73213 0 338500 -409.73213 -409.73213 1.7514681e-07 1.6476979e-07 1.7911675e-07 1.8155388e-07 -409.73213 0 338600 -409.73213 -409.73213 -2.1601428e-09 -7.5893305e-09 -4.8002873e-10 1.5889309e-09 -409.73213 0 338700 -409.73213 -409.73213 -2.5592912e-09 -2.1485651e-10 -5.9062453e-09 -1.5567718e-09 -409.73213 0 338734 -409.73213 -409.73213 -3.0449418e-09 -4.8102225e-09 -4.1125651e-09 -2.1203781e-10 -409.73213 0 Loop time of 1.03566 on 1 procs for 1000 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.731943129 -409.732130607 -409.732130607 Force two-norm initial, final = 0.185924 5.56975e-12 Force max component initial, final = 0.172696 4.12391e-12 Final line search alpha, max atom move = 1 4.12391e-12 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89748 | 0.89748 | 0.89748 | 0.0 | 86.66 Neigh | 0.016021 | 0.016021 | 0.016021 | 0.0 | 1.55 Comm | 0.030241 | 0.030241 | 0.030241 | 0.0 | 2.92 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.02 Modify | 0.0010397 | 0.0010397 | 0.0010397 | 0.0 | 0.10 Other | | 0.09068 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 31 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 338734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338734 -409.75941 -409.75941 -93.734702 76.569408 -22.170235 -335.60328 -409.75941 0 338800 -409.75991 -409.75991 -33.735181 -19.07892 -63.18871 -18.937912 -409.75991 0 338900 -409.75992 -409.75992 -0.06065906 1.8615758 0.37214174 -2.4156947 -409.75992 0 339000 -409.75992 -409.75992 -0.22143381 -0.34304749 -0.12915541 -0.19209851 -409.75992 0 339100 -409.75992 -409.75992 -0.0031277935 -0.012119814 0.003835514 -0.0010990803 -409.75992 0 339164 -409.75992 -409.75992 -3.8614615e-05 -2.6925015e-05 -1.8971565e-05 -6.9947264e-05 -409.75992 0 Loop time of 0.805121 on 1 procs for 430 steps with 116 atoms 53.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.759405489 -409.759920561 -409.759920561 Force two-norm initial, final = 0.308164 6.91187e-08 Force max component initial, final = 0.287713 5.99682e-08 Final line search alpha, max atom move = 1 5.99682e-08 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67623 | 0.67623 | 0.67623 | 0.0 | 83.99 Neigh | 0.04598 | 0.04598 | 0.04598 | 0.0 | 5.71 Comm | 0.012655 | 0.012655 | 0.012655 | 0.0 | 1.57 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.01 Modify | 0.00041866 | 0.00041866 | 0.00041866 | 0.0 | 0.05 Other | | 0.06976 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 339164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339164 -409.7989 -409.7989 -131.87271 117.11731 -31.268152 -481.4673 -409.7989 0 339200 -409.79992 -409.79992 27.997004 15.784103 43.808696 24.398214 -409.79992 0 339300 -409.79997 -409.79997 -3.6707497 -2.6516919 -4.58726 -3.7732974 -409.79997 0 339400 -409.79997 -409.79997 -1.3880291 -1.7146623 -1.2880057 -1.1614194 -409.79997 0 339500 -409.79997 -409.79997 -3.7824541 -4.1231539 -4.7250269 -2.4991815 -409.79997 0 339600 -409.79997 -409.79997 -0.063553188 -0.099987281 -0.20892275 0.11825047 -409.79997 0 339700 -409.79997 -409.79997 0.038757637 0.059466487 0.030058518 0.026747905 -409.79997 0 339800 -409.79997 -409.79997 -0.00021884151 3.4527293e-05 0.00051922012 -0.0012102719 -409.79997 0 339874 -409.79997 -409.79997 -0.00024769362 -0.00026417979 -0.00029412647 -0.0001847746 -409.79997 0 Loop time of 1.55824 on 1 procs for 710 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.798902699 -409.799972657 -409.799972657 Force two-norm initial, final = 0.443441 5.66663e-07 Force max component initial, final = 0.41272 2.52099e-07 Final line search alpha, max atom move = 1 2.52099e-07 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3243 | 1.3243 | 1.3243 | 0.0 | 84.99 Neigh | 0.043634 | 0.043634 | 0.043634 | 0.0 | 2.80 Comm | 0.052242 | 0.052242 | 0.052242 | 0.0 | 3.35 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00077796 | 0.00077796 | 0.00077796 | 0.0 | 0.05 Other | | 0.1372 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 41 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 339874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339874 -409.84989 -409.84989 -165.09527 153.7199 -36.712009 -612.29369 -409.84989 0 339900 -409.85152 -409.85152 -8.7199787 0.21080366 -2.1090276 -24.261712 -409.85152 0 340000 -409.85165 -409.85165 -6.3226674 -3.9700344 -5.7963138 -9.2016539 -409.85165 0 340100 -409.85165 -409.85165 -0.28586902 -0.87306022 1.0964676 -1.0810144 -409.85165 0 340200 -409.85165 -409.85165 -0.029409051 -0.27645099 0.78816205 -0.59993822 -409.85165 0 340300 -409.85165 -409.85165 -0.00029351763 0.0012575386 0.002158971 -0.0042970625 -409.85165 0 340400 -409.85165 -409.85165 -7.4514669e-07 -5.985762e-06 -4.9251518e-05 5.300184e-05 -409.85165 0 340500 -409.85165 -409.85165 1.8664383e-07 6.2828542e-07 2.1573347e-06 -2.2256886e-06 -409.85165 0 340600 -409.85165 -409.85165 -3.3730762e-08 1.6983923e-08 -2.2316926e-07 1.0499305e-07 -409.85165 0 340643 -409.85165 -409.85165 6.7848294e-09 5.3804013e-09 8.3670165e-09 6.6070704e-09 -409.85165 0 Loop time of 1.5408 on 1 procs for 769 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.849891239 -409.851652271 -409.851652271 Force two-norm initial, final = 0.564852 1.27711e-11 Force max component initial, final = 0.52479 7.17022e-12 Final line search alpha, max atom move = 1 7.17022e-12 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.302 | 1.302 | 1.302 | 0.0 | 84.50 Neigh | 0.057293 | 0.057293 | 0.057293 | 0.0 | 3.72 Comm | 0.074124 | 0.074124 | 0.074124 | 0.0 | 4.81 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00077415 | 0.00077415 | 0.00077415 | 0.0 | 0.05 Other | | 0.1064 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 78 Dangerous builds = 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 : 340643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340643 -409.91137 -409.91137 -196.9826 180.5517 -41.28477 -730.21475 -409.91137 0 340700 -409.91383 -409.91383 -27.423121 -13.339602 -57.778065 -11.151698 -409.91383 0 340800 -409.9139 -409.9139 0.41743759 1.3603628 -0.12016411 0.012114038 -409.9139 0 340900 -409.9139 -409.9139 0.65524861 0.96208287 -0.6533504 1.6570134 -409.9139 0 341000 -409.9139 -409.9139 0.28758607 0.37071227 0.071060389 0.42098554 -409.9139 0 341100 -409.9139 -409.9139 -0.092001906 -0.22845658 -0.27936481 0.23181567 -409.9139 0 341200 -409.9139 -409.9139 -0.10108857 -0.11042267 -0.070267623 -0.12257543 -409.9139 0 341300 -409.9139 -409.9139 -0.027855453 -0.093530036 -0.052962084 0.06292576 -409.9139 0 341400 -409.9139 -409.9139 -0.02809129 -0.025296723 0.0075166575 -0.066493803 -409.9139 0 341500 -409.9139 -409.9139 0.013091394 0.016571666 0.0099139463 0.012788569 -409.9139 0 341549 -409.9139 -409.9139 -0.0040294423 -0.0032975748 -0.0050945355 -0.0036962166 -409.9139 0 Loop time of 1.28293 on 1 procs for 906 steps with 116 atoms 66.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.911369156 -409.91390067 -409.91390067 Force two-norm initial, final = 0.673223 7.47509e-06 Force max component initial, final = 0.625746 4.36495e-06 Final line search alpha, max atom move = 1 4.36495e-06 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1005 | 1.1005 | 1.1005 | 0.0 | 85.78 Neigh | 0.023516 | 0.023516 | 0.023516 | 0.0 | 1.83 Comm | 0.024128 | 0.024128 | 0.024128 | 0.0 | 1.88 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.01 Modify | 0.00080895 | 0.00080895 | 0.00080895 | 0.0 | 0.06 Other | | 0.1339 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 341549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341549 -409.98241 -409.98241 -273.46324 114.54073 -53.883065 -881.04738 -409.98241 0 341600 -409.98621 -409.98621 37.55964 -12.831893 94.355281 31.155532 -409.98621 0 341700 -409.98634 -409.98634 -9.8167956 0.43985704 -21.488005 -8.402239 -409.98634 0 341800 -409.98634 -409.98634 -1.672948 -2.3682182 -1.090918 -1.5597077 -409.98634 0 341900 -409.98634 -409.98634 -0.29200825 -0.3595444 -0.27690459 -0.23957575 -409.98634 0 341986 -409.98634 -409.98634 -0.00021354981 1.9788562e-05 -0.00016812835 -0.00049230965 -409.98634 0 Loop time of 0.881372 on 1 procs for 437 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.982407026 -409.986339837 -409.986339837 Force two-norm initial, final = 0.795418 1.39817e-06 Force max component initial, final = 0.754842 4.21836e-07 Final line search alpha, max atom move = 1 4.21836e-07 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71512 | 0.71512 | 0.71512 | 0.0 | 81.14 Neigh | 0.066293 | 0.066293 | 0.066293 | 0.0 | 7.52 Comm | 0.025929 | 0.025929 | 0.025929 | 0.0 | 2.94 Output | 7.4625e-05 | 7.4625e-05 | 7.4625e-05 | 0.0 | 0.01 Modify | 0.00037789 | 0.00037789 | 0.00037789 | 0.0 | 0.04 Other | | 0.07357 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 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 : 341986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341986 -410.064 -410.064 -224.07567 232.23925 21.70301 -926.16928 -410.064 0 342000 -410.06743 -410.06743 165.12537 -66.547934 237.70348 324.22057 -410.06743 0 342100 -410.0682 -410.0682 -4.854837 -9.2148747 -1.674945 -3.6746914 -410.0682 0 342200 -410.06821 -410.06821 -1.5182165 -3.9261521 -2.5299718 1.9014745 -410.06821 0 342300 -410.06821 -410.06821 0.3000079 0.4534571 0.19880185 0.24776476 -410.06821 0 342400 -410.06821 -410.06821 0.50747072 0.5372854 0.65501991 0.33010685 -410.06821 0 342500 -410.06821 -410.06821 -0.040508 -0.025761082 -0.055254058 -0.040508859 -410.06821 0 342598 -410.06821 -410.06821 0.00049694374 0.0031221712 -2.5988745e-05 -0.0016053512 -410.06821 0 Loop time of 1.26943 on 1 procs for 612 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.064004999 -410.068207903 -410.068207903 Force two-norm initial, final = 0.851222 3.03285e-06 Force max component initial, final = 0.793257 2.67284e-06 Final line search alpha, max atom move = 1 2.67284e-06 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0628 | 1.0628 | 1.0628 | 0.0 | 83.72 Neigh | 0.028804 | 0.028804 | 0.028804 | 0.0 | 2.27 Comm | 0.046662 | 0.046662 | 0.046662 | 0.0 | 3.68 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00070524 | 0.00070524 | 0.00070524 | 0.0 | 0.06 Other | | 0.1303 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 342598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342598 -410.15029 -410.15029 -257.199 195.56721 -31.084658 -936.07954 -410.15029 0 342600 -410.15058 -410.15058 -100.89867 -162.31739 -167.4539 27.075281 -410.15058 0 342700 -410.15464 -410.15464 -23.206469 -30.564577 -10.818173 -28.236656 -410.15464 0 342800 -410.15465 -410.15465 -0.4808128 -0.66294528 0.12775937 -0.90725248 -410.15465 0 342900 -410.15465 -410.15465 -0.00037843085 -0.011225735 -0.0099305459 0.020020989 -410.15465 0 343000 -410.15465 -410.15465 0.0065625562 0.0079087258 0.0085669606 0.0032119822 -410.15465 0 343100 -410.15465 -410.15465 4.2178447e-05 3.3090192e-05 3.8254047e-05 5.5191102e-05 -410.15465 0 343113 -410.15465 -410.15465 -8.0805563e-08 -1.0199412e-06 5.1693331e-07 2.6059116e-07 -410.15465 0 Loop time of 0.969963 on 1 procs for 515 steps with 116 atoms 53.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.150292345 -410.154645951 -410.154645951 Force two-norm initial, final = 0.856252 3.34509e-09 Force max component initial, final = 0.801542 8.72923e-10 Final line search alpha, max atom move = 1 8.72923e-10 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82753 | 0.82753 | 0.82753 | 0.0 | 85.32 Neigh | 0.053871 | 0.053871 | 0.053871 | 0.0 | 5.55 Comm | 0.030504 | 0.030504 | 0.030504 | 0.0 | 3.14 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00046062 | 0.00046062 | 0.00046062 | 0.0 | 0.05 Other | | 0.05749 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 343113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343113 -410.23498 -410.23498 -252.06072 167.61914 -19.211622 -904.58969 -410.23498 0 343200 -410.23908 -410.23908 1.7376949 0.49469408 6.7592967 -2.040906 -410.23908 0 343300 -410.2391 -410.2391 2.6066694 2.1184692 4.2549921 1.4465468 -410.2391 0 343400 -410.2391 -410.2391 0.31534492 -0.022767405 1.1421825 -0.17338035 -410.2391 0 343500 -410.2391 -410.2391 -0.33649406 -0.42288258 -0.31207056 -0.27452903 -410.2391 0 343600 -410.2391 -410.2391 -0.10978313 -0.039170291 -0.25301532 -0.03716377 -410.2391 0 343700 -410.2391 -410.2391 -0.064798928 -0.065834075 -0.011008587 -0.11755412 -410.2391 0 343800 -410.2391 -410.2391 -0.13194042 -0.22651788 -0.051419637 -0.11788374 -410.2391 0 343900 -410.2391 -410.2391 0.0047076593 -0.00039744112 0.013187378 0.0013330405 -410.2391 0 344000 -410.2391 -410.2391 0.00073333938 0.00052285367 0.00078028334 0.00089688112 -410.2391 0 344019 -410.2391 -410.2391 -6.9168091e-05 4.6460886e-05 -0.0015502017 0.0012962365 -410.2391 0 Loop time of 0.859139 on 1 procs for 906 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 = -410.234982871 -410.239103951 -410.239103951 Force two-norm initial, final = 0.824588 2.60998e-06 Force max component initial, final = 0.774384 1.3268e-06 Final line search alpha, max atom move = 1 1.3268e-06 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72986 | 0.72986 | 0.72986 | 0.0 | 84.95 Neigh | 0.032411 | 0.032411 | 0.032411 | 0.0 | 3.77 Comm | 0.024623 | 0.024623 | 0.024623 | 0.0 | 2.87 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00082207 | 0.00082207 | 0.00082207 | 0.0 | 0.10 Other | | 0.07124 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 344019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344019 -410.31213 -410.31213 -190.29994 151.75829 8.0212567 -730.67935 -410.31213 0 344100 -410.31532 -410.31532 -18.884821 -12.830127 -18.514212 -25.310125 -410.31532 0 344200 -410.31535 -410.31535 2.7644398 0.42730212 3.6982371 4.1677801 -410.31535 0 344300 -410.31535 -410.31535 2.3199919 -0.15114786 4.6271269 2.4839967 -410.31535 0 344400 -410.31535 -410.31535 0.0017361902 -0.01517389 0.00069831756 0.019684143 -410.31535 0 344500 -410.31535 -410.31535 -5.1705441e-06 0.00096703804 -0.00056060529 -0.00042194439 -410.31535 0 344600 -410.31535 -410.31535 6.9394311e-06 4.7658016e-06 7.8185838e-07 1.5270633e-05 -410.31535 0 344700 -410.31535 -410.31535 -3.573184e-09 -3.6576659e-09 -1.8723153e-09 -5.1895709e-09 -410.31535 0 344778 -410.31535 -410.31535 -1.1784782e-09 -1.5252089e-09 -9.4504121e-10 -1.0651845e-09 -410.31535 0 Loop time of 1.15867 on 1 procs for 759 steps with 116 atoms 63.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.312129163 -410.315354566 -410.315354566 Force two-norm initial, final = 0.674343 3.02125e-12 Force max component initial, final = 0.625359 1.30483e-12 Final line search alpha, max atom move = 1 1.30483e-12 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95128 | 0.95128 | 0.95128 | 0.0 | 82.10 Neigh | 0.041352 | 0.041352 | 0.041352 | 0.0 | 3.57 Comm | 0.021571 | 0.021571 | 0.021571 | 0.0 | 1.86 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00070238 | 0.00070238 | 0.00070238 | 0.0 | 0.06 Other | | 0.1436 | | | 12.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 69 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 344778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344778 -410.37527 -410.37527 -155.30987 97.091613 -2.8147121 -560.20651 -410.37527 0 344800 -410.37714 -410.37714 71.874676 83.128397 85.079943 47.415689 -410.37714 0 344900 -410.37733 -410.37733 2.963315 6.2209042 -5.6377199 8.3067609 -410.37733 0 345000 -410.37733 -410.37733 -1.3110523 -1.0974096 -1.2520785 -1.5836689 -410.37733 0 345100 -410.37733 -410.37733 -0.11966106 -0.33406697 -0.49161329 0.46669707 -410.37733 0 345200 -410.37733 -410.37733 -0.16590945 -0.091110963 -0.21058175 -0.19603565 -410.37733 0 345300 -410.37733 -410.37733 -0.026116794 0.048242978 -0.046424852 -0.080168508 -410.37733 0 345400 -410.37733 -410.37733 -0.017959339 -0.042453479 -0.01014183 -0.0012827097 -410.37733 0 345500 -410.37733 -410.37733 -0.0010131461 -0.0013441414 -0.00037652154 -0.0013187754 -410.37733 0 345592 -410.37733 -410.37733 3.0352877e-07 -3.9816422e-06 5.8718982e-07 4.3050388e-06 -410.37733 0 Loop time of 1.3294 on 1 procs for 814 steps with 116 atoms 58.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.375269316 -410.37733213 -410.37733213 Force two-norm initial, final = 0.517678 5.39388e-09 Force max component initial, final = 0.479361 3.68427e-09 Final line search alpha, max atom move = 1 3.68427e-09 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1089 | 1.1089 | 1.1089 | 0.0 | 83.41 Neigh | 0.031554 | 0.031554 | 0.031554 | 0.0 | 2.37 Comm | 0.022585 | 0.022585 | 0.022585 | 0.0 | 1.70 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.01 Modify | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.06 Other | | 0.1655 | | | 12.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 345592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345592 -410.41856 -410.41856 -116.43023 -10.914674 26.801794 -365.17781 -410.41856 0 345600 -410.41923 -410.41923 59.684543 -15.19488 89.050798 105.19771 -410.41923 0 345700 -410.41942 -410.41942 0.29928511 2.4337671 1.0223617 -2.5582734 -410.41942 0 345800 -410.41943 -410.41943 0.63861595 -0.34216416 1.2863696 0.97164237 -410.41943 0 345900 -410.41943 -410.41943 0.61765105 1.1542823 0.16401636 0.53465454 -410.41943 0 346000 -410.41943 -410.41943 -0.010427943 -0.019802908 -0.0098943966 -0.0015865251 -410.41943 0 346035 -410.41943 -410.41943 -0.00034772298 -0.0010419501 -0.0025189645 0.0025177457 -410.41943 0 Loop time of 0.531519 on 1 procs for 443 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.418559612 -410.41942755 -410.41942755 Force two-norm initial, final = 0.335578 1.04614e-05 Force max component initial, final = 0.312432 2.15487e-06 Final line search alpha, max atom move = 1 2.15487e-06 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43961 | 0.43961 | 0.43961 | 0.0 | 82.71 Neigh | 0.026195 | 0.026195 | 0.026195 | 0.0 | 4.93 Comm | 0.013187 | 0.013187 | 0.013187 | 0.0 | 2.48 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.02 Modify | 0.0003953 | 0.0003953 | 0.0003953 | 0.0 | 0.07 Other | | 0.05204 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 346035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346035 -410.43825 -410.43825 -81.692393 -128.87086 93.695564 -209.90189 -410.43825 0 346100 -410.43851 -410.43851 13.887953 -0.069448571 25.492737 16.24057 -410.43851 0 346200 -410.43852 -410.43852 -0.58144759 -0.44650181 -0.60092951 -0.69691145 -410.43852 0 346300 -410.43852 -410.43852 -0.012502987 -0.083354302 -0.094064312 0.13990965 -410.43852 0 346400 -410.43852 -410.43852 0.0061885785 0.0034826753 0.0063224045 0.0087606558 -410.43852 0 346436 -410.43852 -410.43852 0.0044827795 0.0082183847 -0.0077389297 0.012968883 -410.43852 0 Loop time of 0.451162 on 1 procs for 401 steps with 116 atoms 84.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.438254584 -410.438516068 -410.438516068 Force two-norm initial, final = 0.23358 1.67375e-05 Force max component initial, final = 0.179567 1.1095e-05 Final line search alpha, max atom move = 1 1.1095e-05 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39346 | 0.39346 | 0.39346 | 0.0 | 87.21 Neigh | 0.014713 | 0.014713 | 0.014713 | 0.0 | 3.26 Comm | 0.010828 | 0.010828 | 0.010828 | 0.0 | 2.40 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.01 Modify | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 0.07 Other | | 0.03176 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 38 Dangerous builds = 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 : 346436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346436 -410.43261 -410.43261 14.980778 -180.1668 150.19115 74.917982 -410.43261 0 346500 -410.43268 -410.43268 0.73503209 -1.7562826 0.88593206 3.0754468 -410.43268 0 346600 -410.43268 -410.43268 0.030016873 0.010440162 -0.06959511 0.14920557 -410.43268 0 346700 -410.43268 -410.43268 0.16273997 0.20649894 0.15235408 0.1293669 -410.43268 0 346800 -410.43268 -410.43268 -0.05546036 -0.050054116 -0.054260735 -0.06206623 -410.43268 0 346900 -410.43268 -410.43268 -0.0031388118 -0.0077308278 -0.010366671 0.0086810629 -410.43268 0 347000 -410.43268 -410.43268 -0.00010389622 0.00040294348 -0.00063794259 -7.6689554e-05 -410.43268 0 347100 -410.43268 -410.43268 -1.403047e-05 -8.9824817e-05 0.00011586917 -6.8135759e-05 -410.43268 0 347117 -410.43268 -410.43268 1.690558e-05 5.9265859e-05 7.3305564e-05 -8.1854685e-05 -410.43268 0 Loop time of 0.916281 on 1 procs for 681 steps with 116 atoms 72.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.432606985 -410.432681759 -410.432681759 Force two-norm initial, final = 0.21254 1.10563e-07 Force max component initial, final = 0.154119 7.00185e-08 Final line search alpha, max atom move = 1 7.00185e-08 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80871 | 0.80871 | 0.80871 | 0.0 | 88.26 Neigh | 0.0074067 | 0.0074067 | 0.0074067 | 0.0 | 0.81 Comm | 0.018382 | 0.018382 | 0.018382 | 0.0 | 2.01 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00066233 | 0.00066233 | 0.00066233 | 0.0 | 0.07 Other | | 0.08096 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 347117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347117 -410.40454 -410.40454 34.511702 -257.9437 157.19161 204.2872 -410.40454 0 347200 -410.40493 -410.40493 -0.59125962 -0.88067923 -1.1375805 0.24448084 -410.40493 0 347300 -410.40493 -410.40493 0.41243505 0.5138729 0.54223848 0.18119376 -410.40493 0 347400 -410.40493 -410.40493 -0.26518309 0.13059683 -0.13335188 -0.79279423 -410.40493 0 347500 -410.40493 -410.40493 -0.020545791 -0.023495145 -0.016376706 -0.021765523 -410.40493 0 347600 -410.40493 -410.40493 -6.0423545e-06 -1.0748511e-05 -2.1139197e-05 1.3760644e-05 -410.40493 0 347700 -410.40493 -410.40493 6.7152665e-05 8.7113559e-05 5.6940503e-05 5.7403934e-05 -410.40493 0 347800 -410.40493 -410.40493 -1.6594281e-08 -1.4341375e-08 1.0397979e-07 -1.3942126e-07 -410.40493 0 347885 -410.40493 -410.40493 -2.5778983e-09 1.5802457e-09 -6.2361392e-09 -3.0778014e-09 -410.40493 0 Loop time of 1.46617 on 1 procs for 768 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.404541671 -410.404930792 -410.404930792 Force two-norm initial, final = 0.322189 1.18151e-11 Force max component initial, final = 0.220654 5.33403e-12 Final line search alpha, max atom move = 1 5.33403e-12 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2254 | 1.2254 | 1.2254 | 0.0 | 83.58 Neigh | 0.03687 | 0.03687 | 0.03687 | 0.0 | 2.51 Comm | 0.034956 | 0.034956 | 0.034956 | 0.0 | 2.38 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00076866 | 0.00076866 | 0.00076866 | 0.0 | 0.05 Other | | 0.168 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 48 Dangerous builds = 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 : 347885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347885 -410.35971 -410.35971 93.588204 -298.67831 176.05218 403.39075 -410.35971 0 347900 -410.36068 -410.36068 3.4573489 -9.7510972 7.3032889 12.819855 -410.36068 0 348000 -410.36081 -410.36081 1.2427634 7.6795877 -2.7492339 -1.2020637 -410.36081 0 348100 -410.36081 -410.36081 -0.40289378 -0.047769727 -0.41269579 -0.74821583 -410.36081 0 348200 -410.36081 -410.36081 -0.048351456 -0.1454142 -0.011928019 0.012287849 -410.36081 0 348300 -410.36081 -410.36081 -0.0013008251 0.00042969689 -0.00070410507 -0.0036280673 -410.36081 0 348400 -410.36081 -410.36081 -1.2693934e-05 -2.8568927e-05 -3.7279482e-05 2.7766609e-05 -410.36081 0 348500 -410.36081 -410.36081 4.9746354e-06 2.3572438e-06 6.5779869e-06 5.9886756e-06 -410.36081 0 348600 -410.36081 -410.36081 9.8730984e-10 -7.022533e-09 -3.2209494e-09 1.3205412e-08 -410.36081 0 348700 -410.36081 -410.36081 -1.0037944e-08 -6.4757072e-09 -2.3687013e-08 4.8887853e-11 -410.36081 0 348775 -410.36081 -410.36081 1.8867719e-09 1.0750319e-09 2.6053286e-09 1.979955e-09 -410.36081 0 Loop time of 1.23599 on 1 procs for 890 steps with 116 atoms 68.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.359709685 -410.360812933 -410.360812933 Force two-norm initial, final = 0.473946 3.14048e-12 Force max component initial, final = 0.345088 2.22866e-12 Final line search alpha, max atom move = 1 2.22866e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0315 | 1.0315 | 1.0315 | 0.0 | 83.46 Neigh | 0.036328 | 0.036328 | 0.036328 | 0.0 | 2.94 Comm | 0.039443 | 0.039443 | 0.039443 | 0.0 | 3.19 Output | 0.016788 | 0.016788 | 0.016788 | 0.0 | 1.36 Modify | 0.00088739 | 0.00088739 | 0.00088739 | 0.0 | 0.07 Other | | 0.111 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 348775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348775 -410.31627 -410.31627 99.029435 11.548294 -106.81791 392.35792 -410.31627 0 348800 -410.31713 -410.31713 -4.2521633 27.21144 -46.85949 6.8915601 -410.31713 0 348900 -410.31718 -410.31718 -1.5337986 -3.4073822 0.43737269 -1.6313863 -410.31718 0 349000 -410.31719 -410.31719 -0.061059264 -0.14598793 -0.14111337 0.10392351 -410.31719 0 349100 -410.31719 -410.31719 0.067603385 0.10258177 0.054418042 0.045810337 -410.31719 0 349200 -410.31719 -410.31719 -0.00016834199 -0.00022814984 -0.00022794355 -4.8932576e-05 -410.31719 0 349300 -410.31719 -410.31719 -8.6408927e-06 -1.8166642e-08 -3.7791357e-06 -2.2125376e-05 -410.31719 0 349400 -410.31719 -410.31719 -1.0977906e-08 3.9303816e-08 -7.829217e-08 6.0546362e-09 -410.31719 0 349500 -410.31719 -410.31719 1.2504248e-09 -3.8048861e-09 4.1959677e-09 3.3601928e-09 -410.31719 0 349501 -410.31719 -410.31719 -1.2106402e-08 -1.5865877e-08 -7.5041627e-09 -1.2949165e-08 -410.31719 0 Loop time of 1.01049 on 1 procs for 726 steps with 116 atoms 68.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.316267889 -410.317185536 -410.317185536 Force two-norm initial, final = 0.369904 1.89094e-11 Force max component initial, final = 0.335681 1.35753e-11 Final line search alpha, max atom move = 1 1.35753e-11 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85024 | 0.85024 | 0.85024 | 0.0 | 84.14 Neigh | 0.018472 | 0.018472 | 0.018472 | 0.0 | 1.83 Comm | 0.019561 | 0.019561 | 0.019561 | 0.0 | 1.94 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00069475 | 0.00069475 | 0.00069475 | 0.0 | 0.07 Other | | 0.1214 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 349501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349501 -410.25527 -410.25527 186.03996 -289.76248 168.11722 679.76513 -410.25527 0 349600 -410.25749 -410.25749 -2.8486561 3.7023364 0.58465298 -12.832958 -410.25749 0 349700 -410.25749 -410.25749 -1.7768022 -1.2807582 -2.2586558 -1.7909926 -410.25749 0 349800 -410.25749 -410.25749 -0.035795568 -0.05757521 0.075446924 -0.12525842 -410.25749 0 349900 -410.25749 -410.25749 -0.00037860628 0.0031904524 -0.0023110347 -0.0020152365 -410.25749 0 349956 -410.25749 -410.25749 -0.010478481 -0.014559695 -0.022986263 0.0061105149 -410.25749 0 Loop time of 0.70341 on 1 procs for 455 steps with 116 atoms 63.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.25526611 -410.257488362 -410.257488362 Force two-norm initial, final = 0.675045 2.38884e-05 Force max component initial, final = 0.581622 1.96684e-05 Final line search alpha, max atom move = 1 1.96684e-05 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5695 | 0.5695 | 0.5695 | 0.0 | 80.96 Neigh | 0.082944 | 0.082944 | 0.082944 | 0.0 | 11.79 Comm | 0.013127 | 0.013127 | 0.013127 | 0.0 | 1.87 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00043178 | 0.00043178 | 0.00043178 | 0.0 | 0.06 Other | | 0.03732 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 349956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349956 -410.19324 -410.19324 193.54282 -286.03972 161.33422 705.33396 -410.19324 0 350000 -410.19549 -410.19549 -8.4152767 -10.017887 -3.8638234 -11.364119 -410.19549 0 350100 -410.19558 -410.19558 1.4963327 1.4523558 1.6442219 1.3924204 -410.19558 0 350200 -410.19558 -410.19558 -0.52577936 -1.2568223 -0.52865074 0.20813497 -410.19558 0 350300 -410.19558 -410.19558 0.28474649 0.54835556 0.54781862 -0.24193471 -410.19558 0 350400 -410.19558 -410.19558 0.069426673 0.44991791 -0.16766825 -0.07396964 -410.19558 0 350500 -410.19558 -410.19558 -0.00036982907 -0.00052414366 6.9473403e-05 -0.00065481696 -410.19558 0 350600 -410.19558 -410.19558 -3.9283508e-05 -3.9533053e-05 -3.3811454e-05 -4.4506017e-05 -410.19558 0 350673 -410.19558 -410.19558 -5.0620942e-06 -4.8585074e-06 -4.8974917e-06 -5.4302834e-06 -410.19558 0 Loop time of 1.20928 on 1 procs for 717 steps with 116 atoms 57.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.193241054 -410.195577789 -410.195577789 Force two-norm initial, final = 0.693471 7.97062e-09 Force max component initial, final = 0.603593 4.64628e-09 Final line search alpha, max atom move = 1 4.64628e-09 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0421 | 1.0421 | 1.0421 | 0.0 | 86.17 Neigh | 0.032851 | 0.032851 | 0.032851 | 0.0 | 2.72 Comm | 0.034659 | 0.034659 | 0.034659 | 0.0 | 2.87 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00063467 | 0.00063467 | 0.00063467 | 0.0 | 0.05 Other | | 0.09892 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 350673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350673 -410.13434 -410.13434 189.91763 -259.91152 148.00061 681.6638 -410.13434 0 350700 -410.1363 -410.1363 -8.5081726 -31.15463 -0.36121968 5.9913322 -410.1363 0 350800 -410.13647 -410.13647 1.543505 -0.030462352 -1.9221954 6.5831726 -410.13647 0 350900 -410.13647 -410.13647 -0.35829832 -1.6612665 0.76319423 -0.17682273 -410.13647 0 351000 -410.13647 -410.13647 -0.033883825 -0.26438518 0.22934492 -0.066611218 -410.13647 0 351100 -410.13647 -410.13647 -0.0049346903 -0.0049246935 -0.0021028218 -0.0077765556 -410.13647 0 351200 -410.13647 -410.13647 0.005088712 -0.00035142366 0.01133759 0.0042799693 -410.13647 0 351300 -410.13647 -410.13647 -4.1966169e-05 -7.3568666e-05 -1.1910023e-05 -4.0419817e-05 -410.13647 0 351400 -410.13647 -410.13647 3.844802e-08 -1.2416729e-06 -1.599469e-06 2.9564859e-06 -410.13647 0 351500 -410.13647 -410.13647 -1.8943704e-08 -3.9336373e-08 6.2280182e-08 -7.977492e-08 -410.13647 0 351559 -410.13647 -410.13647 9.10783e-09 -4.3923366e-09 1.2882843e-08 1.8832984e-08 -410.13647 0 Loop time of 0.934419 on 1 procs for 886 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.134339597 -410.13647073 -410.13647073 Force two-norm initial, final = 0.663503 2.01812e-11 Force max component initial, final = 0.583435 1.61169e-11 Final line search alpha, max atom move = 1 1.61169e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78606 | 0.78606 | 0.78606 | 0.0 | 84.12 Neigh | 0.022635 | 0.022635 | 0.022635 | 0.0 | 2.42 Comm | 0.034243 | 0.034243 | 0.034243 | 0.0 | 3.66 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.02 Modify | 0.00082612 | 0.00082612 | 0.00082612 | 0.0 | 0.09 Other | | 0.09046 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 56 Dangerous builds = 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 : 351559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351559 -410.08268 -410.08268 197.13739 -167.54576 135.6576 623.30032 -410.08268 0 351600 -410.08439 -410.08439 44.558332 26.744016 65.697973 41.233008 -410.08439 0 351700 -410.08444 -410.08444 0.16589446 0.070072923 0.11848281 0.30912763 -410.08444 0 351800 -410.08444 -410.08444 -0.091599916 -0.66902631 -0.076849385 0.47107595 -410.08444 0 351900 -410.08444 -410.08444 -0.00020854098 0.00058497683 -0.0025810054 0.0013704057 -410.08444 0 352000 -410.08444 -410.08444 1.3002518e-07 -1.1119272e-06 -7.2185727e-07 2.22386e-06 -410.08444 0 352100 -410.08444 -410.08444 -2.0959032e-08 -2.5757016e-08 2.151221e-09 -3.9271301e-08 -410.08444 0 352198 -410.08444 -410.08444 -6.9588152e-10 -1.0987848e-09 -1.3687724e-09 3.7991267e-10 -410.08444 0 Loop time of 1.08906 on 1 procs for 639 steps with 116 atoms 56.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.08267602 -410.08444171 -410.08444171 Force two-norm initial, final = 0.589033 2.43331e-12 Force max component initial, final = 0.533571 1.17188e-12 Final line search alpha, max atom move = 1 1.17188e-12 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88245 | 0.88245 | 0.88245 | 0.0 | 81.03 Neigh | 0.048091 | 0.048091 | 0.048091 | 0.0 | 4.42 Comm | 0.027759 | 0.027759 | 0.027759 | 0.0 | 2.55 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00056028 | 0.00056028 | 0.00056028 | 0.0 | 0.05 Other | | 0.1301 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 352198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352198 -410.04142 -410.04142 145.88003 -166.53994 101.42622 502.7538 -410.04142 0 352200 -410.04151 -410.04151 7.7556974 50.68007 44.980847 -72.393825 -410.04151 0 352300 -410.04255 -410.04255 -0.90052561 -0.96911387 -1.5914141 -0.14104885 -410.04255 0 352400 -410.04256 -410.04256 0.41878565 1.3940325 0.76871815 -0.90639365 -410.04256 0 352475 -410.04256 -410.04256 0.10547972 0.12580726 0.063769361 0.12686252 -410.04256 0 Loop time of 0.283872 on 1 procs for 277 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.041419743 -410.04255576 -410.04255576 Force two-norm initial, final = 0.480814 0.000163733 Force max component initial, final = 0.430456 0.00010861 Final line search alpha, max atom move = 1 0.00010861 Iterations, force evaluations = 277 554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23106 | 0.23106 | 0.23106 | 0.0 | 81.40 Neigh | 0.021019 | 0.021019 | 0.021019 | 0.0 | 7.40 Comm | 0.0086427 | 0.0086427 | 0.0086427 | 0.0 | 3.04 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.08 Other | | 0.02285 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 352475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352475 -410.01061 -410.01061 102.40899 -128.19547 69.568938 365.85352 -410.01061 0 352500 -410.01116 -410.01116 19.066557 47.766713 48.580324 -39.147366 -410.01116 0 352600 -410.01121 -410.01121 -4.4181005 -4.3973002 -6.6190995 -2.237902 -410.01121 0 352700 -410.01121 -410.01121 -2.8650046 -3.4189907 -1.5334013 -3.6426219 -410.01121 0 352800 -410.01121 -410.01121 -1.1105226 -1.5684448 -1.2509087 -0.51221449 -410.01121 0 352900 -410.01121 -410.01121 0.23013459 0.28831883 0.33411243 0.067972514 -410.01121 0 353000 -410.01121 -410.01121 0.097677818 0.15242024 0.21137115 -0.070757935 -410.01121 0 353100 -410.01121 -410.01121 0.16938727 0.17413184 0.41556373 -0.081533775 -410.01121 0 353200 -410.01121 -410.01121 -0.005125953 -0.14479898 0.17239484 -0.042973718 -410.01121 0 353300 -410.01121 -410.01121 -3.1537405e-05 2.4320856e-05 -5.5012535e-05 -6.3920535e-05 -410.01121 0 353400 -410.01121 -410.01121 -1.3441506e-05 -1.0400712e-05 -1.6190804e-05 -1.3733002e-05 -410.01121 0 353500 -410.01121 -410.01121 -7.8312015e-08 -1.1633634e-07 -5.0377738e-08 -6.8221966e-08 -410.01121 0 353586 -410.01121 -410.01121 -1.956996e-09 -6.022336e-09 1.8295003e-09 -1.6781523e-09 -410.01121 0 Loop time of 1.40225 on 1 procs for 1111 steps with 116 atoms 75.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.010606738 -410.011209571 -410.011209571 Force two-norm initial, final = 0.350907 6.46121e-12 Force max component initial, final = 0.313284 5.15796e-12 Final line search alpha, max atom move = 1 5.15796e-12 Iterations, force evaluations = 1111 2222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1895 | 1.1895 | 1.1895 | 0.0 | 84.83 Neigh | 0.04771 | 0.04771 | 0.04771 | 0.0 | 3.40 Comm | 0.029211 | 0.029211 | 0.029211 | 0.0 | 2.08 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.02 Modify | 0.0010211 | 0.0010211 | 0.0010211 | 0.0 | 0.07 Other | | 0.1346 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 353586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353586 -409.99142 -409.99142 87.432787 -17.796982 42.794076 237.30127 -409.99142 0 353600 -409.99164 -409.99164 58.914652 104.23174 3.135309 69.376908 -409.99164 0 353700 -409.99168 -409.99168 0.12075729 0.23887539 0.076105994 0.047290478 -409.99168 0 353800 -409.99168 -409.99168 -0.077865631 -0.14260414 -0.053844941 -0.037147808 -409.99168 0 353864 -409.99168 -409.99168 0.00078652888 0.00016852703 -0.0037849423 0.0059760019 -409.99168 0 Loop time of 0.550963 on 1 procs for 278 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.991424003 -409.991675345 -409.991675345 Force two-norm initial, final = 0.216172 8.99712e-06 Force max component initial, final = 0.203223 5.11772e-06 Final line search alpha, max atom move = 1 5.11772e-06 Iterations, force evaluations = 278 556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45146 | 0.45146 | 0.45146 | 0.0 | 81.94 Neigh | 0.03914 | 0.03914 | 0.03914 | 0.0 | 7.10 Comm | 0.036859 | 0.036859 | 0.036859 | 0.0 | 6.69 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.01 Modify | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.05 Other | | 0.02318 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 353864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353864 -409.98538 -409.98538 41.187307 26.1782 13.983509 83.400212 -409.98538 0 353900 -409.98542 -409.98542 9.9191854 5.4478355 16.939064 7.3706569 -409.98542 0 354000 -409.98543 -409.98543 -1.0935242 -0.41563131 -2.5773279 -0.28761329 -409.98543 0 354100 -409.98543 -409.98543 -0.71503493 -0.4987504 -0.50312333 -1.1432311 -409.98543 0 354200 -409.98543 -409.98543 -0.16441695 -0.18405581 -0.22304574 -0.086149309 -409.98543 0 354300 -409.98543 -409.98543 -0.5443047 -0.60750433 -0.47051459 -0.55489519 -409.98543 0 354400 -409.98543 -409.98543 -0.067374298 -0.033968354 -0.053068602 -0.11508594 -409.98543 0 354433 -409.98543 -409.98543 0.01272355 -0.0060763758 0.014706696 0.029540329 -409.98543 0 Loop time of 1.07201 on 1 procs for 569 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.985383344 -409.985427138 -409.985427138 Force two-norm initial, final = 0.08 3.54089e-05 Force max component initial, final = 0.071429 2.53003e-05 Final line search alpha, max atom move = 1 2.53003e-05 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93964 | 0.93964 | 0.93964 | 0.0 | 87.65 Neigh | 0.0063751 | 0.0063751 | 0.0063751 | 0.0 | 0.59 Comm | 0.040654 | 0.040654 | 0.040654 | 0.0 | 3.79 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00053883 | 0.00053883 | 0.00053883 | 0.0 | 0.05 Other | | 0.08466 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 16 Dangerous builds = 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 : 354433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354433 -409.99221 -409.99221 -4.7274463 -11.283428 -1.9919775 -0.90693352 -409.99221 0 354500 -409.99223 -409.99223 0.25979237 -2.0736757 4.3221025 -1.4690497 -409.99223 0 354600 -409.99223 -409.99223 0.4605984 -1.286786 0.64771363 2.0208675 -409.99223 0 354700 -409.99223 -409.99223 0.15538107 -0.11266803 -0.042024097 0.62083533 -409.99223 0 354800 -409.99223 -409.99223 0.39687969 0.43488548 0.54356564 0.21218797 -409.99223 0 354900 -409.99223 -409.99223 -9.9672235e-05 -0.00010062505 -0.00014183099 -5.6560664e-05 -409.99223 0 355000 -409.99223 -409.99223 -1.5830525e-05 -5.5395074e-06 -1.6453767e-05 -2.5498299e-05 -409.99223 0 355100 -409.99223 -409.99223 -2.1414187e-07 -7.9424803e-08 -3.8602557e-07 -1.7697523e-07 -409.99223 0 355163 -409.99223 -409.99223 -5.4938911e-09 -6.2499873e-08 5.9513577e-08 -1.3495377e-08 -409.99223 0 Loop time of 1.04484 on 1 procs for 730 steps with 116 atoms 67.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.992205134 -409.992230303 -409.992230303 Force two-norm initial, final = 0.0253824 8.6484e-11 Force max component initial, final = 0.00966416 5.35309e-11 Final line search alpha, max atom move = 1 5.35309e-11 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91715 | 0.91715 | 0.91715 | 0.0 | 87.78 Neigh | 0.001936 | 0.001936 | 0.001936 | 0.0 | 0.19 Comm | 0.01914 | 0.01914 | 0.01914 | 0.0 | 1.83 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00070024 | 0.00070024 | 0.00070024 | 0.0 | 0.07 Other | | 0.1058 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 355163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355163 -410.01242 -410.01242 -33.15199 53.122099 -26.259056 -126.31901 -410.01242 0 355200 -410.01262 -410.01262 -1.9928561 -3.0322474 -2.9002629 -0.046058008 -410.01262 0 355300 -410.01263 -410.01263 -1.9610197 -2.6961408 -0.34455759 -2.8423606 -410.01263 0 355400 -410.01263 -410.01263 0.00035215202 0.47059666 -0.98036639 0.51082618 -410.01263 0 355500 -410.01263 -410.01263 0.15816591 0.19952585 0.054302797 0.22066907 -410.01263 0 355600 -410.01263 -410.01263 -0.0056940326 -0.00056132362 -0.010733256 -0.0057875179 -410.01263 0 355700 -410.01263 -410.01263 1.5262182e-05 1.601183e-05 1.2531387e-05 1.7243328e-05 -410.01263 0 355800 -410.01263 -410.01263 4.205166e-08 1.24791e-06 -9.7218715e-07 -1.4956792e-07 -410.01263 0 355853 -410.01263 -410.01263 3.4993635e-09 -3.3442464e-10 6.9244163e-09 3.9080989e-09 -410.01263 0 Loop time of 0.769069 on 1 procs for 690 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.012419461 -410.01262882 -410.01262882 Force two-norm initial, final = 0.13337 1.27649e-11 Force max component initial, final = 0.10819 5.93051e-12 Final line search alpha, max atom move = 1 5.93051e-12 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67776 | 0.67776 | 0.67776 | 0.0 | 88.13 Neigh | 0.013745 | 0.013745 | 0.013745 | 0.0 | 1.79 Comm | 0.018783 | 0.018783 | 0.018783 | 0.0 | 2.44 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00065017 | 0.00065017 | 0.00065017 | 0.0 | 0.08 Other | | 0.05795 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 355853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355853 -410.04401 -410.04401 -102.84845 131.83237 -70.739817 -369.63789 -410.04401 0 355900 -410.04463 -410.04463 1.8227598 -0.71282785 9.2583202 -3.0772128 -410.04463 0 356000 -410.04465 -410.04465 -0.067936115 0.33962444 0.65391868 -1.1973515 -410.04465 0 356100 -410.04465 -410.04465 0.0885745 0.12975997 0.09891985 0.037043684 -410.04465 0 356200 -410.04465 -410.04465 -0.00048661822 0.008343965 -0.0030465719 -0.0067572477 -410.04465 0 356300 -410.04465 -410.04465 -0.00011676075 -0.00011345994 -0.00012003959 -0.00011678271 -410.04465 0 356327 -410.04465 -410.04465 1.5617835e-07 3.0561266e-07 4.5214687e-07 -2.8922448e-07 -410.04465 0 Loop time of 0.950185 on 1 procs for 474 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.044008595 -410.044653456 -410.044653456 Force two-norm initial, final = 0.355143 3.83091e-09 Force max component initial, final = 0.316577 9.52209e-10 Final line search alpha, max atom move = 1 9.52209e-10 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75505 | 0.75505 | 0.75505 | 0.0 | 79.46 Neigh | 0.050314 | 0.050314 | 0.050314 | 0.0 | 5.30 Comm | 0.038326 | 0.038326 | 0.038326 | 0.0 | 4.03 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00046587 | 0.00046587 | 0.00046587 | 0.0 | 0.05 Other | | 0.1059 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 356327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356327 -410.08567 -410.08567 -145.14978 152.42027 -100.48895 -487.38065 -410.08567 0 356400 -410.08684 -410.08684 -9.801262 1.8983532 -3.1889701 -28.113169 -410.08684 0 356500 -410.08684 -410.08684 -0.35880122 -0.6962158 0.11338546 -0.49357331 -410.08684 0 356600 -410.08684 -410.08684 -0.25069974 -0.50932028 -0.13088869 -0.11189025 -410.08684 0 356700 -410.08684 -410.08684 0.021296074 0.0049749191 -0.00037782873 0.059291132 -410.08684 0 356800 -410.08684 -410.08684 4.0181647e-06 6.1039904e-06 5.0317757e-06 9.1872817e-07 -410.08684 0 356884 -410.08684 -410.08684 -2.1225057e-08 -5.4619169e-07 7.2105773e-07 -2.3854121e-07 -410.08684 0 Loop time of 0.965136 on 1 procs for 557 steps with 116 atoms 65.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.085673018 -410.086842936 -410.086842936 Force two-norm initial, final = 0.464449 8.04531e-10 Force max component initial, final = 0.417376 6.17427e-10 Final line search alpha, max atom move = 1 6.17427e-10 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74326 | 0.74326 | 0.74326 | 0.0 | 77.01 Neigh | 0.084186 | 0.084186 | 0.084186 | 0.0 | 8.72 Comm | 0.023748 | 0.023748 | 0.023748 | 0.0 | 2.46 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.01 Modify | 0.020654 | 0.020654 | 0.020654 | 0.0 | 2.14 Other | | 0.09318 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 356884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356884 -410.13698 -410.13698 -177.48943 171.7415 -124.2168 -579.99298 -410.13698 0 356900 -410.13845 -410.13845 -69.952932 -93.694594 85.076324 -201.24053 -410.13845 0 357000 -410.13866 -410.13866 -0.97034205 -2.8326351 -0.83236189 0.75397085 -410.13866 0 357100 -410.13866 -410.13866 0.32198604 0.15088496 -0.40092999 1.2160032 -410.13866 0 357200 -410.13866 -410.13866 -0.15244047 -0.2392607 -0.6256801 0.40761937 -410.13866 0 357300 -410.13866 -410.13866 -1.8732045e-05 -0.0014048634 -0.0016412538 0.0029899211 -410.13866 0 357400 -410.13866 -410.13866 5.1674769e-05 -0.00017878609 -0.00012420786 0.00045801826 -410.13866 0 357500 -410.13866 -410.13866 8.3890052e-06 1.2199581e-05 -1.3398717e-05 2.6366152e-05 -410.13866 0 357600 -410.13866 -410.13866 -1.1141601e-07 -1.2511752e-07 -5.6460098e-08 -1.5267042e-07 -410.13866 0 357700 -410.13866 -410.13866 5.081743e-09 1.07682e-08 4.8188847e-09 -3.4185552e-10 -410.13866 0 357761 -410.13866 -410.13866 -1.1593356e-08 -1.8684868e-08 -4.821527e-09 -1.1273672e-08 -410.13866 0 Loop time of 1.33175 on 1 procs for 877 steps with 116 atoms 72.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.136975852 -410.13865916 -410.13865916 Force two-norm initial, final = 0.551462 1.97741e-11 Force max component initial, final = 0.496614 1.59936e-11 Final line search alpha, max atom move = 1 1.59936e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1067 | 1.1067 | 1.1067 | 0.0 | 83.10 Neigh | 0.034508 | 0.034508 | 0.034508 | 0.0 | 2.59 Comm | 0.046743 | 0.046743 | 0.046743 | 0.0 | 3.51 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.00091481 | 0.00091481 | 0.00091481 | 0.0 | 0.07 Other | | 0.1427 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 68 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 357761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357761 -410.19465 -410.19465 -183.51902 236.30473 -134.58497 -652.27681 -410.19465 0 357800 -410.19678 -410.19678 -18.838265 -24.592338 -72.910106 40.98765 -410.19678 0 357900 -410.19691 -410.19691 0.60206109 0.73845623 0.54703302 0.52069402 -410.19691 0 358000 -410.19691 -410.19691 -0.035429932 -0.0058303527 -0.14835344 0.047894 -410.19691 0 358100 -410.19691 -410.19691 -0.16272851 -0.19647939 -0.054602789 -0.23710336 -410.19691 0 358200 -410.19691 -410.19691 0.0006905388 0.002990249 -0.00172672 0.00080808745 -410.19691 0 358300 -410.19691 -410.19691 9.1515065e-08 9.6076886e-08 7.5961949e-08 1.0250636e-07 -410.19691 0 358400 -410.19691 -410.19691 -1.7293279e-08 -1.6985189e-08 -2.309219e-09 -3.2585428e-08 -410.19691 0 358500 -410.19691 -410.19691 -2.6962973e-10 4.4073103e-11 -3.3808971e-10 -5.1487258e-10 -410.19691 0 358538 -410.19691 -410.19691 1.6982973e-09 5.6967313e-10 4.6949468e-09 -1.6972786e-10 -410.19691 0 Loop time of 1.01724 on 1 procs for 777 steps with 116 atoms 84.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.19465495 -410.196913724 -410.196913724 Force two-norm initial, final = 0.628998 4.31834e-12 Force max component initial, final = 0.558413 4.01879e-12 Final line search alpha, max atom move = 1 4.01879e-12 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88528 | 0.88528 | 0.88528 | 0.0 | 87.03 Neigh | 0.030419 | 0.030419 | 0.030419 | 0.0 | 2.99 Comm | 0.024654 | 0.024654 | 0.024654 | 0.0 | 2.42 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.02 Modify | 0.00086403 | 0.00086403 | 0.00086403 | 0.0 | 0.08 Other | | 0.07582 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 358538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358538 -410.25604 -410.25604 -188.19029 257.73266 -146.63387 -675.66965 -410.25604 0 358600 -410.25839 -410.25839 14.367414 -32.777707 42.777391 33.102559 -410.25839 0 358700 -410.25846 -410.25846 -0.66795888 -0.36349644 -0.8041852 -0.83619499 -410.25846 0 358800 -410.25846 -410.25846 -0.33045028 -0.49026282 -0.27204191 -0.2290461 -410.25846 0 358900 -410.25846 -410.25846 -0.079271112 -0.031409179 -0.22732734 0.020923186 -410.25846 0 359000 -410.25846 -410.25846 -0.00023981702 -0.00094575167 0.00025232683 -2.6026219e-05 -410.25846 0 359100 -410.25846 -410.25846 -1.4662761e-05 -5.8509401e-05 -8.4031904e-05 9.8553021e-05 -410.25846 0 359200 -410.25846 -410.25846 -2.3390797e-07 -1.5257101e-06 9.2464473e-07 -1.0065855e-07 -410.25846 0 359300 -410.25846 -410.25846 9.083114e-08 1.1330851e-07 1.6649251e-08 1.4253565e-07 -410.25846 0 359317 -410.25846 -410.25846 -3.1751917e-09 -8.828222e-09 -2.6449682e-09 1.9476149e-09 -410.25846 0 Loop time of 1.73131 on 1 procs for 779 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.256037255 -410.258463653 -410.258463653 Force two-norm initial, final = 0.656585 1.33243e-11 Force max component initial, final = 0.578323 7.55293e-12 Final line search alpha, max atom move = 1 7.55293e-12 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4232 | 1.4232 | 1.4232 | 0.0 | 82.20 Neigh | 0.074548 | 0.074548 | 0.074548 | 0.0 | 4.31 Comm | 0.040028 | 0.040028 | 0.040028 | 0.0 | 2.31 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.00085235 | 0.00085235 | 0.00085235 | 0.0 | 0.05 Other | | 0.1925 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 85 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 359317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359317 -410.31599 -410.31599 -170.9397 268.65907 -154.52765 -626.95053 -410.31599 0 359400 -410.31801 -410.31801 22.837008 24.970783 25.004602 18.53564 -410.31801 0 359500 -410.31803 -410.31803 -0.30860467 -0.66054708 0.15786269 -0.42312962 -410.31803 0 359600 -410.31803 -410.31803 -0.27630722 0.11056925 -0.3395675 -0.5999234 -410.31803 0 359700 -410.31803 -410.31803 0.074014788 0.09600905 0.12085111 0.0051842065 -410.31803 0 359800 -410.31803 -410.31803 0.00029703319 -0.00064004964 0.00073680553 0.00079434369 -410.31803 0 359900 -410.31803 -410.31803 1.4866473e-06 1.2974994e-06 9.0012443e-07 2.2623182e-06 -410.31803 0 360000 -410.31803 -410.31803 1.189762e-07 2.812937e-07 3.1892563e-08 4.3742327e-08 -410.31803 0 360030 -410.31803 -410.31803 1.9595231e-08 5.3845273e-09 -5.168606e-09 5.8569771e-08 -410.31803 0 Loop time of 1.42475 on 1 procs for 713 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.315986938 -410.318025366 -410.318025366 Force two-norm initial, final = 0.622874 5.11665e-11 Force max component initial, final = 0.536516 5.01294e-11 Final line search alpha, max atom move = 1 5.01294e-11 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2496 | 1.2496 | 1.2496 | 0.0 | 87.71 Neigh | 0.020109 | 0.020109 | 0.020109 | 0.0 | 1.41 Comm | 0.052186 | 0.052186 | 0.052186 | 0.0 | 3.66 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00069356 | 0.00069356 | 0.00069356 | 0.0 | 0.05 Other | | 0.102 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 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 : 360030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360030 -410.36685 -410.36685 -148.0275 250.19798 -155.78155 -538.49893 -410.36685 0 360100 -410.36836 -410.36836 12.9193 9.4637127 14.263673 15.030514 -410.36836 0 360200 -410.36838 -410.36838 -0.038246121 -0.13146752 -0.27026974 0.2869989 -410.36838 0 360300 -410.36838 -410.36838 -0.0075666876 -0.002131617 -0.0086785531 -0.011889893 -410.36838 0 360400 -410.36838 -410.36838 4.730062e-06 -0.00028874644 0.00029302585 9.9107702e-06 -410.36838 0 360500 -410.36838 -410.36838 -2.076804e-08 -5.3620835e-08 -9.8112391e-09 1.1279531e-09 -410.36838 0 360600 -410.36838 -410.36838 -1.4569249e-09 5.8128083e-10 -2.0946241e-09 -2.8574315e-09 -410.36838 0 360640 -410.36838 -410.36838 -5.5486684e-10 2.6252006e-09 -6.5140755e-09 2.2242743e-09 -410.36838 0 Loop time of 0.682258 on 1 procs for 610 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.366851246 -410.368379352 -410.368379352 Force two-norm initial, final = 0.545919 6.42335e-12 Force max component initial, final = 0.460754 5.57359e-12 Final line search alpha, max atom move = 1 5.57359e-12 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59695 | 0.59695 | 0.59695 | 0.0 | 87.50 Neigh | 0.016131 | 0.016131 | 0.016131 | 0.0 | 2.36 Comm | 0.016993 | 0.016993 | 0.016993 | 0.0 | 2.49 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00059414 | 0.00059414 | 0.00059414 | 0.0 | 0.09 Other | | 0.05146 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 360640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360640 -410.40215 -410.40215 -103.53309 211.12978 -145.95967 -375.76936 -410.40215 0 360700 -410.40291 -410.40291 -6.8966337 -9.0215236 -12.079468 0.4110902 -410.40291 0 360800 -410.40294 -410.40294 -0.51220622 -1.2781105 3.6203091 -3.8788173 -410.40294 0 360900 -410.40294 -410.40294 0.50516822 -0.8408959 2.9031146 -0.54671404 -410.40294 0 361000 -410.40294 -410.40294 0.48018536 0.37983892 0.23637407 0.82434308 -410.40294 0 361100 -410.40294 -410.40294 -0.0027420493 -0.070065598 0.012806794 0.049032656 -410.40294 0 361200 -410.40294 -410.40294 -0.00042419986 0.0017941149 -0.0015488157 -0.0015178988 -410.40294 0 361300 -410.40294 -410.40294 1.6134932e-05 1.0080684e-05 9.8329053e-06 2.8491206e-05 -410.40294 0 361332 -410.40294 -410.40294 2.9079075e-05 1.0426633e-05 3.6965059e-05 3.9845532e-05 -410.40294 0 Loop time of 0.75113 on 1 procs for 692 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.402153507 -410.402937202 -410.402937202 Force two-norm initial, final = 0.403437 4.76497e-08 Force max component initial, final = 0.321478 3.40922e-08 Final line search alpha, max atom move = 1 3.40922e-08 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64384 | 0.64384 | 0.64384 | 0.0 | 85.72 Neigh | 0.025357 | 0.025357 | 0.025357 | 0.0 | 3.38 Comm | 0.020222 | 0.020222 | 0.020222 | 0.0 | 2.69 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.0007205 | 0.0007205 | 0.0007205 | 0.0 | 0.10 Other | | 0.06085 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 361332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361332 -410.41652 -410.41652 47.893933 206.98785 -34.138837 -29.16722 -410.41652 0 361400 -410.41666 -410.41666 -1.0642788 -1.1595053 -1.7291124 -0.30421869 -410.41666 0 361500 -410.41667 -410.41667 -1.0966847 -4.6479924 -0.65052282 2.0084611 -410.41667 0 361600 -410.41667 -410.41667 -0.12546211 1.1300675 -1.0092993 -0.49715456 -410.41667 0 361700 -410.41667 -410.41667 0.39822172 0.46706581 -2.9140868 3.6416861 -410.41667 0 361800 -410.41667 -410.41667 0.18353914 0.12071203 0.23633678 0.1935686 -410.41667 0 361900 -410.41667 -410.41667 -8.7138581e-05 -0.0025358696 0.0062880395 -0.0040135856 -410.41667 0 362000 -410.41667 -410.41667 1.3816629e-05 2.3826827e-05 2.4690648e-05 -7.0675873e-06 -410.41667 0 362100 -410.41667 -410.41667 -5.218626e-08 5.3927863e-07 1.1213149e-06 -1.8171523e-06 -410.41667 0 362200 -410.41667 -410.41667 -3.2634943e-09 3.6672896e-09 -2.604452e-08 1.2586747e-08 -410.41667 0 362300 -410.41667 -410.41667 -4.6975793e-09 -3.4273197e-09 -5.5950426e-09 -5.0703755e-09 -410.41667 0 362315 -410.41667 -410.41667 1.0176105e-09 1.3539239e-09 1.8382824e-10 1.5150793e-09 -410.41667 0 Loop time of 1.8872 on 1 procs for 983 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.416518776 -410.416671677 -410.416671677 Force two-norm initial, final = 0.1863 2.02423e-12 Force max component initial, final = 0.177067 1.29615e-12 Final line search alpha, max atom move = 1 1.29615e-12 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5778 | 1.5778 | 1.5778 | 0.0 | 83.61 Neigh | 0.012633 | 0.012633 | 0.012633 | 0.0 | 0.67 Comm | 0.061933 | 0.061933 | 0.061933 | 0.0 | 3.28 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.01 Modify | 0.0009768 | 0.0009768 | 0.0009768 | 0.0 | 0.05 Other | | 0.2336 | | | 12.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 362315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362315 -410.40789 -410.40789 75.871945 124.40337 -14.3465 117.55896 -410.40789 0 362400 -410.40801 -410.40801 1.8106009 1.6366013 2.2689379 1.5262634 -410.40801 0 362500 -410.40801 -410.40801 1.3246697 1.2308975 2.0933695 0.64974191 -410.40801 0 362600 -410.40801 -410.40801 0.19041206 0.019807538 -0.050589051 0.60201768 -410.40801 0 362700 -410.40801 -410.40801 -0.60717611 -0.27160383 -0.82222225 -0.72770225 -410.40801 0 362800 -410.40801 -410.40801 1.0524009e-05 5.2664088e-05 -3.5645153e-06 -1.7527545e-05 -410.40801 0 362888 -410.40801 -410.40801 1.085131e-06 -1.4137051e-06 7.8878019e-07 3.8803178e-06 -410.40801 0 Loop time of 1.10271 on 1 procs for 573 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.407891688 -410.408011767 -410.408011767 Force two-norm initial, final = 0.152191 4.42552e-09 Force max component initial, final = 0.106423 3.31956e-09 Final line search alpha, max atom move = 1 3.31956e-09 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93518 | 0.93518 | 0.93518 | 0.0 | 84.81 Neigh | 0.029774 | 0.029774 | 0.029774 | 0.0 | 2.70 Comm | 0.015088 | 0.015088 | 0.015088 | 0.0 | 1.37 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00053716 | 0.00053716 | 0.00053716 | 0.0 | 0.05 Other | | 0.122 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 362888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362888 -410.37517 -410.37517 51.931141 -31.531825 -71.531185 258.85643 -410.37517 0 362900 -410.37566 -410.37566 -8.6909903 -13.906585 -13.155653 0.98926711 -410.37566 0 363000 -410.37575 -410.37575 -4.188605 -4.9394581 -5.4989704 -2.1273867 -410.37575 0 363100 -410.37576 -410.37576 -1.0853755 -0.32968867 -1.9838632 -0.9425745 -410.37576 0 363200 -410.37576 -410.37576 -0.5717223 -1.7260275 -0.14088438 0.15174496 -410.37576 0 363300 -410.37576 -410.37576 -0.5143737 0.37903342 -1.059734 -0.86242051 -410.37576 0 363400 -410.37576 -410.37576 -0.0016278288 0.065003326 -0.082983074 0.013096261 -410.37576 0 363500 -410.37576 -410.37576 -0.0038358335 0.01507356 -0.0006558231 -0.025925237 -410.37576 0 363580 -410.37576 -410.37576 -0.0061955908 0.012370715 -0.022245419 -0.0087120683 -410.37576 0 Loop time of 1.30063 on 1 procs for 692 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.37517312 -410.375757392 -410.375757392 Force two-norm initial, final = 0.251725 2.8514e-05 Force max component initial, final = 0.221456 1.9033e-05 Final line search alpha, max atom move = 1 1.9033e-05 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0881 | 1.0881 | 1.0881 | 0.0 | 83.66 Neigh | 0.026815 | 0.026815 | 0.026815 | 0.0 | 2.06 Comm | 0.061899 | 0.061899 | 0.061899 | 0.0 | 4.76 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00071526 | 0.00071526 | 0.00071526 | 0.0 | 0.05 Other | | 0.123 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 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 : 363580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363580 -410.32053 -410.32053 157.38545 -94.297706 -18.755549 585.20962 -410.32053 0 363600 -410.32211 -410.32211 59.051696 95.17166 -77.179767 159.1632 -410.32211 0 363700 -410.32229 -410.32229 -1.1143839 -2.2341005 -1.0849007 -0.02415053 -410.32229 0 363800 -410.32229 -410.32229 -0.30221227 -0.69040555 -0.26078474 0.044553481 -410.32229 0 363900 -410.32229 -410.32229 -0.13376263 -0.22747371 -0.43569943 0.26188525 -410.32229 0 364000 -410.32229 -410.32229 -0.41028119 -0.30560258 -0.88726453 -0.037976444 -410.32229 0 364100 -410.32229 -410.32229 -0.047784066 -0.06963433 -0.044136603 -0.029581264 -410.32229 0 364200 -410.32229 -410.32229 -0.0061799957 -0.0065502814 -0.0049473836 -0.0070423222 -410.32229 0 364300 -410.32229 -410.32229 -0.00044346942 0.0044512321 -0.00165327 -0.0041283704 -410.32229 0 364400 -410.32229 -410.32229 2.1965282e-06 1.9141457e-06 2.6152126e-06 2.0602262e-06 -410.32229 0 364463 -410.32229 -410.32229 -5.0091951e-09 -2.0137148e-08 2.6922269e-08 -2.1812706e-08 -410.32229 0 Loop time of 1.70275 on 1 procs for 883 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.32053245 -410.322293138 -410.322293138 Force two-norm initial, final = 0.534835 3.93469e-11 Force max component initial, final = 0.500683 2.30367e-11 Final line search alpha, max atom move = 1 2.30367e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4251 | 1.4251 | 1.4251 | 0.0 | 83.70 Neigh | 0.032517 | 0.032517 | 0.032517 | 0.0 | 1.91 Comm | 0.11765 | 0.11765 | 0.11765 | 0.0 | 6.91 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.01 Modify | 0.013008 | 0.013008 | 0.013008 | 0.0 | 0.76 Other | | 0.1143 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 46 Dangerous builds = 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 : 364463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364463 -410.24988 -410.24988 216.75182 -157.9907 19.266768 788.97938 -410.24988 0 364500 -410.25275 -410.25275 -22.721512 -20.348625 -59.378565 11.562655 -410.25275 0 364600 -410.25288 -410.25288 -3.8901849 -4.3080431 -0.67718502 -6.6853265 -410.25288 0 364700 -410.25288 -410.25288 -0.95159647 -0.47963889 -0.9118694 -1.4632811 -410.25288 0 364800 -410.25288 -410.25288 1.7043731 3.3331895 0.89750185 0.882428 -410.25288 0 364900 -410.25288 -410.25288 -0.039159056 -0.024619907 -0.098126046 0.0052687845 -410.25288 0 365000 -410.25288 -410.25288 -6.7308659e-05 -0.0003012143 4.3288763e-05 5.5999562e-05 -410.25288 0 365088 -410.25288 -410.25288 -3.4530753e-06 -8.0489457e-06 1.6555222e-05 -1.8865502e-05 -410.25288 0 Loop time of 0.963952 on 1 procs for 625 steps with 116 atoms 65.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.24987819 -410.252877519 -410.252877519 Force two-norm initial, final = 0.723197 3.49622e-08 Force max component initial, final = 0.675108 1.61397e-08 Final line search alpha, max atom move = 1 1.61397e-08 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82103 | 0.82103 | 0.82103 | 0.0 | 85.17 Neigh | 0.059218 | 0.059218 | 0.059218 | 0.0 | 6.14 Comm | 0.030441 | 0.030441 | 0.030441 | 0.0 | 3.16 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.01 Modify | 0.00058913 | 0.00058913 | 0.00058913 | 0.0 | 0.06 Other | | 0.05254 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 62 Dangerous builds = 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 : 365088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365088 -410.17044 -410.17044 228.81269 -225.99842 17.224977 895.2115 -410.17044 0 365100 -410.17358 -410.17358 -2.0640385 5.121671 -21.793324 10.479537 -410.17358 0 365200 -410.17421 -410.17421 -7.4638411 -10.186861 3.8146722 -16.019335 -410.17421 0 365300 -410.17422 -410.17422 -0.62142536 -0.44805993 -0.3059453 -1.1102708 -410.17422 0 365400 -410.17422 -410.17422 -0.54186274 -0.6642299 -0.20263852 -0.7587198 -410.17422 0 365500 -410.17422 -410.17422 -0.095348972 -0.076383838 -0.13389815 -0.075764925 -410.17422 0 365600 -410.17422 -410.17422 0.030186703 0.026969698 0.035690115 0.027900296 -410.17422 0 365700 -410.17422 -410.17422 3.1984146e-05 -0.0002887822 0.00036015249 2.4582141e-05 -410.17422 0 365800 -410.17422 -410.17422 -1.7785818e-06 -1.9044419e-06 -1.1967133e-06 -2.2345904e-06 -410.17422 0 365900 -410.17422 -410.17422 2.0671248e-08 4.1548669e-08 4.4750697e-08 -2.4285621e-08 -410.17422 0 366000 -410.17422 -410.17422 7.8405232e-09 1.1283673e-08 6.3066335e-09 5.9312628e-09 -410.17422 0 366094 -410.17422 -410.17422 -9.5188887e-10 -1.3816713e-09 -2.0799281e-09 6.0593283e-10 -410.17422 0 Loop time of 2.22914 on 1 procs for 1006 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.170443327 -410.174221056 -410.174221056 Force two-norm initial, final = 0.82795 2.5499e-12 Force max component initial, final = 0.766146 1.78036e-12 Final line search alpha, max atom move = 1 1.78036e-12 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8786 | 1.8786 | 1.8786 | 0.0 | 84.27 Neigh | 0.056907 | 0.056907 | 0.056907 | 0.0 | 2.55 Comm | 0.068478 | 0.068478 | 0.068478 | 0.0 | 3.07 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.001076 | 0.001076 | 0.001076 | 0.0 | 0.05 Other | | 0.2239 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 366094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366094 -410.08939 -410.08939 224.63323 -268.00471 8.6693788 933.23502 -410.08939 0 366100 -410.0922 -410.0922 52.749496 178.95851 45.282446 -65.992474 -410.0922 0 366200 -410.09331 -410.09331 -1.0328782 -0.060500594 4.0088072 -7.0469411 -410.09331 0 366300 -410.09332 -410.09332 -0.73553153 -1.3886991 -1.2219059 0.40401044 -410.09332 0 366400 -410.09332 -410.09332 -0.52786026 -1.2451627 -0.23063161 -0.10778652 -410.09332 0 366500 -410.09332 -410.09332 -0.19093165 -0.22063101 -0.10943389 -0.24273004 -410.09332 0 366600 -410.09332 -410.09332 0.00041193496 -1.0729292e-05 0.0011318459 0.0001146883 -410.09332 0 366700 -410.09332 -410.09332 -6.3391731e-06 -3.029316e-06 -1.5577163e-05 -4.1104009e-07 -410.09332 0 366745 -410.09332 -410.09332 -1.1273495e-06 -9.3903266e-06 1.576512e-06 4.4317659e-06 -410.09332 0 Loop time of 1.19694 on 1 procs for 651 steps with 116 atoms 61.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.089385665 -410.09331751 -410.09331751 Force two-norm initial, final = 0.869056 1.02147e-08 Force max component initial, final = 0.798856 8.04186e-09 Final line search alpha, max atom move = 1 8.04186e-09 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98735 | 0.98735 | 0.98735 | 0.0 | 82.49 Neigh | 0.037463 | 0.037463 | 0.037463 | 0.0 | 3.13 Comm | 0.076873 | 0.076873 | 0.076873 | 0.0 | 6.42 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00069189 | 0.00069189 | 0.00069189 | 0.0 | 0.06 Other | | 0.09444 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 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 : 366745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366745 -410.0112 -410.0112 259.69461 -231.39552 65.043785 945.43556 -410.0112 0 366800 -410.01506 -410.01506 -12.223198 -11.841141 -5.8977612 -18.930691 -410.01506 0 366900 -410.01512 -410.01512 0.39299356 -0.19035666 0.4789575 0.89037984 -410.01512 0 367000 -410.01512 -410.01512 -0.005936529 -0.020749058 -0.021991397 0.024930868 -410.01512 0 367093 -410.01512 -410.01512 0.0011689807 -0.0011179001 -0.00097540744 0.0056002496 -410.01512 0 Loop time of 0.823955 on 1 procs for 348 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.011195567 -410.015122679 -410.015122679 Force two-norm initial, final = 0.872975 9.77985e-06 Force max component initial, final = 0.809465 4.79402e-06 Final line search alpha, max atom move = 1 4.79402e-06 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67863 | 0.67863 | 0.67863 | 0.0 | 82.36 Neigh | 0.066335 | 0.066335 | 0.066335 | 0.0 | 8.05 Comm | 0.012801 | 0.012801 | 0.012801 | 0.0 | 1.55 Output | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.01 Modify | 0.00040936 | 0.00040936 | 0.00040936 | 0.0 | 0.05 Other | | 0.06572 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 68 Dangerous builds = 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 : 367093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367093 -409.94034 -409.94034 265.00956 -172.96442 75.362521 892.63057 -409.94034 0 367100 -409.94277 -409.94277 14.897638 -22.09482 -14.150995 80.938729 -409.94277 0 367200 -409.94379 -409.94379 0.49390977 -4.4100914 14.560256 -8.6684354 -409.94379 0 367300 -409.94382 -409.94382 0.00093637031 -0.92255852 -0.83253501 1.7579026 -409.94382 0 367400 -409.94382 -409.94382 -0.10868056 -0.34902447 -0.10567369 0.12865648 -409.94382 0 367500 -409.94382 -409.94382 -0.026635755 -0.18292987 -0.08536212 0.18838473 -409.94382 0 367600 -409.94382 -409.94382 -0.0028352742 -0.00052373581 0.00038317522 -0.008365262 -409.94382 0 367700 -409.94382 -409.94382 0.0088955592 0.0084358094 0.0086367425 0.0096141258 -409.94382 0 367800 -409.94382 -409.94382 0.002517627 0.004368231 0.003207394 -2.2744094e-05 -409.94382 0 367900 -409.94382 -409.94382 -1.3563644e-05 -1.3135294e-05 -1.3819844e-05 -1.3735796e-05 -409.94382 0 368000 -409.94382 -409.94382 -3.6622804e-10 2.3509006e-09 -4.1133542e-09 6.6376942e-10 -409.94382 0 368023 -409.94382 -409.94382 2.9713966e-09 6.896788e-10 -1.1579253e-08 1.9803764e-08 -409.94382 0 Loop time of 1.70654 on 1 procs for 930 steps with 116 atoms 59.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.940342686 -409.943818459 -409.943818459 Force two-norm initial, final = 0.816491 2.05947e-11 Force max component initial, final = 0.764435 1.69577e-11 Final line search alpha, max atom move = 1 1.69577e-11 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.428 | 1.428 | 1.428 | 0.0 | 83.68 Neigh | 0.073704 | 0.073704 | 0.073704 | 0.0 | 4.32 Comm | 0.066081 | 0.066081 | 0.066081 | 0.0 | 3.87 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.0010204 | 0.0010204 | 0.0010204 | 0.0 | 0.06 Other | | 0.1375 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 368023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368023 -409.88002 -409.88002 210.58361 -188.29931 57.564592 762.48554 -409.88002 0 368100 -409.88262 -409.88262 33.742552 39.955452 5.3101866 55.962016 -409.88262 0 368200 -409.88268 -409.88268 -0.742198 -1.5798838 2.1976934 -2.8444036 -409.88268 0 368300 -409.88268 -409.88268 0.27266347 0.22718517 0.23488959 0.35591565 -409.88268 0 368400 -409.88268 -409.88268 0.0022643343 0.017998963 0.01535317 -0.02655913 -409.88268 0 368500 -409.88268 -409.88268 0.00011153377 0.00024973311 0.00031081779 -0.00022594957 -409.88268 0 368600 -409.88268 -409.88268 -7.0091547e-08 1.4377588e-06 -1.1332527e-06 -5.1478074e-07 -409.88268 0 368700 -409.88268 -409.88268 -1.8426739e-09 -5.7856193e-09 -4.851025e-09 5.1086226e-09 -409.88268 0 368714 -409.88268 -409.88268 -8.1810179e-09 -2.2436852e-09 -6.0552879e-09 -1.6244081e-08 -409.88268 0 Loop time of 1.07105 on 1 procs for 691 steps with 116 atoms 72.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.88002007 -409.882677919 -409.882677919 Force two-norm initial, final = 0.704144 1.72229e-11 Force max component initial, final = 0.653147 1.39131e-11 Final line search alpha, max atom move = 1 1.39131e-11 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91924 | 0.91924 | 0.91924 | 0.0 | 85.83 Neigh | 0.028085 | 0.028085 | 0.028085 | 0.0 | 2.62 Comm | 0.036077 | 0.036077 | 0.036077 | 0.0 | 3.37 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.01 Modify | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.07 Other | | 0.08675 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 57 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 368714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368714 -409.83096 -409.83096 181.69287 -159.4507 52.195058 652.33425 -409.83096 0 368800 -409.83288 -409.83288 -19.019804 -8.7301106 -42.273832 -6.0554692 -409.83288 0 368900 -409.83289 -409.83289 0.51997599 -1.3541248 0.92514952 1.9889033 -409.83289 0 369000 -409.83289 -409.83289 0.37444476 -0.98492872 0.80891466 1.2993483 -409.83289 0 369100 -409.83289 -409.83289 0.061636704 -0.13678536 -0.52626265 0.84795812 -409.83289 0 369200 -409.83289 -409.83289 0.068564786 -0.013647226 -0.055886814 0.2752284 -409.83289 0 369300 -409.83289 -409.83289 0.27256827 0.24035739 0.29086939 0.28647802 -409.83289 0 369400 -409.83289 -409.83289 0.015578444 0.025860069 0.01498305 0.0058922113 -409.83289 0 369500 -409.83289 -409.83289 -0.0002930553 -0.0013060962 -0.0010086592 0.0014355895 -409.83289 0 369600 -409.83289 -409.83289 -4.0350879e-05 -5.1310545e-05 -3.425864e-05 -3.5483452e-05 -409.83289 0 369688 -409.83289 -409.83289 -1.1606884e-06 -1.2684569e-06 -1.1655829e-06 -1.0480255e-06 -409.83289 0 Loop time of 1.71448 on 1 procs for 974 steps with 116 atoms 61.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.830955871 -409.832892005 -409.832892005 Force two-norm initial, final = 0.600469 1.73628e-09 Force max component initial, final = 0.558922 1.08719e-09 Final line search alpha, max atom move = 1 1.08719e-09 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4274 | 1.4274 | 1.4274 | 0.0 | 83.26 Neigh | 0.041952 | 0.041952 | 0.041952 | 0.0 | 2.45 Comm | 0.074089 | 0.074089 | 0.074089 | 0.0 | 4.32 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.01 Modify | 0.0009973 | 0.0009973 | 0.0009973 | 0.0 | 0.06 Other | | 0.1698 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 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 : 369688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369688 -409.79429 -409.79429 130.56763 -119.05646 35.820291 474.93905 -409.79429 0 369700 -409.7951 -409.7951 -9.3222229 -17.691315 -7.0006772 -3.2746768 -409.7951 0 369800 -409.79527 -409.79527 1.4450971 -1.6597481 5.1771669 0.81787257 -409.79527 0 369900 -409.79527 -409.79527 1.6151054 1.866952 0.012826789 2.9655373 -409.79527 0 370000 -409.79527 -409.79527 0.37143984 0.46546399 0.19173239 0.45712313 -409.79527 0 370100 -409.79527 -409.79527 -0.006347754 -0.052103775 -0.041467602 0.074528115 -409.79527 0 370200 -409.79527 -409.79527 0.00018449882 0.000950394 -0.00010028147 -0.00029661608 -409.79527 0 370300 -409.79527 -409.79527 -1.6655438e-06 -3.4145765e-05 8.0916035e-05 -5.1766901e-05 -409.79527 0 370324 -409.79527 -409.79527 3.7437919e-05 2.7124086e-05 4.954468e-05 3.564499e-05 -409.79527 0 Loop time of 1.30488 on 1 procs for 636 steps with 116 atoms 54.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.794286086 -409.795269419 -409.795269419 Force two-norm initial, final = 0.438327 5.74483e-08 Force max component initial, final = 0.407016 4.24639e-08 Final line search alpha, max atom move = 1 4.24639e-08 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1483 | 1.1483 | 1.1483 | 0.0 | 88.00 Neigh | 0.022677 | 0.022677 | 0.022677 | 0.0 | 1.74 Comm | 0.031842 | 0.031842 | 0.031842 | 0.0 | 2.44 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.01 Modify | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 0.06 Other | | 0.1012 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 370324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370324 -409.76943 -409.76943 86.499845 -73.103654 22.627669 309.97552 -409.76943 0 370400 -409.76985 -409.76985 -11.361858 -2.1461451 -24.377074 -7.5623545 -409.76985 0 370500 -409.76986 -409.76986 0.30581775 0.25868043 0.95312096 -0.29434814 -409.76986 0 370600 -409.76986 -409.76986 0.22069751 0.069157065 0.34732433 0.24561112 -409.76986 0 370700 -409.76986 -409.76986 0.0030604125 -0.0017762003 0.011656667 -0.00069922946 -409.76986 0 370800 -409.76986 -409.76986 0.00070455119 0.00042040278 0.00091515068 0.00077810011 -409.76986 0 370900 -409.76986 -409.76986 1.5515769e-07 2.5969105e-07 3.4701884e-07 -1.4123682e-07 -409.76986 0 370989 -409.76986 -409.76986 -1.1419126e-08 -3.3065055e-09 -9.8064712e-09 -2.1144402e-08 -409.76986 0 Loop time of 1.08792 on 1 procs for 665 steps with 116 atoms 65.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.769427163 -409.769857667 -409.769857667 Force two-norm initial, final = 0.285537 2.04489e-11 Force max component initial, final = 0.265681 1.81222e-11 Final line search alpha, max atom move = 1 1.81222e-11 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94887 | 0.94887 | 0.94887 | 0.0 | 87.22 Neigh | 0.020767 | 0.020767 | 0.020767 | 0.0 | 1.91 Comm | 0.020591 | 0.020591 | 0.020591 | 0.0 | 1.89 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00072861 | 0.00072861 | 0.00072861 | 0.0 | 0.07 Other | | 0.09685 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 40 Dangerous builds = 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 : 370989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370989 -409.7577 -409.7577 86.418209 73.08925 10.729662 175.43571 -409.7577 0 371000 -409.75782 -409.75782 -7.0097986 -5.089357 8.2132414 -24.15328 -409.75782 0 371100 -409.75785 -409.75785 0.21084846 -0.20086074 0.31756044 0.51584567 -409.75785 0 371200 -409.75785 -409.75785 -0.6012138 -0.79856567 -0.687072 -0.31800374 -409.75785 0 371300 -409.75785 -409.75785 -0.049938224 0.12806165 0.028773587 -0.30664991 -409.75785 0 371400 -409.75785 -409.75785 -0.051002685 -0.35941752 -0.024537756 0.23094722 -409.75785 0 371500 -409.75785 -409.75785 8.0588313e-05 9.9617677e-05 -0.00018266433 0.0003248116 -409.75785 0 371600 -409.75785 -409.75785 -9.4357801e-07 8.1489516e-06 -5.7928631e-06 -5.1868225e-06 -409.75785 0 371700 -409.75785 -409.75785 4.0548503e-09 1.0085123e-08 3.7464222e-09 -1.6669942e-09 -409.75785 0 371800 -409.75785 -409.75785 3.4852261e-09 1.4236279e-08 3.5834682e-08 -3.9615283e-08 -409.75785 0 371900 -409.75785 -409.75785 -1.8517953e-11 -1.1238765e-09 -2.6654035e-10 1.334863e-09 -409.75785 0 371916 -409.75785 -409.75785 7.8745787e-10 1.5820314e-09 2.3520452e-09 -1.5717029e-09 -409.75785 0 Loop time of 1.90637 on 1 procs for 927 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.757698971 -409.75784804 -409.75784804 Force two-norm initial, final = 0.169951 3.06067e-12 Force max component initial, final = 0.15038 2.01633e-12 Final line search alpha, max atom move = 1 2.01633e-12 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5653 | 1.5653 | 1.5653 | 0.0 | 82.11 Neigh | 0.049135 | 0.049135 | 0.049135 | 0.0 | 2.58 Comm | 0.050278 | 0.050278 | 0.050278 | 0.0 | 2.64 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.0009737 | 0.0009737 | 0.0009737 | 0.0 | 0.05 Other | | 0.2405 | | | 12.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 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 : 371916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371916 -409.75911 -409.75911 -9.3470129 -5.2380683 -3.0704841 -19.732486 -409.75911 0 372000 -409.75912 -409.75912 -1.7290537 -2.6591559 -1.3387971 -1.189208 -409.75912 0 372100 -409.75912 -409.75912 -0.418571 -0.19170695 -0.56062872 -0.50337734 -409.75912 0 372200 -409.75912 -409.75912 -0.11712682 0.032928298 -0.28497229 -0.099336461 -409.75912 0 372300 -409.75912 -409.75912 0.023541032 -0.20810807 0.048472752 0.23025842 -409.75912 0 372400 -409.75912 -409.75912 -0.040231633 -0.039362175 -0.041051834 -0.040280889 -409.75912 0 372500 -409.75912 -409.75912 -5.6902491e-05 -5.2597884e-05 -4.4916403e-05 -7.3193186e-05 -409.75912 0 372507 -409.75912 -409.75912 4.3481034e-06 -1.9333804e-06 5.8344971e-06 9.1431936e-06 -409.75912 0 Loop time of 0.618476 on 1 procs for 591 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.759110985 -409.759123931 -409.759123931 Force two-norm initial, final = 0.022446 4.63223e-08 Force max component initial, final = 0.0169156 1.07039e-08 Final line search alpha, max atom move = 1 1.07039e-08 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53969 | 0.53969 | 0.53969 | 0.0 | 87.26 Neigh | 0.0035081 | 0.0035081 | 0.0035081 | 0.0 | 0.57 Comm | 0.017451 | 0.017451 | 0.017451 | 0.0 | 2.82 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00058937 | 0.00058937 | 0.00058937 | 0.0 | 0.10 Other | | 0.05711 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 372507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372507 -409.77382 -409.77382 -89.337875 -46.59293 -16.551691 -204.869 -409.77382 0 372600 -409.77402 -409.77402 -0.28340605 -0.54756001 -0.35031135 0.04765322 -409.77402 0 372700 -409.77402 -409.77402 0.0027469627 0.050131555 -0.010355743 -0.031534924 -409.77402 0 372800 -409.77402 -409.77402 0.0022969251 0.0014324565 0.0031360744 0.0023222445 -409.77402 0 372900 -409.77402 -409.77402 -4.0946138e-06 -1.3362181e-05 5.2079483e-06 -4.1296093e-06 -409.77402 0 373000 -409.77402 -409.77402 9.8467061e-09 -1.9781179e-08 1.5040878e-08 3.4280419e-08 -409.77402 0 373069 -409.77402 -409.77402 1.1567495e-08 1.5841975e-08 8.0000345e-09 1.0860477e-08 -409.77402 0 Loop time of 0.623219 on 1 procs for 562 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.77382365 -409.774018674 -409.774018674 Force two-norm initial, final = 0.188474 1.79673e-11 Force max component initial, final = 0.175622 1.35795e-11 Final line search alpha, max atom move = 1 1.35795e-11 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53257 | 0.53257 | 0.53257 | 0.0 | 85.45 Neigh | 0.015746 | 0.015746 | 0.015746 | 0.0 | 2.53 Comm | 0.018155 | 0.018155 | 0.018155 | 0.0 | 2.91 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00063848 | 0.00063848 | 0.00063848 | 0.0 | 0.10 Other | | 0.05601 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 373069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373069 -409.80145 -409.80145 -91.151702 84.369107 -27.083786 -330.74043 -409.80145 0 373100 -409.80193 -409.80193 25.772196 73.043164 14.215863 -9.942438 -409.80193 0 373200 -409.80196 -409.80196 0.62933271 -0.32511495 2.2457193 -0.032606195 -409.80196 0 373300 -409.80196 -409.80196 0.26810953 0.30997322 0.22272928 0.2716261 -409.80196 0 373400 -409.80196 -409.80196 0.022721987 0.017618209 0.02792974 0.022618012 -409.80196 0 373473 -409.80196 -409.80196 -0.0010452412 -0.0071833659 0.0050934759 -0.0010458337 -409.80196 0 Loop time of 0.85199 on 1 procs for 404 steps with 116 atoms 51.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.801452426 -409.801958444 -409.801958444 Force two-norm initial, final = 0.305824 7.65767e-06 Force max component initial, final = 0.2835 6.15636e-06 Final line search alpha, max atom move = 1 6.15636e-06 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7667 | 0.7667 | 0.7667 | 0.0 | 89.99 Neigh | 0.018052 | 0.018052 | 0.018052 | 0.0 | 2.12 Comm | 0.028736 | 0.028736 | 0.028736 | 0.0 | 3.37 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.00043774 | 0.00043774 | 0.00043774 | 0.0 | 0.05 Other | | 0.03798 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 36 Dangerous builds = 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 : 373473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373473 -409.84092 -409.84092 -128.95275 124.71694 -37.606834 -473.96835 -409.84092 0 373500 -409.84188 -409.84188 -5.2648105 -8.8580905 -6.4845005 -0.45184048 -409.84188 0 373600 -409.84196 -409.84196 -0.37518704 -0.83597336 0.059478284 -0.34906604 -409.84196 0 373700 -409.84196 -409.84196 -0.0016948761 -0.13001856 -0.026351746 0.15128568 -409.84196 0 373800 -409.84196 -409.84196 -0.00049362035 -0.00072971983 -0.0011299312 0.00037879 -409.84196 0 373850 -409.84196 -409.84196 7.5359702e-06 4.6923353e-05 3.4282176e-05 -5.8597618e-05 -409.84196 0 Loop time of 0.824087 on 1 procs for 377 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.840915496 -409.841959831 -409.841959831 Force two-norm initial, final = 0.438925 2.43391e-07 Force max component initial, final = 0.40623 5.02264e-08 Final line search alpha, max atom move = 1 5.02264e-08 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71133 | 0.71133 | 0.71133 | 0.0 | 86.32 Neigh | 0.038702 | 0.038702 | 0.038702 | 0.0 | 4.70 Comm | 0.03738 | 0.03738 | 0.03738 | 0.0 | 4.54 Output | 0.00032425 | 0.00032425 | 0.00032425 | 0.0 | 0.04 Modify | 0.00040221 | 0.00040221 | 0.00040221 | 0.0 | 0.05 Other | | 0.03595 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 52 Dangerous builds = 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 : 373850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373850 -409.89157 -409.89157 -165.03609 159.03338 -46.985424 -607.15624 -409.89157 0 373900 -409.89324 -409.89324 -12.043968 -15.484125 -36.749646 16.101868 -409.89324 0 374000 -409.8933 -409.8933 2.8528772 1.729075 1.9454675 4.8840892 -409.8933 0 374100 -409.8933 -409.8933 1.1915151 0.37639011 1.7630616 1.4350935 -409.8933 0 374200 -409.8933 -409.8933 -0.055678328 -0.34023094 -0.36087925 0.53407521 -409.8933 0 374300 -409.8933 -409.8933 -0.00095424212 -0.022049581 -0.030072916 0.04925977 -409.8933 0 374400 -409.8933 -409.8933 -0.00018524037 -0.0010244972 0.0019365414 -0.0014677653 -409.8933 0 374440 -409.8933 -409.8933 -3.0634538e-05 0.00035291486 -1.1448124e-06 -0.00044367367 -409.8933 0 Loop time of 1.35009 on 1 procs for 590 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.89157096 -409.893300604 -409.893300604 Force two-norm initial, final = 0.562137 4.86862e-07 Force max component initial, final = 0.52031 3.80248e-07 Final line search alpha, max atom move = 1 3.80248e-07 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1352 | 1.1352 | 1.1352 | 0.0 | 84.08 Neigh | 0.052646 | 0.052646 | 0.052646 | 0.0 | 3.90 Comm | 0.052556 | 0.052556 | 0.052556 | 0.0 | 3.89 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.00067806 | 0.00067806 | 0.00067806 | 0.0 | 0.05 Other | | 0.1089 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 374440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374440 -409.95225 -409.95225 -205.26226 165.98004 -58.743004 -723.0238 -409.95225 0 374500 -409.95472 -409.95472 4.069969 11.22574 22.476661 -21.492494 -409.95472 0 374600 -409.95479 -409.95479 -0.44986716 -0.86616217 0.096287664 -0.57972697 -409.95479 0 374700 -409.95479 -409.95479 -0.036102724 0.20615107 -0.3612862 0.046826962 -409.95479 0 374800 -409.95479 -409.95479 0.015549442 0.00032767802 -0.14397931 0.19029995 -409.95479 0 374900 -409.95479 -409.95479 -0.042440379 -0.13402404 0.017779248 -0.011076348 -409.95479 0 375000 -409.95479 -409.95479 0.0012595523 0.005925413 -0.0059661448 0.0038193885 -409.95479 0 375100 -409.95479 -409.95479 0.014263451 0.015536731 0.016740094 0.010513529 -409.95479 0 375200 -409.95479 -409.95479 -0.0036165167 -0.010345375 0.0040077484 -0.0045119234 -409.95479 0 375230 -409.95479 -409.95479 -2.5182578e-05 -6.3533446e-05 -3.5855723e-05 2.3841435e-05 -409.95479 0 Loop time of 1.21623 on 1 procs for 790 steps with 116 atoms 71.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.952248527 -409.954786051 -409.954786051 Force two-norm initial, final = 0.665391 8.38713e-08 Force max component initial, final = 0.619496 5.44165e-08 Final line search alpha, max atom move = 1 5.44165e-08 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99532 | 0.99532 | 0.99532 | 0.0 | 81.84 Neigh | 0.074177 | 0.074177 | 0.074177 | 0.0 | 6.10 Comm | 0.026677 | 0.026677 | 0.026677 | 0.0 | 2.19 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00081038 | 0.00081038 | 0.00081038 | 0.0 | 0.07 Other | | 0.1191 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 81 Dangerous builds = 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 : 375230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375230 -410.02262 -410.02262 -271.21856 142.83435 -69.081897 -887.40813 -410.02262 0 375300 -410.02627 -410.02627 -27.440572 -13.08215 -63.160927 -6.0786389 -410.02627 0 375400 -410.02632 -410.02632 -0.56490828 -0.69800205 -0.41246306 -0.58425974 -410.02632 0 375500 -410.02632 -410.02632 -0.18171575 -0.067330298 -0.19104156 -0.28677538 -410.02632 0 375600 -410.02632 -410.02632 -0.0028505139 -0.020861166 -0.018799767 0.031109391 -410.02632 0 375700 -410.02632 -410.02632 -4.3688341e-06 -2.4980016e-06 -2.6080643e-06 -8.0004366e-06 -410.02632 0 375800 -410.02632 -410.02632 3.0708783e-08 -2.5896725e-07 2.321521e-07 1.189415e-07 -410.02632 0 375847 -410.02632 -410.02632 -3.0515641e-09 -2.7768515e-09 2.3809704e-09 -8.7588112e-09 -410.02632 0 Loop time of 1.33374 on 1 procs for 617 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.022621154 -410.026318757 -410.026318757 Force two-norm initial, final = 0.803409 1.25021e-11 Force max component initial, final = 0.760174 7.50402e-12 Final line search alpha, max atom move = 1 7.50402e-12 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1276 | 1.1276 | 1.1276 | 0.0 | 84.54 Neigh | 0.066524 | 0.066524 | 0.066524 | 0.0 | 4.99 Comm | 0.049784 | 0.049784 | 0.049784 | 0.0 | 3.73 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00066352 | 0.00066352 | 0.00066352 | 0.0 | 0.05 Other | | 0.08906 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 375847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375847 -410.10112 -410.10112 -264.44723 197.12516 -40.21989 -950.24698 -410.10112 0 375900 -410.10512 -410.10512 -35.154713 -31.15372 -61.186733 -13.123686 -410.10512 0 376000 -410.10529 -410.10529 0.37128198 -1.1081524 6.3917269 -4.1697286 -410.10529 0 376100 -410.10529 -410.10529 -3.713162 -3.6350484 -2.8330067 -4.6714308 -410.10529 0 376200 -410.10529 -410.10529 -0.022943682 -0.42537387 0.35538793 0.001154898 -410.10529 0 376300 -410.10529 -410.10529 -0.092825276 -0.025083071 -0.15424368 -0.099149081 -410.10529 0 376400 -410.10529 -410.10529 -0.022046305 0.044478567 -0.078674147 -0.031943334 -410.10529 0 376500 -410.10529 -410.10529 -0.0052380497 0.0011103167 -0.0095647167 -0.007259749 -410.10529 0 376600 -410.10529 -410.10529 -0.00025579196 -0.00029096968 -0.0001992767 -0.00027712949 -410.10529 0 376664 -410.10529 -410.10529 1.1463793e-07 -8.9954555e-08 5.3350141e-07 -9.9633063e-08 -410.10529 0 Loop time of 1.75074 on 1 procs for 817 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.101115265 -410.105291314 -410.105291314 Force two-norm initial, final = 0.864413 6.20604e-10 Force max component initial, final = 0.813779 4.56776e-10 Final line search alpha, max atom move = 1 4.56776e-10 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5311 | 1.5311 | 1.5311 | 0.0 | 87.46 Neigh | 0.071967 | 0.071967 | 0.071967 | 0.0 | 4.11 Comm | 0.025794 | 0.025794 | 0.025794 | 0.0 | 1.47 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.01 Modify | 0.00084496 | 0.00084496 | 0.00084496 | 0.0 | 0.05 Other | | 0.1208 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 72 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 376664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376664 -410.18352 -410.18352 -200.55714 250.13888 9.2383484 -861.04863 -410.18352 0 376700 -410.18684 -410.18684 127.96916 200.46028 15.380842 168.06636 -410.18684 0 376800 -410.18718 -410.18718 -2.1317743 13.394303 -4.3868668 -15.402759 -410.18718 0 376900 -410.18719 -410.18719 0.047767711 0.067146268 -0.14395553 0.22011239 -410.18719 0 377000 -410.18719 -410.18719 0.00099363829 -0.060519334 0.073160613 -0.0096603635 -410.18719 0 377100 -410.18719 -410.18719 -0.017856295 -0.047320115 -0.010825386 0.0045766178 -410.18719 0 377200 -410.18719 -410.18719 -0.0011290875 -0.00021548639 -0.0013015531 -0.0018702229 -410.18719 0 377300 -410.18719 -410.18719 -2.5043622e-05 -7.6036158e-05 -2.9626602e-05 3.0531895e-05 -410.18719 0 377400 -410.18719 -410.18719 2.1548246e-06 1.0315714e-06 1.0541402e-06 4.3787623e-06 -410.18719 0 377500 -410.18719 -410.18719 -4.8888058e-08 -9.3294465e-08 -2.0664275e-08 -3.2705434e-08 -410.18719 0 377585 -410.18719 -410.18719 6.3702956e-09 6.6985594e-09 1.1123402e-08 1.2889259e-09 -410.18719 0 Loop time of 1.88883 on 1 procs for 921 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.183517147 -410.187193951 -410.187193951 Force two-norm initial, final = 0.801477 1.13404e-11 Force max component initial, final = 0.737189 9.52168e-12 Final line search alpha, max atom move = 1 9.52168e-12 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5997 | 1.5997 | 1.5997 | 0.0 | 84.69 Neigh | 0.073157 | 0.073157 | 0.073157 | 0.0 | 3.87 Comm | 0.032136 | 0.032136 | 0.032136 | 0.0 | 1.70 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.0009141 | 0.0009141 | 0.0009141 | 0.0 | 0.05 Other | | 0.1828 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 103 Dangerous builds = 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 : 377585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377585 -410.26221 -410.26221 -231.46171 176.99451 -35.567977 -835.81167 -410.26221 0 377600 -410.26529 -410.26529 -231.87048 -37.481961 -352.20892 -305.92057 -410.26529 0 377700 -410.26576 -410.26576 -0.98861612 0.64383127 -0.13822172 -3.4714579 -410.26576 0 377800 -410.26578 -410.26578 -0.30409372 0.09063525 -0.094606653 -0.90830976 -410.26578 0 377900 -410.26578 -410.26578 -0.2899392 -0.83836114 -0.04545291 0.013996453 -410.26578 0 378000 -410.26578 -410.26578 0.0089951221 0.037143598 0.029820152 -0.039978384 -410.26578 0 378100 -410.26578 -410.26578 7.5751969e-05 0.00028321317 0.00020606779 -0.00026202505 -410.26578 0 378200 -410.26578 -410.26578 0.00016184677 0.0001106058 0.00030573718 6.919733e-05 -410.26578 0 378300 -410.26578 -410.26578 -3.9427668e-07 9.7155363e-07 -4.3910744e-06 2.2366907e-06 -410.26578 0 378400 -410.26578 -410.26578 -5.0552154e-08 -4.1114465e-08 -6.8055749e-08 -4.2486249e-08 -410.26578 0 378500 -410.26578 -410.26578 2.1603823e-09 6.9591029e-09 1.2610922e-09 -1.739048e-09 -410.26578 0 378546 -410.26578 -410.26578 -1.3226779e-09 -3.3774097e-09 -2.479929e-09 1.8893052e-09 -410.26578 0 Loop time of 1.51232 on 1 procs for 961 steps with 116 atoms 65.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.262214973 -410.265775618 -410.265775618 Force two-norm initial, final = 0.766181 4.13962e-12 Force max component initial, final = 0.715439 2.88969e-12 Final line search alpha, max atom move = 1 2.88969e-12 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2912 | 1.2912 | 1.2912 | 0.0 | 85.38 Neigh | 0.076602 | 0.076602 | 0.076602 | 0.0 | 5.07 Comm | 0.028593 | 0.028593 | 0.028593 | 0.0 | 1.89 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.00098562 | 0.00098562 | 0.00098562 | 0.0 | 0.07 Other | | 0.1147 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 378546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378546 -410.3315 -410.3315 -163.33863 159.31004 -9.5278144 -639.79812 -410.3315 0 378600 -410.33399 -410.33399 7.4887119 -10.227371 74.538366 -41.84486 -410.33399 0 378700 -410.33404 -410.33404 -3.6668495 -2.480785 -3.04126 -5.4785034 -410.33404 0 378800 -410.33404 -410.33404 0.99080185 1.5594493 0.76706064 0.64589564 -410.33404 0 378900 -410.33404 -410.33404 -0.074833957 -0.068254495 -0.096091743 -0.060155634 -410.33404 0 379000 -410.33404 -410.33404 0.011277035 -0.063605995 -0.021901332 0.11933843 -410.33404 0 379100 -410.33404 -410.33404 -0.054152219 -0.078525663 -0.056625696 -0.027305297 -410.33404 0 379200 -410.33404 -410.33404 -0.069427348 -0.068647697 -0.055023944 -0.084610403 -410.33404 0 379300 -410.33404 -410.33404 -0.0005660029 -0.00048522134 -0.0005838481 -0.00062893926 -410.33404 0 379379 -410.33404 -410.33404 1.5722519e-05 1.9052641e-05 2.2288174e-05 5.8267418e-06 -410.33404 0 Loop time of 1.74851 on 1 procs for 833 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.331500547 -410.334039464 -410.334039464 Force two-norm initial, final = 0.596278 2.71699e-08 Force max component initial, final = 0.547538 1.90712e-08 Final line search alpha, max atom move = 1 1.90712e-08 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4627 | 1.4627 | 1.4627 | 0.0 | 83.65 Neigh | 0.058828 | 0.058828 | 0.058828 | 0.0 | 3.36 Comm | 0.038662 | 0.038662 | 0.038662 | 0.0 | 2.21 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.00094366 | 0.00094366 | 0.00094366 | 0.0 | 0.05 Other | | 0.1872 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 379379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379379 -410.38466 -410.38466 -103.05403 107.01682 23.686936 -439.86585 -410.38466 0 379400 -410.3859 -410.3859 -19.34921 46.310144 -166.94337 62.585599 -410.3859 0 379500 -410.38602 -410.38602 4.4365693 -0.79185196 2.675177 11.426383 -410.38602 0 379600 -410.38602 -410.38602 0.36897743 1.005557 -0.60449082 0.70586614 -410.38602 0 379700 -410.38602 -410.38602 0.21431667 0.2134503 0.13051229 0.29898744 -410.38602 0 379800 -410.38602 -410.38602 0.0019266174 0.046877599 -0.044260448 0.0031627016 -410.38602 0 379816 -410.38602 -410.38602 0.00016398305 0.0083775981 -0.0019184234 -0.0059672256 -410.38602 0 Loop time of 0.979586 on 1 procs for 437 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.384658204 -410.386023651 -410.386023651 Force two-norm initial, final = 0.413883 1.21693e-05 Force max component initial, final = 0.37637 7.16653e-06 Final line search alpha, max atom move = 1 7.16653e-06 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85199 | 0.85199 | 0.85199 | 0.0 | 86.97 Neigh | 0.041233 | 0.041233 | 0.041233 | 0.0 | 4.21 Comm | 0.030302 | 0.030302 | 0.030302 | 0.0 | 3.09 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.01 Modify | 0.00048709 | 0.00048709 | 0.00048709 | 0.0 | 0.05 Other | | 0.05547 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 379816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379816 -410.41584 -410.41584 -46.406785 25.329256 60.952665 -225.50227 -410.41584 0 379900 -410.41623 -410.41623 -1.0188243 -2.245455 -0.82957186 0.018553997 -410.41623 0 380000 -410.41623 -410.41623 0.23102245 0.15634888 0.21870923 0.31800924 -410.41623 0 380100 -410.41623 -410.41623 -0.10140782 -0.10597245 -0.075065941 -0.12318509 -410.41623 0 380200 -410.41623 -410.41623 0.044934827 0.066834521 0.019816567 0.048153392 -410.41623 0 380300 -410.41623 -410.41623 -0.00010543843 -9.0276602e-05 -0.00012569004 -0.00010034865 -410.41623 0 380400 -410.41623 -410.41623 9.6883734e-06 9.7041242e-06 8.2412458e-06 1.111975e-05 -410.41623 0 380500 -410.41623 -410.41623 3.0318459e-08 2.7804369e-08 3.8136425e-08 2.5014585e-08 -410.41623 0 380518 -410.41623 -410.41623 6.4601217e-09 8.0020812e-09 6.1395764e-09 5.2387075e-09 -410.41623 0 Loop time of 1.45089 on 1 procs for 702 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.415842364 -410.416233939 -410.416233939 Force two-norm initial, final = 0.217301 1.21204e-11 Force max component initial, final = 0.192932 6.84568e-12 Final line search alpha, max atom move = 1 6.84568e-12 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2644 | 1.2644 | 1.2644 | 0.0 | 87.15 Neigh | 0.016539 | 0.016539 | 0.016539 | 0.0 | 1.14 Comm | 0.048625 | 0.048625 | 0.048625 | 0.0 | 3.35 Output | 0.012379 | 0.012379 | 0.012379 | 0.0 | 0.85 Modify | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 0.05 Other | | 0.1082 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 380518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380518 -410.4223 -410.4223 -89.691354 -150.10554 -16.596535 -102.37199 -410.4223 0 380600 -410.42237 -410.42237 -3.4316627 -3.9976822 -6.8813277 0.58402178 -410.42237 0 380700 -410.42238 -410.42238 0.71515979 -1.3497154 1.1985035 2.2966912 -410.42238 0 380800 -410.42238 -410.42238 1.7858181 2.7583583 1.2852902 1.313806 -410.42238 0 380900 -410.42238 -410.42238 0.98517977 0.88790504 0.66381782 1.4038165 -410.42238 0 381000 -410.42238 -410.42238 -0.0056762336 -0.029365234 -0.035866107 0.04820264 -410.42238 0 381025 -410.42238 -410.42238 0.0014859184 0.011203336 0.020280892 -0.027026473 -410.42238 0 Loop time of 1.11417 on 1 procs for 507 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.422297386 -410.422376104 -410.422376104 Force two-norm initial, final = 0.159493 4.73377e-05 Force max component initial, final = 0.128419 2.31209e-05 Final line search alpha, max atom move = 1 2.31209e-05 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99519 | 0.99519 | 0.99519 | 0.0 | 89.32 Neigh | 0.026977 | 0.026977 | 0.026977 | 0.0 | 2.42 Comm | 0.016141 | 0.016141 | 0.016141 | 0.0 | 1.45 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.01 Modify | 0.00055981 | 0.00055981 | 0.00055981 | 0.0 | 0.05 Other | | 0.07519 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 381025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381025 -410.40504 -410.40504 4.8661401 -184.32517 76.717033 122.20656 -410.40504 0 381100 -410.4052 -410.4052 1.5489886 1.6110878 1.5456221 1.4902559 -410.4052 0 381200 -410.40521 -410.40521 -0.0090995667 -0.057337603 -0.029923197 0.0599621 -410.40521 0 381300 -410.40521 -410.40521 0.00042837553 0.0013766146 -0.00022306049 0.00013157247 -410.40521 0 381400 -410.40521 -410.40521 3.182078e-06 -0.00012481618 -0.00017998245 0.00031434487 -410.40521 0 381500 -410.40521 -410.40521 -4.617164e-09 4.6701336e-10 8.0668555e-09 -2.2385361e-08 -410.40521 0 381540 -410.40521 -410.40521 3.7793594e-09 1.9705394e-09 3.7777737e-09 5.5897652e-09 -410.40521 0 Loop time of 0.820613 on 1 procs for 515 steps with 116 atoms 60.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.405041243 -410.405205201 -410.405205201 Force two-norm initial, final = 0.206743 6.33548e-12 Force max component initial, final = 0.157684 4.78153e-12 Final line search alpha, max atom move = 1 4.78153e-12 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74061 | 0.74061 | 0.74061 | 0.0 | 90.25 Neigh | 0.022355 | 0.022355 | 0.022355 | 0.0 | 2.72 Comm | 0.013804 | 0.013804 | 0.013804 | 0.0 | 1.68 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.01 Modify | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 0.06 Other | | 0.04327 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 381540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381540 -410.36698 -410.36698 72.933524 -246.27762 134.85002 330.22817 -410.36698 0 381600 -410.36775 -410.36775 -1.0694211 -1.6558743 -2.0291978 0.47680888 -410.36775 0 381700 -410.36776 -410.36776 -0.34110193 -0.66932482 -0.98023311 0.62625215 -410.36776 0 381800 -410.36776 -410.36776 0.068760953 -1.8310565 1.1050076 0.93233175 -410.36776 0 381900 -410.36776 -410.36776 -0.065396686 -0.11902243 -0.27096985 0.19380222 -410.36776 0 382000 -410.36776 -410.36776 0.0060313821 0.0065792715 0.0067779105 0.0047369641 -410.36776 0 382100 -410.36776 -410.36776 -0.00017009716 2.3521897e-05 0.00074942858 -0.001283242 -410.36776 0 382200 -410.36776 -410.36776 -0.00017750037 -0.00032469097 0.00012470167 -0.0003325118 -410.36776 0 382300 -410.36776 -410.36776 -2.0777239e-08 -2.9445273e-07 2.1977443e-07 1.2346583e-08 -410.36776 0 382400 -410.36776 -410.36776 6.3724213e-10 -1.5004071e-09 3.2201552e-09 1.9197822e-10 -410.36776 0 382500 -410.36776 -410.36776 7.5558304e-09 4.4204971e-09 5.2564573e-09 1.2990537e-08 -410.36776 0 382526 -410.36776 -410.36776 -1.2866163e-09 -5.7948503e-10 -1.4468249e-09 -1.8335389e-09 -410.36776 0 Loop time of 1.05915 on 1 procs for 986 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.366984032 -410.367764285 -410.367764285 Force two-norm initial, final = 0.387689 2.53262e-12 Force max component initial, final = 0.282504 1.56839e-12 Final line search alpha, max atom move = 1 1.56839e-12 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92145 | 0.92145 | 0.92145 | 0.0 | 87.00 Neigh | 0.01743 | 0.01743 | 0.01743 | 0.0 | 1.65 Comm | 0.025868 | 0.025868 | 0.025868 | 0.0 | 2.44 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.02 Modify | 0.00095463 | 0.00095463 | 0.00095463 | 0.0 | 0.09 Other | | 0.09327 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 382526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382526 -410.31444 -410.31444 112.41453 -287.41023 140.66424 483.9896 -410.31444 0 382600 -410.31588 -410.31588 1.0154174 3.5833568 -0.82707843 0.28997375 -410.31588 0 382700 -410.31589 -410.31589 -0.98445458 -2.2832116 -0.2264088 -0.44374331 -410.31589 0 382800 -410.31589 -410.31589 0.32153156 1.0012242 0.14273338 -0.17936288 -410.31589 0 382900 -410.31589 -410.31589 0.023310096 0.071331083 -0.4030958 0.401695 -410.31589 0 383000 -410.31589 -410.31589 0.10895355 0.052587163 0.03785739 0.23641611 -410.31589 0 383100 -410.31589 -410.31589 0.049106562 -0.01688844 0.2578692 -0.093661071 -410.31589 0 383200 -410.31589 -410.31589 -0.049875524 0.011398906 -0.060170568 -0.10085491 -410.31589 0 383300 -410.31589 -410.31589 0.0002300182 -7.3183109e-07 0.002284353 -0.0015935666 -410.31589 0 383400 -410.31589 -410.31589 0.00061175659 -0.00086921398 0.0016557092 0.0010487745 -410.31589 0 383500 -410.31589 -410.31589 0.0010688884 0.00060881455 0.00193311 0.00066474064 -410.31589 0 383600 -410.31589 -410.31589 5.6583169e-07 -2.7334616e-06 -9.910998e-06 1.4341955e-05 -410.31589 0 383700 -410.31589 -410.31589 1.3433798e-10 7.3277047e-10 2.558662e-09 -2.8884185e-09 -410.31589 0 383720 -410.31589 -410.31589 -1.5918435e-09 2.1767354e-09 -1.4059221e-09 -5.5463438e-09 -410.31589 0 Loop time of 1.64854 on 1 procs for 1194 steps with 116 atoms 68.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.314443581 -410.315887538 -410.315887538 Force two-norm initial, final = 0.520306 5.73607e-12 Force max component initial, final = 0.414073 4.74446e-12 Final line search alpha, max atom move = 1 4.74446e-12 Iterations, force evaluations = 1194 2388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4641 | 1.4641 | 1.4641 | 0.0 | 88.81 Neigh | 0.01521 | 0.01521 | 0.01521 | 0.0 | 0.92 Comm | 0.031726 | 0.031726 | 0.031726 | 0.0 | 1.92 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.01 Modify | 0.0010989 | 0.0010989 | 0.0010989 | 0.0 | 0.07 Other | | 0.1362 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 383720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383720 -410.27134 -410.27134 180.03243 26.29026 6.1394719 507.66757 -410.27134 0 383800 -410.27256 -410.27256 -6.8828741 -9.7152844 -12.115422 1.1820839 -410.27256 0 383900 -410.27257 -410.27257 0.023207004 -0.28499832 0.082094099 0.27252523 -410.27257 0 384000 -410.27257 -410.27257 -0.00092776567 -0.0078288494 0.034026561 -0.028981009 -410.27257 0 384100 -410.27257 -410.27257 -0.00053684498 0.0017878525 -0.00030140118 -0.0030969863 -410.27257 0 384200 -410.27257 -410.27257 5.5670728e-06 1.3329964e-05 -5.2248613e-06 8.5961161e-06 -410.27257 0 384284 -410.27257 -410.27257 -2.6968893e-10 1.219936e-09 6.717793e-10 -2.7007821e-09 -410.27257 0 Loop time of 0.554918 on 1 procs for 564 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.271344367 -410.272565282 -410.272565282 Force two-norm initial, final = 0.456595 6.34821e-12 Force max component initial, final = 0.434372 2.31068e-12 Final line search alpha, max atom move = 1 2.31068e-12 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47578 | 0.47578 | 0.47578 | 0.0 | 85.74 Neigh | 0.014883 | 0.014883 | 0.014883 | 0.0 | 2.68 Comm | 0.015767 | 0.015767 | 0.015767 | 0.0 | 2.84 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.03 Modify | 0.00051785 | 0.00051785 | 0.00051785 | 0.0 | 0.09 Other | | 0.04782 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 384284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384284 -410.20472 -410.20472 187.38904 -278.20702 104.66512 735.70901 -410.20472 0 384300 -410.20702 -410.20702 -23.576862 -14.008956 -21.582635 -35.138994 -410.20702 0 384400 -410.20731 -410.20731 1.0934186 1.2349318 0.93041355 1.1149103 -410.20731 0 384500 -410.20731 -410.20731 0.023513456 0.093792079 -0.077806829 0.054555119 -410.20731 0 384600 -410.20731 -410.20731 -0.0066463077 -0.0011297823 -0.0060704323 -0.012738709 -410.20731 0 384663 -410.20731 -410.20731 -0.0015944223 -0.0017380656 -0.0017472148 -0.0012979864 -410.20731 0 Loop time of 0.458898 on 1 procs for 379 steps with 116 atoms 87.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.204724321 -410.207309229 -410.207309229 Force two-norm initial, final = 0.708755 2.45973e-06 Force max component initial, final = 0.629585 1.4953e-06 Final line search alpha, max atom move = 1 1.4953e-06 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38152 | 0.38152 | 0.38152 | 0.0 | 83.14 Neigh | 0.031801 | 0.031801 | 0.031801 | 0.0 | 6.93 Comm | 0.012292 | 0.012292 | 0.012292 | 0.0 | 2.68 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.01 Modify | 0.00037527 | 0.00037527 | 0.00037527 | 0.0 | 0.08 Other | | 0.03284 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 66 Dangerous builds = 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 : 384663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384663 -410.13907 -410.13907 191.48596 -269.64264 94.26287 749.83766 -410.13907 0 384700 -410.14159 -410.14159 1.8079914 3.0866937 -1.3969302 3.7342108 -410.14159 0 384800 -410.14169 -410.14169 9.9374291 7.9870155 8.326968 13.498304 -410.14169 0 384900 -410.14169 -410.14169 -0.2269518 -0.2362281 -0.33771923 -0.10690807 -410.14169 0 385000 -410.14169 -410.14169 -0.013254832 -0.068097994 0.037870913 -0.0095374166 -410.14169 0 385100 -410.14169 -410.14169 -8.8132459e-08 3.143669e-05 2.2409601e-06 -3.3942048e-05 -410.14169 0 385200 -410.14169 -410.14169 -1.9957044e-09 -1.0180871e-07 5.8629123e-09 8.9958684e-08 -410.14169 0 385254 -410.14169 -410.14169 4.7480939e-09 1.0811297e-08 -2.351724e-09 5.784709e-09 -410.14169 0 Loop time of 0.593074 on 1 procs for 591 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 = -410.139073076 -410.14169025 -410.14169025 Force two-norm initial, final = 0.716564 1.49989e-11 Force max component initial, final = 0.641787 9.2573e-12 Final line search alpha, max atom move = 1 9.2573e-12 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50196 | 0.50196 | 0.50196 | 0.0 | 84.64 Neigh | 0.023069 | 0.023069 | 0.023069 | 0.0 | 3.89 Comm | 0.017063 | 0.017063 | 0.017063 | 0.0 | 2.88 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00055552 | 0.00055552 | 0.00055552 | 0.0 | 0.09 Other | | 0.05029 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 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 : 385254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385254 -410.07797 -410.07797 181.18258 -248.229 83.740817 708.03592 -410.07797 0 385300 -410.08017 -410.08017 -25.869279 -23.74057 -4.0749313 -49.792336 -410.08017 0 385400 -410.08027 -410.08027 1.2315977 1.6815195 0.78748525 1.2257884 -410.08027 0 385500 -410.08027 -410.08027 0.43870946 0.64056561 -0.14582114 0.8213839 -410.08027 0 385600 -410.08027 -410.08027 0.27328056 -0.19450484 0.77742017 0.23692634 -410.08027 0 385700 -410.08027 -410.08027 0.0046911339 0.01630637 -0.003906009 0.0016730404 -410.08027 0 385800 -410.08027 -410.08027 0.00051960798 0.00054613091 0.0007969555 0.00021573755 -410.08027 0 385807 -410.08027 -410.08027 -0.0018956998 -0.00099910707 -0.0028290463 -0.0018589461 -410.08027 0 Loop time of 1.14008 on 1 procs for 553 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.077970539 -410.080271444 -410.080271444 Force two-norm initial, final = 0.673898 3.09029e-06 Force max component initial, final = 0.606119 2.42211e-06 Final line search alpha, max atom move = 1 2.42211e-06 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95553 | 0.95553 | 0.95553 | 0.0 | 83.81 Neigh | 0.07475 | 0.07475 | 0.07475 | 0.0 | 6.56 Comm | 0.048956 | 0.048956 | 0.048956 | 0.0 | 4.29 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.01 Modify | 0.00057673 | 0.00057673 | 0.00057673 | 0.0 | 0.05 Other | | 0.06013 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 70 Dangerous builds = 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 : 385807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385807 -410.02563 -410.02563 199.71468 -138.59291 90.541259 647.1957 -410.02563 0 385900 -410.02749 -410.02749 6.1179626 4.494475 7.3449302 6.5144825 -410.02749 0 386000 -410.02752 -410.02752 2.6033244 1.0465312 3.3306235 3.4328185 -410.02752 0 386100 -410.02752 -410.02752 0.20072916 -0.11789351 0.079171021 0.64090996 -410.02752 0 386200 -410.02752 -410.02752 -0.012380954 -0.011697856 -0.047431211 0.021986206 -410.02752 0 386300 -410.02752 -410.02752 0.00034067493 0.0011037848 -0.00068919442 0.00060743446 -410.02752 0 386400 -410.02752 -410.02752 8.2635779e-06 6.7627376e-06 2.0384608e-05 -2.3566123e-06 -410.02752 0 386500 -410.02752 -410.02752 -5.7693078e-08 1.0694178e-07 8.2942548e-08 -3.6296356e-07 -410.02752 0 386600 -410.02752 -410.02752 -6.6954954e-08 -7.1031068e-08 -9.5854861e-08 -3.3978933e-08 -410.02752 0 386645 -410.02752 -410.02752 -1.9139085e-09 -4.6200623e-09 -9.8250452e-10 -1.391586e-10 -410.02752 0 Loop time of 1.36183 on 1 procs for 838 steps with 116 atoms 61.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.025633937 -410.02751724 -410.02751724 Force two-norm initial, final = 0.597525 4.71992e-12 Force max component initial, final = 0.554137 3.95701e-12 Final line search alpha, max atom move = 1 3.95701e-12 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2134 | 1.2134 | 1.2134 | 0.0 | 89.10 Neigh | 0.039828 | 0.039828 | 0.039828 | 0.0 | 2.92 Comm | 0.023847 | 0.023847 | 0.023847 | 0.0 | 1.75 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00084209 | 0.00084209 | 0.00084209 | 0.0 | 0.06 Other | | 0.08377 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 64 Dangerous builds = 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 : 386645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386645 -409.98377 -409.98377 129.96332 -172.99561 59.246065 503.63951 -409.98377 0 386700 -409.98488 -409.98488 20.754859 20.82843 -18.845241 60.281388 -409.98488 0 386800 -409.98491 -409.98491 -0.54770028 -1.2656243 0.29196818 -0.66944467 -409.98491 0 386900 -409.98491 -409.98491 0.32081843 -0.053737811 0.83107954 0.18511357 -409.98491 0 387000 -409.98491 -409.98491 0.048435852 0.087287423 0.097150972 -0.03913084 -409.98491 0 387100 -409.98491 -409.98491 -0.36004719 -0.54611485 -0.34636837 -0.18765835 -409.98491 0 387175 -409.98491 -409.98491 -0.045421508 -0.075151056 -0.065700372 0.0045869039 -409.98491 0 Loop time of 0.618754 on 1 procs for 530 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.983766523 -409.984906787 -409.984906787 Force two-norm initial, final = 0.477752 9.57334e-05 Force max component initial, final = 0.431305 6.43743e-05 Final line search alpha, max atom move = 1 6.43743e-05 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49831 | 0.49831 | 0.49831 | 0.0 | 80.53 Neigh | 0.050559 | 0.050559 | 0.050559 | 0.0 | 8.17 Comm | 0.014869 | 0.014869 | 0.014869 | 0.0 | 2.40 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.08 Other | | 0.05444 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 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 : 387175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387175 -409.9527 -409.9527 97.93275 -119.76354 44.126977 369.43482 -409.9527 0 387200 -409.95325 -409.95325 -77.13934 -71.95644 -116.25151 -43.210075 -409.95325 0 387300 -409.95331 -409.95331 1.9907966 1.855451 -0.30456302 4.4215018 -409.95331 0 387400 -409.95331 -409.95331 -0.027177104 -0.10288763 -0.045704417 0.067060733 -409.95331 0 387500 -409.95331 -409.95331 -0.27528456 -0.36950358 -0.11094874 -0.34540137 -409.95331 0 387589 -409.95331 -409.95331 -0.020032272 -0.013334176 -0.015851979 -0.030910661 -409.95331 0 Loop time of 0.610973 on 1 procs for 414 steps with 116 atoms 68.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.95269721 -409.953313373 -409.953313373 Force two-norm initial, final = 0.3486 3.22396e-05 Force max component initial, final = 0.316417 2.64731e-05 Final line search alpha, max atom move = 1 2.64731e-05 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5296 | 0.5296 | 0.5296 | 0.0 | 86.68 Neigh | 0.018329 | 0.018329 | 0.018329 | 0.0 | 3.00 Comm | 0.011993 | 0.011993 | 0.011993 | 0.0 | 1.96 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.01 Modify | 0.00043821 | 0.00043821 | 0.00043821 | 0.0 | 0.07 Other | | 0.05054 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 387589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387589 -409.9336 -409.9336 89.861552 -11.306239 30.555793 250.3351 -409.9336 0 387600 -409.93383 -409.93383 -11.517979 -9.2351863 -12.246267 -13.072485 -409.93383 0 387700 -409.93389 -409.93389 1.0968105 -2.5390015 3.2418838 2.5875491 -409.93389 0 387800 -409.93389 -409.93389 0.14581595 -0.032284451 0.21109558 0.25863671 -409.93389 0 387900 -409.93389 -409.93389 0.029303622 0.056851246 0.013977574 0.017082045 -409.93389 0 388000 -409.93389 -409.93389 0.0029689709 0.0024243441 0.0036005554 0.0028820132 -409.93389 0 388100 -409.93389 -409.93389 3.2311848e-05 3.3291543e-05 2.830497e-05 3.533903e-05 -409.93389 0 388200 -409.93389 -409.93389 -4.8800157e-08 2.2234112e-08 -4.8716019e-09 -1.6376298e-07 -409.93389 0 388216 -409.93389 -409.93389 4.1823028e-08 2.0435152e-07 -1.7692187e-07 9.8039436e-08 -409.93389 0 Loop time of 0.753477 on 1 procs for 627 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.93360398 -409.933890529 -409.933890529 Force two-norm initial, final = 0.225154 2.49355e-10 Force max component initial, final = 0.214431 1.75063e-10 Final line search alpha, max atom move = 1 1.75063e-10 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63017 | 0.63017 | 0.63017 | 0.0 | 83.63 Neigh | 0.0089583 | 0.0089583 | 0.0089583 | 0.0 | 1.19 Comm | 0.016944 | 0.016944 | 0.016944 | 0.0 | 2.25 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00063181 | 0.00063181 | 0.00063181 | 0.0 | 0.08 Other | | 0.09664 | | | 12.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 388216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388216 -409.92841 -409.92841 63.267607 40.158751 18.185807 131.45826 -409.92841 0 388300 -409.92848 -409.92848 1.6333377 0.36247191 -4.2660137 8.8035549 -409.92848 0 388400 -409.92848 -409.92848 -0.16082377 -0.77074211 0.54843261 -0.2601618 -409.92848 0 388500 -409.92848 -409.92848 -0.51872227 -0.51651678 -0.84858655 -0.19106349 -409.92848 0 388600 -409.92848 -409.92848 0.037946952 0.045189723 0.039296894 0.02935424 -409.92848 0 388700 -409.92848 -409.92848 0.010371717 0.011679189 0.0079952168 0.011440747 -409.92848 0 388800 -409.92848 -409.92848 8.9938504e-05 0.00031727917 -0.0011484492 0.0011009855 -409.92848 0 388900 -409.92848 -409.92848 2.4062605e-05 3.9997872e-05 -9.0720044e-06 4.1261946e-05 -409.92848 0 388920 -409.92848 -409.92848 2.7874779e-07 1.4479457e-05 -1.1290005e-05 -2.3532083e-06 -409.92848 0 Loop time of 0.88861 on 1 procs for 704 steps with 116 atoms 78.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.928414359 -409.928482899 -409.928482899 Force two-norm initial, final = 0.121898 1.59787e-08 Force max component initial, final = 0.112615 1.24046e-08 Final line search alpha, max atom move = 1 1.24046e-08 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75054 | 0.75054 | 0.75054 | 0.0 | 84.46 Neigh | 0.010189 | 0.010189 | 0.010189 | 0.0 | 1.15 Comm | 0.050955 | 0.050955 | 0.050955 | 0.0 | 5.73 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00076628 | 0.00076628 | 0.00076628 | 0.0 | 0.09 Other | | 0.07601 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 388920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388920 -409.9363 -409.9363 -20.479816 -18.941654 -1.8242802 -40.673514 -409.9363 0 389000 -409.93636 -409.93636 5.7260936 4.5828801 7.3381824 5.2572183 -409.93636 0 389100 -409.93636 -409.93636 0.11420529 -0.28881369 0.4419075 0.18952206 -409.93636 0 389200 -409.93636 -409.93636 0.31541636 0.38480413 0.29489249 0.26655245 -409.93636 0 389300 -409.93636 -409.93636 0.00061080355 0.0039473984 -0.0014815179 -0.00063346988 -409.93636 0 389400 -409.93636 -409.93636 -2.2821587e-09 -7.0397867e-10 -3.5568517e-09 -2.5856458e-09 -409.93636 0 389500 -409.93636 -409.93636 6.0649373e-09 1.340447e-08 1.4206712e-08 -9.4163702e-09 -409.93636 0 389518 -409.93636 -409.93636 3.9185875e-09 4.1800756e-09 4.115848e-09 3.459839e-09 -409.93636 0 Loop time of 0.783883 on 1 procs for 598 steps with 116 atoms 75.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.936296539 -409.936360146 -409.936360146 Force two-norm initial, final = 0.0490092 6.44251e-12 Force max component initial, final = 0.0348457 3.58112e-12 Final line search alpha, max atom move = 1 3.58112e-12 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66508 | 0.66508 | 0.66508 | 0.0 | 84.84 Neigh | 0.0067248 | 0.0067248 | 0.0067248 | 0.0 | 0.86 Comm | 0.03179 | 0.03179 | 0.03179 | 0.0 | 4.06 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00054169 | 0.00054169 | 0.00054169 | 0.0 | 0.07 Other | | 0.07962 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 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 : 389518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389518 -409.9573 -409.9573 -83.793037 32.414587 -31.822886 -251.97081 -409.9573 0 389600 -409.9576 -409.9576 -15.285567 -2.9393605 -20.914945 -22.002395 -409.9576 0 389700 -409.9576 -409.9576 0.59632397 1.6840171 -0.014650473 0.11960525 -409.9576 0 389800 -409.9576 -409.9576 0.25797979 0.10124633 0.37612862 0.29656442 -409.9576 0 389900 -409.9576 -409.9576 -0.061869014 -0.06258542 -0.058668118 -0.064353503 -409.9576 0 390000 -409.9576 -409.9576 -1.6014625e-05 2.1517373e-06 4.8143851e-06 -5.5009998e-05 -409.9576 0 390100 -409.9576 -409.9576 7.0965493e-09 1.4697599e-08 -1.3818887e-08 2.0410936e-08 -409.9576 0 390102 -409.9576 -409.9576 1.4972063e-07 -3.0737419e-08 2.2769658e-07 2.5220273e-07 -409.9576 0 Loop time of 1.15818 on 1 procs for 584 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.957297987 -409.957598258 -409.957598258 Force two-norm initial, final = 0.229256 2.93798e-10 Force max component initial, final = 0.215863 2.16066e-10 Final line search alpha, max atom move = 1 2.16066e-10 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0182 | 1.0182 | 1.0182 | 0.0 | 87.91 Neigh | 0.029114 | 0.029114 | 0.029114 | 0.0 | 2.51 Comm | 0.028687 | 0.028687 | 0.028687 | 0.0 | 2.48 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.01 Modify | 0.0006063 | 0.0006063 | 0.0006063 | 0.0 | 0.05 Other | | 0.0815 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 390102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390102 -409.98978 -409.98978 -98.141891 127.78736 -49.697245 -372.51579 -409.98978 0 390200 -409.99044 -409.99044 30.15301 23.328819 37.904532 29.225678 -409.99044 0 390300 -409.99045 -409.99045 -0.34665878 -0.24454747 -0.32774368 -0.4676852 -409.99045 0 390376 -409.99045 -409.99045 -0.040645805 -0.044044592 -0.033031449 -0.044861376 -409.99045 0 Loop time of 0.558213 on 1 procs for 274 steps with 116 atoms 53.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.98978223 -409.990449296 -409.990449296 Force two-norm initial, final = 0.354107 7.02601e-05 Force max component initial, final = 0.319107 3.84319e-05 Final line search alpha, max atom move = 1 3.84319e-05 Iterations, force evaluations = 274 548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46303 | 0.46303 | 0.46303 | 0.0 | 82.95 Neigh | 0.030158 | 0.030158 | 0.030158 | 0.0 | 5.40 Comm | 0.041216 | 0.041216 | 0.041216 | 0.0 | 7.38 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.01 Modify | 0.00025749 | 0.00025749 | 0.00025749 | 0.0 | 0.05 Other | | 0.02351 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 58 Dangerous builds = 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 : 390376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390376 -410.03265 -410.03265 -128.2011 174.11219 -67.456013 -491.25948 -410.03265 0 390400 -410.03371 -410.03371 4.6718585 21.521045 1.2975381 -8.8030076 -410.03371 0 390500 -410.03382 -410.03382 1.9091801 1.7469819 1.5992245 2.3813339 -410.03382 0 390600 -410.03382 -410.03382 -0.16194774 -0.27632477 -0.17556025 -0.033958206 -410.03382 0 390700 -410.03382 -410.03382 -0.00046328256 -0.0024052136 -0.002232654 0.00324802 -410.03382 0 390800 -410.03382 -410.03382 -1.9937691e-07 -2.6982063e-07 8.2171462e-08 -4.1048157e-07 -410.03382 0 390898 -410.03382 -410.03382 -4.1259688e-09 -4.3476391e-09 -5.1027463e-09 -2.927521e-09 -410.03382 0 Loop time of 0.720661 on 1 procs for 522 steps with 116 atoms 74.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.032649886 -410.033820306 -410.033820306 Force two-norm initial, final = 0.468733 7.98755e-12 Force max component initial, final = 0.420782 4.3703e-12 Final line search alpha, max atom move = 1 4.3703e-12 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63804 | 0.63804 | 0.63804 | 0.0 | 88.54 Neigh | 0.02056 | 0.02056 | 0.02056 | 0.0 | 2.85 Comm | 0.015489 | 0.015489 | 0.015489 | 0.0 | 2.15 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00050831 | 0.00050831 | 0.00050831 | 0.0 | 0.07 Other | | 0.04596 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 390898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390898 -410.08517 -410.08517 -206.75017 112.33738 -108.95745 -623.63044 -410.08517 0 390900 -410.0853 -410.0853 -62.209586 -112.94657 -106.31662 32.634431 -410.0853 0 391000 -410.08706 -410.08706 -14.110666 -30.180062 5.6382671 -17.790205 -410.08706 0 391100 -410.08707 -410.08707 1.1199736 1.396127 0.14105654 1.8227374 -410.08707 0 391200 -410.08707 -410.08707 0.10611488 0.14272485 0.12232035 0.053299447 -410.08707 0 391300 -410.08707 -410.08707 -0.00058324792 -0.034340995 0.018281686 0.014309565 -410.08707 0 391400 -410.08707 -410.08707 -1.1288548e-07 -4.2320368e-06 -3.1455127e-05 3.5348508e-05 -410.08707 0 391500 -410.08707 -410.08707 1.086865e-07 4.586005e-07 -4.0654286e-07 2.7400187e-07 -410.08707 0 391600 -410.08707 -410.08707 -6.392853e-09 -4.0343541e-09 -7.1918809e-09 -7.952324e-09 -410.08707 0 391664 -410.08707 -410.08707 -4.3253468e-09 -9.472947e-09 -3.9237459e-09 4.2065227e-10 -410.08707 0 Loop time of 0.962301 on 1 procs for 766 steps with 116 atoms 80.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.085172616 -410.087065643 -410.087065643 Force two-norm initial, final = 0.575455 1.05691e-11 Force max component initial, final = 0.534091 8.11026e-12 Final line search alpha, max atom move = 1 8.11026e-12 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8152 | 0.8152 | 0.8152 | 0.0 | 84.71 Neigh | 0.059213 | 0.059213 | 0.059213 | 0.0 | 6.15 Comm | 0.022244 | 0.022244 | 0.022244 | 0.0 | 2.31 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00076842 | 0.00076842 | 0.00076842 | 0.0 | 0.08 Other | | 0.06473 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 76 Dangerous builds = 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 : 391664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391664 -410.14559 -410.14559 -186.62938 226.46575 -107.23609 -679.1178 -410.14559 0 391700 -410.14786 -410.14786 -22.367146 -110.38193 80.376625 -37.096129 -410.14786 0 391800 -410.14799 -410.14799 -9.511893 -9.338108 -10.426177 -8.771394 -410.14799 0 391900 -410.148 -410.148 -4.9339946 -3.2573323 -6.6073331 -4.9373184 -410.148 0 392000 -410.14801 -410.14801 -1.613884 -1.1342589 -0.10956594 -3.5978274 -410.14801 0 392100 -410.14801 -410.14801 -0.32535387 1.7832371 -0.12750789 -2.6317909 -410.14801 0 392200 -410.14801 -410.14801 -1.3873843 -0.86119716 -1.4727458 -1.8282099 -410.14801 0 392300 -410.14801 -410.14801 -0.42394674 -0.26084733 -0.33256399 -0.67842891 -410.14801 0 392400 -410.14801 -410.14801 0.024317476 0.026764529 0.021707858 0.024480041 -410.14801 0 392478 -410.14801 -410.14801 -0.00034123634 -0.00045236562 -0.00064798513 7.6641721e-05 -410.14801 0 Loop time of 0.922016 on 1 procs for 814 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.145592776 -410.14801182 -410.14801182 Force two-norm initial, final = 0.645696 2.71014e-06 Force max component initial, final = 0.581498 6.05078e-07 Final line search alpha, max atom move = 1 6.05078e-07 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79589 | 0.79589 | 0.79589 | 0.0 | 86.32 Neigh | 0.033033 | 0.033033 | 0.033033 | 0.0 | 3.58 Comm | 0.023707 | 0.023707 | 0.023707 | 0.0 | 2.57 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00075769 | 0.00075769 | 0.00075769 | 0.0 | 0.08 Other | | 0.06847 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 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 : 392478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392478 -410.21083 -410.21083 -198.46698 246.21462 -124.15388 -717.46168 -410.21083 0 392500 -410.21332 -410.21332 57.257676 133.74167 11.831473 26.199886 -410.21332 0 392600 -410.21355 -410.21355 -2.2081526 -1.7710628 -1.2670147 -3.5863802 -410.21355 0 392700 -410.21355 -410.21355 -1.5802792 0.48802492 -3.0737228 -2.1551397 -410.21355 0 392800 -410.21355 -410.21355 -0.0037670886 0.093149857 -0.50579109 0.40133997 -410.21355 0 392900 -410.21355 -410.21355 0.29048156 0.90749464 -0.58504145 0.54899148 -410.21355 0 393000 -410.21355 -410.21355 0.012066657 0.00043576794 0.0027596077 0.033004596 -410.21355 0 393100 -410.21355 -410.21355 0.014570118 0.021984035 0.0434076 -0.02168128 -410.21355 0 393200 -410.21355 -410.21355 -5.4522627e-05 -0.00048515667 0.00033728168 -1.5692883e-05 -410.21355 0 393203 -410.21355 -410.21355 0.00046221212 -0.00018343707 -0.00027650098 0.0018465744 -410.21355 0 Loop time of 0.848206 on 1 procs for 725 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.210826251 -410.213554568 -410.213554568 Force two-norm initial, final = 0.685477 2.76416e-06 Force max component initial, final = 0.614199 1.58107e-06 Final line search alpha, max atom move = 1 1.58107e-06 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73843 | 0.73843 | 0.73843 | 0.0 | 87.06 Neigh | 0.030938 | 0.030938 | 0.030938 | 0.0 | 3.65 Comm | 0.020216 | 0.020216 | 0.020216 | 0.0 | 2.38 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.00063753 | 0.00063753 | 0.00063753 | 0.0 | 0.08 Other | | 0.05779 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 393203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393203 -410.27633 -410.27633 -190.6378 255.46013 -135.96066 -691.41285 -410.27633 0 393300 -410.27877 -410.27877 5.3953231 0.62107314 11.763461 3.8014351 -410.27877 0 393400 -410.27878 -410.27878 0.44865357 -1.188987 -0.11188371 2.6468314 -410.27878 0 393500 -410.27878 -410.27878 -0.0053381398 0.061828518 0.00029740306 -0.07814034 -410.27878 0 393600 -410.27878 -410.27878 0.024226017 0.025820865 0.024955802 0.021901385 -410.27878 0 393646 -410.27878 -410.27878 7.2937631e-06 -2.4297957e-05 1.0282114e-05 3.5897132e-05 -410.27878 0 Loop time of 0.540633 on 1 procs for 443 steps with 116 atoms 81.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.276330276 -410.278784763 -410.278784763 Force two-norm initial, final = 0.668829 1.70446e-07 Force max component initial, final = 0.591772 4.25517e-08 Final line search alpha, max atom move = 1 4.25517e-08 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39589 | 0.39589 | 0.39589 | 0.0 | 73.23 Neigh | 0.096084 | 0.096084 | 0.096084 | 0.0 | 17.77 Comm | 0.013209 | 0.013209 | 0.013209 | 0.0 | 2.44 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.01 Modify | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.08 Other | | 0.03495 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 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 : 393646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393646 -410.33467 -410.33467 -173.6881 235.09519 -135.87773 -620.28175 -410.33467 0 393700 -410.33662 -410.33662 3.4357745 -0.32458638 4.8497302 5.7821798 -410.33662 0 393800 -410.33668 -410.33668 -5.3266291 -10.223872 -3.6260615 -2.1299537 -410.33668 0 393900 -410.33668 -410.33668 -0.54397895 -0.57399411 -0.42116254 -0.63678019 -410.33668 0 394000 -410.33668 -410.33668 -0.076093146 -0.076733777 -0.075074132 -0.07647153 -410.33668 0 394100 -410.33668 -410.33668 0.00014388535 -0.0040624289 -0.0013226378 0.0058167228 -410.33668 0 394200 -410.33668 -410.33668 1.8247632e-05 -6.670326e-05 3.9376168e-05 8.2069986e-05 -410.33668 0 394300 -410.33668 -410.33668 2.4585924e-08 3.2990537e-06 -2.2349311e-06 -9.9036482e-07 -410.33668 0 394400 -410.33668 -410.33668 -1.7216231e-08 -3.7808345e-08 1.783024e-08 -3.1670589e-08 -410.33668 0 394500 -410.33668 -410.33668 -4.7548713e-09 6.058036e-09 -1.1804382e-08 -8.5182682e-09 -410.33668 0 394600 -410.33668 -410.33668 2.1771199e-09 2.2357981e-09 3.0785499e-09 1.2170116e-09 -410.33668 0 394620 -410.33668 -410.33668 3.4633477e-09 2.6264174e-09 4.4944659e-09 3.2691599e-09 -410.33668 0 Loop time of 1.22336 on 1 procs for 974 steps with 116 atoms 78.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.334673623 -410.33667763 -410.33667763 Force two-norm initial, final = 0.603959 5.31805e-12 Force max component initial, final = 0.530801 3.84593e-12 Final line search alpha, max atom move = 1 3.84593e-12 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0883 | 1.0883 | 1.0883 | 0.0 | 88.96 Neigh | 0.026528 | 0.026528 | 0.026528 | 0.0 | 2.17 Comm | 0.026896 | 0.026896 | 0.026896 | 0.0 | 2.20 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.02 Modify | 0.00093007 | 0.00093007 | 0.00093007 | 0.0 | 0.08 Other | | 0.08049 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 394620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394620 -410.37941 -410.37941 -127.77384 196.70575 -112.45735 -467.56991 -410.37941 0 394700 -410.38059 -410.38059 3.6272732 3.8447487 3.7528847 3.2841862 -410.38059 0 394800 -410.3806 -410.3806 -1.6101365 -1.2076287 -0.93699112 -2.6857897 -410.3806 0 394900 -410.3806 -410.3806 0.025115681 0.066955186 0.12514816 -0.1167563 -410.3806 0 394941 -410.3806 -410.3806 0.0095961476 0.020074911 0.015851795 -0.0071382629 -410.3806 0 Loop time of 0.688257 on 1 procs for 321 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.37941318 -410.380600012 -410.380600012 Force two-norm initial, final = 0.463287 3.33712e-05 Force max component initial, final = 0.400059 1.71706e-05 Final line search alpha, max atom move = 1 1.71706e-05 Iterations, force evaluations = 321 642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54406 | 0.54406 | 0.54406 | 0.0 | 79.05 Neigh | 0.07315 | 0.07315 | 0.07315 | 0.0 | 10.63 Comm | 0.010513 | 0.010513 | 0.010513 | 0.0 | 1.53 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.01 Modify | 0.00031471 | 0.00031471 | 0.00031471 | 0.0 | 0.05 Other | | 0.06015 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 52 Dangerous builds = 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 : 394941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394941 -410.40524 -410.40524 15.088348 223.87567 -35.80019 -142.81043 -410.40524 0 395000 -410.40551 -410.40551 2.5830601 2.3287532 2.280131 3.1402961 -410.40551 0 395100 -410.40551 -410.40551 -1.6164134 3.1804876 -4.6264326 -3.4032952 -410.40551 0 395200 -410.40552 -410.40552 -0.35532866 -2.0106102 2.1265242 -1.1819 -410.40552 0 395300 -410.40552 -410.40552 -0.61234847 -0.81792544 -0.39308917 -0.6260308 -410.40552 0 395400 -410.40552 -410.40552 0.15301204 -0.16054569 0.48827429 0.13130753 -410.40552 0 395500 -410.40552 -410.40552 0.043966548 0.18497232 0.022995619 -0.076068295 -410.40552 0 395600 -410.40552 -410.40552 0.00099923672 0.0009573968 -0.00065059009 0.0026909035 -410.40552 0 395630 -410.40552 -410.40552 0.0024310243 0.0085167561 0.0031084129 -0.004332096 -410.40552 0 Loop time of 0.927 on 1 procs for 689 steps with 116 atoms 70.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.405236871 -410.405515996 -410.405515996 Force two-norm initial, final = 0.238233 8.64679e-06 Force max component initial, final = 0.19153 7.28501e-06 Final line search alpha, max atom move = 1 7.28501e-06 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79549 | 0.79549 | 0.79549 | 0.0 | 85.81 Neigh | 0.0087562 | 0.0087562 | 0.0087562 | 0.0 | 0.94 Comm | 0.03362 | 0.03362 | 0.03362 | 0.0 | 3.63 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.02 Modify | 0.00064397 | 0.00064397 | 0.00064397 | 0.0 | 0.07 Other | | 0.08835 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 22 Dangerous builds = 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 : 395630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395630 -410.40773 -410.40773 30.193469 93.801328 -57.233965 54.013042 -410.40773 0 395700 -410.40775 -410.40775 0.0057269406 0.48226687 -0.3399338 -0.12515225 -410.40775 0 395800 -410.40775 -410.40775 0.34721262 -0.18716835 1.0139742 0.214832 -410.40775 0 395900 -410.40775 -410.40775 0.025635163 0.015342668 0.0057598803 0.05580294 -410.40775 0 396000 -410.40775 -410.40775 -0.00033862223 0.0011208849 -0.0019422836 -0.00019446801 -410.40775 0 396100 -410.40775 -410.40775 -2.9754731e-07 -5.7536075e-07 -7.9063834e-07 4.7335716e-07 -410.40775 0 396117 -410.40775 -410.40775 -1.562234e-08 -1.7721696e-08 -6.1116525e-09 -2.3033671e-08 -410.40775 0 Loop time of 0.959041 on 1 procs for 487 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.407733838 -410.407752515 -410.407752515 Force two-norm initial, final = 0.10583 8.38689e-11 Force max component initial, final = 0.0802491 1.97058e-11 Final line search alpha, max atom move = 1 1.97058e-11 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82986 | 0.82986 | 0.82986 | 0.0 | 86.53 Neigh | 0.014216 | 0.014216 | 0.014216 | 0.0 | 1.48 Comm | 0.028967 | 0.028967 | 0.028967 | 0.0 | 3.02 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.01 Modify | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 0.05 Other | | 0.08542 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 4 Dangerous builds = 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 : 396117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396117 -410.38561 -410.38561 28.353413 -37.13006 -37.326156 159.51645 -410.38561 0 396200 -410.38585 -410.38585 -5.9961703 -7.6459392 -0.11768082 -10.224891 -410.38585 0 396300 -410.38585 -410.38585 0.22178812 0.41326565 0.37574766 -0.12364895 -410.38585 0 396400 -410.38585 -410.38585 0.18120102 0.59263367 0.023756008 -0.072786606 -410.38585 0 396500 -410.38585 -410.38585 0.014015199 0.15612985 -0.063692208 -0.050392048 -410.38585 0 396600 -410.38585 -410.38585 0.00039835603 0.0022878078 0.0013070663 -0.002399806 -410.38585 0 396700 -410.38585 -410.38585 4.3597686e-05 -0.00039263674 0.00030403172 0.00021939807 -410.38585 0 396800 -410.38585 -410.38585 1.2755879e-06 6.8519241e-06 -7.6468447e-06 4.6216842e-06 -410.38585 0 396900 -410.38585 -410.38585 -6.3862233e-08 -1.5111969e-07 -4.2375357e-09 -3.6229469e-08 -410.38585 0 397000 -410.38585 -410.38585 6.2221316e-09 1.0934839e-08 2.1848485e-09 5.5467076e-09 -410.38585 0 397100 -410.38585 -410.38585 1.8669506e-09 2.029581e-10 1.782951e-09 3.6149429e-09 -410.38585 0 397115 -410.38585 -410.38585 -1.2447674e-09 1.0460455e-10 -2.3143091e-09 -1.5245975e-09 -410.38585 0 Loop time of 1.40051 on 1 procs for 998 steps with 116 atoms 68.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.385609393 -410.385846368 -410.385846368 Force two-norm initial, final = 0.158442 2.60096e-12 Force max component initial, final = 0.136473 1.98007e-12 Final line search alpha, max atom move = 1 1.98007e-12 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.219 | 1.219 | 1.219 | 0.0 | 87.04 Neigh | 0.040349 | 0.040349 | 0.040349 | 0.0 | 2.88 Comm | 0.042082 | 0.042082 | 0.042082 | 0.0 | 3.00 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.00097632 | 0.00097632 | 0.00097632 | 0.0 | 0.07 Other | | 0.09788 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 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 : 397115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397115 -410.34048 -410.34048 88.47704 -119.45326 -2.592709 387.47709 -410.34048 0 397200 -410.34153 -410.34153 -2.5034976 -0.97917411 8.3486282 -14.879947 -410.34153 0 397300 -410.34154 -410.34154 4.3972679 7.3112548 1.6206606 4.2598882 -410.34154 0 397400 -410.34154 -410.34154 -0.43542858 1.2973388 -1.6335154 -0.97010919 -410.34154 0 397500 -410.34154 -410.34154 -0.19215686 -0.25841766 0.0062427333 -0.32429564 -410.34154 0 397600 -410.34154 -410.34154 -0.0030870144 0.065804224 -0.048502056 -0.026563211 -410.34154 0 397700 -410.34154 -410.34154 0.00033562878 0.00034800295 0.00029380698 0.00036507641 -410.34154 0 397726 -410.34154 -410.34154 -2.9379857e-05 -8.3652017e-05 -0.00010591326 0.0001014257 -410.34154 0 Loop time of 0.627245 on 1 procs for 611 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 = -410.340481134 -410.341537422 -410.341537422 Force two-norm initial, final = 0.372184 1.58063e-07 Force max component initial, final = 0.331512 9.06205e-08 Final line search alpha, max atom move = 1 9.06205e-08 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53456 | 0.53456 | 0.53456 | 0.0 | 85.22 Neigh | 0.020894 | 0.020894 | 0.020894 | 0.0 | 3.33 Comm | 0.017748 | 0.017748 | 0.017748 | 0.0 | 2.83 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.02 Modify | 0.0006516 | 0.0006516 | 0.0006516 | 0.0 | 0.10 Other | | 0.05325 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 50 Dangerous builds = 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 : 397726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397726 -410.27745 -410.27745 184.05693 -178.03706 34.462974 695.74488 -410.27745 0 397800 -410.27977 -410.27977 -55.053956 -126.03643 -44.066479 4.9410422 -410.27977 0 397900 -410.27981 -410.27981 -9.4477674 -14.224212 -18.441522 4.3224308 -410.27981 0 398000 -410.27981 -410.27981 -1.0166609 -0.89790247 -1.4546289 -0.69745133 -410.27981 0 398100 -410.27982 -410.27982 1.0593827 1.0327325 0.85523596 1.2901796 -410.27982 0 398200 -410.27982 -410.27982 -0.02548042 -0.0097497084 0.095911467 -0.16260302 -410.27982 0 398280 -410.27982 -410.27982 0.0085024875 0.0023207753 0.0084398534 0.014746834 -410.27982 0 Loop time of 1.0396 on 1 procs for 554 steps with 116 atoms 54.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.277451932 -410.279815302 -410.279815302 Force two-norm initial, final = 0.644924 3.48351e-05 Force max component initial, final = 0.595299 1.26156e-05 Final line search alpha, max atom move = 1 1.26156e-05 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.883 | 0.883 | 0.883 | 0.0 | 84.94 Neigh | 0.070392 | 0.070392 | 0.070392 | 0.0 | 6.77 Comm | 0.016978 | 0.016978 | 0.016978 | 0.0 | 1.63 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00050378 | 0.00050378 | 0.00050378 | 0.0 | 0.05 Other | | 0.06863 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 398280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398280 -410.20457 -410.20457 183.35557 -262.3956 10.593354 801.86897 -410.20457 0 398300 -410.20729 -410.20729 -151.31662 -266.71758 -20.939142 -166.29314 -410.20729 0 398400 -410.20761 -410.20761 10.03945 8.4206682 -3.7063185 25.404 -410.20761 0 398500 -410.20761 -410.20761 -0.28618324 -0.34452782 -0.27384666 -0.24017524 -410.20761 0 398600 -410.20761 -410.20761 -0.25390785 -0.035891503 -0.35116707 -0.37466498 -410.20761 0 398700 -410.20761 -410.20761 0.067479246 0.1491396 0.1719658 -0.11866767 -410.20761 0 398800 -410.20761 -410.20761 -2.6331764e-05 0.0016061486 0.0015102481 -0.003195392 -410.20761 0 398859 -410.20761 -410.20761 0.00015215732 0.00060987425 -8.7272254e-05 -6.6130054e-05 -410.20761 0 Loop time of 1.19445 on 1 procs for 579 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.204572205 -410.207610368 -410.207610368 Force two-norm initial, final = 0.755448 9.20251e-07 Force max component initial, final = 0.686212 5.22129e-07 Final line search alpha, max atom move = 1 5.22129e-07 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0757 | 1.0757 | 1.0757 | 0.0 | 90.06 Neigh | 0.033394 | 0.033394 | 0.033394 | 0.0 | 2.80 Comm | 0.017116 | 0.017116 | 0.017116 | 0.0 | 1.43 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00058079 | 0.00058079 | 0.00058079 | 0.0 | 0.05 Other | | 0.06749 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 46 Dangerous builds = 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 : 398859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398859 -410.1277 -410.1277 246.38576 -238.11147 78.688182 898.58057 -410.1277 0 398900 -410.13123 -410.13123 -34.630205 -35.842873 14.282272 -82.330014 -410.13123 0 399000 -410.13137 -410.13137 -3.2548732 -2.4861898 -1.2784674 -5.9999624 -410.13137 0 399100 -410.13137 -410.13137 -1.3311276 -0.14472614 -1.7460472 -2.1026095 -410.13137 0 399200 -410.13137 -410.13137 -0.57258177 -1.0002316 -0.057845334 -0.6596684 -410.13137 0 399300 -410.13137 -410.13137 0.37679078 0.39701303 0.80798361 -0.074624305 -410.13137 0 399400 -410.13137 -410.13137 0.00014548378 -0.00036194958 0.00043955331 0.00035884763 -410.13137 0 399500 -410.13137 -410.13137 5.717273e-05 6.1019001e-05 2.1608225e-05 8.8890964e-05 -410.13137 0 399600 -410.13137 -410.13137 9.7730612e-07 9.2569295e-07 1.0097399e-06 9.9648551e-07 -410.13137 0 399689 -410.13137 -410.13137 -5.5761277e-09 1.0079178e-08 -2.3277902e-08 -3.5296595e-09 -410.13137 0 Loop time of 1.09547 on 1 procs for 830 steps with 116 atoms 74.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.127697836 -410.131374159 -410.131374159 Force two-norm initial, final = 0.835326 2.203e-11 Force max component initial, final = 0.769097 1.99266e-11 Final line search alpha, max atom move = 1 1.99266e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93893 | 0.93893 | 0.93893 | 0.0 | 85.71 Neigh | 0.040888 | 0.040888 | 0.040888 | 0.0 | 3.73 Comm | 0.03529 | 0.03529 | 0.03529 | 0.0 | 3.22 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00080562 | 0.00080562 | 0.00080562 | 0.0 | 0.07 Other | | 0.07941 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 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 : 399689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399689 -410.05258 -410.05258 245.5015 -243.02658 82.988016 896.54305 -410.05258 0 399700 -410.05557 -410.05557 -133.94314 -154.63711 -99.045003 -148.14731 -410.05557 0 399800 -410.05616 -410.05616 -19.932321 -34.375382 -9.1851347 -16.236447 -410.05616 0 399900 -410.05617 -410.05617 0.27003117 0.30349562 -2.2133584 2.7199563 -410.05617 0 400000 -410.05617 -410.05617 -0.36070192 -0.491723 -0.12399305 -0.46638972 -410.05617 0 400100 -410.05617 -410.05617 -0.00035328035 -0.003310412 0.0016573469 0.0005932241 -410.05617 0 400200 -410.05617 -410.05617 -7.7143176e-05 0.0001049792 -1.1708855e-05 -0.00032469988 -410.05617 0 400300 -410.05617 -410.05617 -4.3235084e-05 -5.4436275e-05 -6.0998336e-07 -7.4658992e-05 -410.05617 0 400400 -410.05617 -410.05617 -3.9112767e-09 -9.3191408e-09 -4.6414853e-09 2.226796e-09 -410.05617 0 400500 -410.05617 -410.05617 -1.4492261e-08 -9.8306703e-09 2.0434155e-08 -5.4080267e-08 -410.05617 0 400511 -410.05617 -410.05617 -9.3373008e-09 -3.6987671e-09 -1.4444198e-08 -9.8689371e-09 -410.05617 0 Loop time of 1.16766 on 1 procs for 822 steps with 116 atoms 71.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.052583649 -410.056173577 -410.056173577 Force two-norm initial, final = 0.834259 1.82751e-11 Force max component initial, final = 0.767518 1.23675e-11 Final line search alpha, max atom move = 1 1.23675e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0271 | 1.0271 | 1.0271 | 0.0 | 87.97 Neigh | 0.029773 | 0.029773 | 0.029773 | 0.0 | 2.55 Comm | 0.039655 | 0.039655 | 0.039655 | 0.0 | 3.40 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.02 Modify | 0.00080299 | 0.00080299 | 0.00080299 | 0.0 | 0.07 Other | | 0.07009 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 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 : 400511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400511 -409.98335 -409.98335 253.9087 -185.34251 92.223243 854.84537 -409.98335 0 400600 -409.98652 -409.98652 9.025255 6.8808086 13.709144 6.4858123 -409.98652 0 400700 -409.98655 -409.98655 0.3413263 0.5618202 0.65704152 -0.19488282 -409.98655 0 400800 -409.98655 -409.98655 0.19457016 -0.18697299 0.47309456 0.2975889 -409.98655 0 400900 -409.98655 -409.98655 -1.0934215e-05 -9.5601204e-06 -1.0488575e-05 -1.2753949e-05 -409.98655 0 401000 -409.98655 -409.98655 9.824172e-09 1.1875274e-08 -1.5708194e-08 3.3305436e-08 -409.98655 0 401082 -409.98655 -409.98655 8.3622795e-10 9.4878394e-10 8.2180628e-10 7.3809362e-10 -409.98655 0 Loop time of 0.807268 on 1 procs for 571 steps with 116 atoms 74.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.983348775 -409.986550538 -409.986550538 Force two-norm initial, final = 0.786946 2.34045e-12 Force max component initial, final = 0.731984 8.12754e-13 Final line search alpha, max atom move = 1 8.12754e-13 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63968 | 0.63968 | 0.63968 | 0.0 | 79.24 Neigh | 0.030416 | 0.030416 | 0.030416 | 0.0 | 3.77 Comm | 0.017559 | 0.017559 | 0.017559 | 0.0 | 2.18 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00054598 | 0.00054598 | 0.00054598 | 0.0 | 0.07 Other | | 0.119 | | | 14.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 401082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401082 -409.92397 -409.92397 221.88014 -167.85438 80.823728 752.67107 -409.92397 0 401100 -409.92612 -409.92612 -23.134736 -26.705536 -61.60673 18.908058 -409.92612 0 401200 -409.92643 -409.92643 5.7316156 -0.03766276 7.8937173 9.3387923 -409.92643 0 401300 -409.92644 -409.92644 0.38647115 -2.3515876 1.538248 1.972753 -409.92644 0 401400 -409.92644 -409.92644 -0.10421416 -0.012468149 -0.13363175 -0.1665426 -409.92644 0 401500 -409.92644 -409.92644 -0.0039796385 -0.0038989104 -0.0037314193 -0.0043085858 -409.92644 0 401600 -409.92644 -409.92644 3.5769892e-09 1.9737607e-08 1.3748814e-08 -2.2755454e-08 -409.92644 0 401700 -409.92644 -409.92644 1.0833481e-09 -7.7912296e-10 4.360175e-09 -3.3100773e-10 -409.92644 0 401713 -409.92644 -409.92644 -2.9383793e-09 -1.1685156e-08 1.2750463e-09 1.5949712e-09 -409.92644 0 Loop time of 0.794292 on 1 procs for 631 steps with 116 atoms 82.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.923967377 -409.926435652 -409.926435652 Force two-norm initial, final = 0.693281 1.04392e-11 Force max component initial, final = 0.644644 1.00116e-11 Final line search alpha, max atom move = 1 1.00116e-11 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69059 | 0.69059 | 0.69059 | 0.0 | 86.94 Neigh | 0.02846 | 0.02846 | 0.02846 | 0.0 | 3.58 Comm | 0.018965 | 0.018965 | 0.018965 | 0.0 | 2.39 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00062799 | 0.00062799 | 0.00062799 | 0.0 | 0.08 Other | | 0.05552 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 60 Dangerous builds = 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 : 401713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401713 -409.87504 -409.87504 169.31129 -171.48483 60.022676 619.39601 -409.87504 0 401800 -409.87679 -409.87679 -16.079854 -7.2964597 -17.067226 -23.875877 -409.87679 0 401900 -409.8768 -409.8768 1.3608228 1.6039194 0.87477153 1.6037774 -409.8768 0 402000 -409.8768 -409.8768 0.21301218 -0.21967493 0.4549227 0.40378876 -409.8768 0 402051 -409.8768 -409.8768 0.0070677267 0.013425713 -0.0063069562 0.014084423 -409.8768 0 Loop time of 0.337564 on 1 procs for 338 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.875036661 -409.876801059 -409.876801059 Force two-norm initial, final = 0.575922 1.79887e-05 Force max component initial, final = 0.530609 1.20643e-05 Final line search alpha, max atom move = 1 1.20643e-05 Iterations, force evaluations = 338 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28023 | 0.28023 | 0.28023 | 0.0 | 83.01 Neigh | 0.019881 | 0.019881 | 0.019881 | 0.0 | 5.89 Comm | 0.0098159 | 0.0098159 | 0.0098159 | 0.0 | 2.91 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.00031376 | 0.00031376 | 0.00031376 | 0.0 | 0.09 Other | | 0.02727 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 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 : 402051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402051 -409.83816 -409.83816 145.47738 -119.71302 52.455495 503.68967 -409.83816 0 402100 -409.83924 -409.83924 47.720098 94.652623 -15.06488 63.572552 -409.83924 0 402200 -409.8393 -409.8393 -0.78911923 -0.26464182 0.0058531689 -2.1085691 -409.8393 0 402300 -409.8393 -409.8393 -1.2369608 -2.2001603 2.1838896 -3.6946118 -409.8393 0 402400 -409.8393 -409.8393 -1.7375975 0.33773356 -1.9918874 -3.5586387 -409.8393 0 402500 -409.8393 -409.8393 -0.10879154 0.17155332 -0.31459614 -0.18333181 -409.8393 0 402600 -409.8393 -409.8393 0.19845422 0.31498154 0.12887059 0.15151054 -409.8393 0 402700 -409.8393 -409.8393 0.0073036926 0.16426401 -0.14298874 0.00063580633 -409.8393 0 402800 -409.8393 -409.8393 0.0077281706 0.043327164 0.040978248 -0.0611209 -409.8393 0 402900 -409.8393 -409.8393 6.0711863e-05 3.0523369e-06 6.8266293e-05 0.00011081696 -409.8393 0 403000 -409.8393 -409.8393 3.7468782e-07 -2.4047439e-07 -4.1456684e-07 1.7791047e-06 -409.8393 0 403100 -409.8393 -409.8393 2.6471838e-09 -2.4273347e-10 6.8792404e-09 1.3050446e-09 -409.8393 0 403200 -409.8393 -409.8393 6.1421683e-10 -6.0360497e-09 2.2955956e-10 7.6491406e-09 -409.8393 0 403300 -409.8393 -409.8393 4.4301003e-10 9.2493248e-10 2.835993e-09 -2.4318953e-09 -409.8393 0 403336 -409.8393 -409.8393 5.1657919e-10 8.4923516e-10 7.2913561e-10 -2.8633205e-11 -409.8393 0 Loop time of 1.91627 on 1 procs for 1285 steps with 116 atoms 64.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.83816332 -409.839300199 -409.839300199 Force two-norm initial, final = 0.463029 1.44532e-12 Force max component initial, final = 0.431573 7.27835e-13 Final line search alpha, max atom move = 1 7.27835e-13 Iterations, force evaluations = 1285 2570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6437 | 1.6437 | 1.6437 | 0.0 | 85.78 Neigh | 0.012394 | 0.012394 | 0.012394 | 0.0 | 0.65 Comm | 0.049007 | 0.049007 | 0.049007 | 0.0 | 2.56 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.01 Modify | 0.001214 | 0.001214 | 0.001214 | 0.0 | 0.06 Other | | 0.2097 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 403336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403336 -409.81397 -409.81397 86.810947 -76.571242 28.786311 308.21777 -409.81397 0 403400 -409.81439 -409.81439 -2.3844027 0.22094048 -1.9059824 -5.468166 -409.81439 0 403500 -409.81439 -409.81439 1.3379781 2.3824438 1.0578926 0.57359793 -409.81439 0 403600 -409.8144 -409.8144 0.0042325787 0.044550906 0.035272349 -0.067125519 -409.8144 0 403700 -409.8144 -409.8144 0.00027309314 -0.018644683 0.0070290967 0.012434866 -409.8144 0 403800 -409.8144 -409.8144 -0.0013785997 -0.0018138652 -0.0023145516 -7.3821764e-06 -409.8144 0 403900 -409.8144 -409.8144 -9.8853822e-07 -1.10423e-06 -8.951891e-07 -9.6619556e-07 -409.8144 0 404000 -409.8144 -409.8144 2.3456809e-09 -9.3059273e-09 9.112182e-09 7.2307881e-09 -409.8144 0 404100 -409.8144 -409.8144 -5.8465888e-09 1.2266257e-08 5.9762084e-09 -3.5782232e-08 -409.8144 0 404157 -409.8144 -409.8144 -1.5027823e-09 -1.9193293e-09 8.6480596e-10 -3.4538236e-09 -409.8144 0 Loop time of 1.17239 on 1 procs for 821 steps with 116 atoms 66.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.813971565 -409.814395588 -409.814395588 Force two-norm initial, final = 0.284844 3.80859e-12 Force max component initial, final = 0.264132 2.95969e-12 Final line search alpha, max atom move = 1 2.95969e-12 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98189 | 0.98189 | 0.98189 | 0.0 | 83.75 Neigh | 0.032821 | 0.032821 | 0.032821 | 0.0 | 2.80 Comm | 0.061839 | 0.061839 | 0.061839 | 0.0 | 5.27 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.01 Modify | 0.00074935 | 0.00074935 | 0.00074935 | 0.0 | 0.06 Other | | 0.09493 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 404157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404157 -409.80268 -409.80268 86.355802 74.588041 14.513401 169.96596 -409.80268 0 404200 -409.80282 -409.80282 -1.7694541 0.022350379 -3.3127527 -2.0179599 -409.80282 0 404300 -409.80282 -409.80282 -0.026184104 -0.48820101 0.46196554 -0.052316845 -409.80282 0 404400 -409.80282 -409.80282 -0.0035976297 -0.014909434 0.056536027 -0.052419482 -409.80282 0 404500 -409.80282 -409.80282 0.0032806714 0.058522081 -0.035068772 -0.013611294 -409.80282 0 404600 -409.80282 -409.80282 0.00034956761 -0.024504886 -0.010548516 0.036102105 -409.80282 0 404700 -409.80282 -409.80282 1.3998972e-05 -4.7349901e-05 -2.2836986e-05 0.0001121838 -409.80282 0 404800 -409.80282 -409.80282 -7.8750808e-08 -1.0877718e-06 -6.885272e-07 1.5400466e-06 -409.80282 0 404900 -409.80282 -409.80282 -1.407516e-08 9.5265563e-08 -9.5867559e-08 -4.1623483e-08 -409.80282 0 404995 -409.80282 -409.80282 5.8698327e-09 1.0645598e-08 3.9456689e-09 3.0182309e-09 -409.80282 0 Loop time of 1.12214 on 1 procs for 838 steps with 116 atoms 73.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.802681437 -409.802823687 -409.802823687 Force two-norm initial, final = 0.166255 1.03316e-11 Force max component initial, final = 0.145668 9.12405e-12 Final line search alpha, max atom move = 1 9.12405e-12 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99025 | 0.99025 | 0.99025 | 0.0 | 88.25 Neigh | 0.012265 | 0.012265 | 0.012265 | 0.0 | 1.09 Comm | 0.022779 | 0.022779 | 0.022779 | 0.0 | 2.03 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00082779 | 0.00082779 | 0.00082779 | 0.0 | 0.07 Other | | 0.09585 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 404995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404995 -409.80442 -409.80442 -13.711622 -10.941169 -3.9160413 -26.277656 -409.80442 0 405000 -409.80443 -409.80443 -6.7812667 10.763439 -10.335042 -20.772196 -409.80443 0 405100 -409.80443 -409.80443 -0.47624852 -1.7553979 0.79583426 -0.4691819 -409.80443 0 405200 -409.80443 -409.80443 -0.3089997 -1.3496861 -0.29563423 0.71832119 -409.80443 0 405300 -409.80443 -409.80443 0.52788624 0.832444 0.027109829 0.7241049 -409.80443 0 405400 -409.80443 -409.80443 -0.001714798 0.0035833515 0.0036051143 -0.01233286 -409.80443 0 405500 -409.80443 -409.80443 6.0077619e-05 8.3325434e-05 3.5972463e-05 6.093496e-05 -409.80443 0 405600 -409.80443 -409.80443 -1.1778721e-06 -1.1882545e-06 -1.8154546e-06 -5.2990724e-07 -409.80443 0 405700 -409.80443 -409.80443 -6.2690439e-08 -5.5439711e-08 -8.7350951e-08 -4.5280656e-08 -409.80443 0 405800 -409.80443 -409.80443 -6.5916906e-09 -4.9259956e-09 -8.3364796e-09 -6.5125965e-09 -409.80443 0 405844 -409.80443 -409.80443 1.7776243e-10 5.8032031e-09 -6.9887092e-11 -5.2000287e-09 -409.80443 0 Loop time of 0.997088 on 1 procs for 849 steps with 116 atoms 85.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.804416526 -409.804429489 -409.804429489 Force two-norm initial, final = 0.0282373 6.82502e-12 Force max component initial, final = 0.0225228 4.97394e-12 Final line search alpha, max atom move = 1 4.97394e-12 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86832 | 0.86832 | 0.86832 | 0.0 | 87.09 Neigh | 0.0042369 | 0.0042369 | 0.0042369 | 0.0 | 0.42 Comm | 0.023165 | 0.023165 | 0.023165 | 0.0 | 2.32 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.02 Modify | 0.00087571 | 0.00087571 | 0.00087571 | 0.0 | 0.09 Other | | 0.1003 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 405844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405844 -409.81941 -409.81941 -84.5346 -34.58295 -19.272393 -199.74846 -409.81941 0 405900 -409.8196 -409.8196 22.372005 2.5003648 33.60521 31.010441 -409.8196 0 406000 -409.8196 -409.8196 -0.31455324 2.0822916 -1.1098814 -1.9160699 -409.8196 0 406100 -409.8196 -409.8196 0.24213988 0.46910062 0.0010872644 0.25623175 -409.8196 0 406200 -409.8196 -409.8196 0.053916899 0.063770671 0.040979894 0.057000133 -409.8196 0 406217 -409.8196 -409.8196 0.0039571853 -0.0067949145 0.017725416 0.0009410549 -409.8196 0 Loop time of 0.34858 on 1 procs for 373 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.819412406 -409.81960022 -409.81960022 Force two-norm initial, final = 0.182295 1.83458e-05 Force max component initial, final = 0.171204 1.5191e-05 Final line search alpha, max atom move = 1 1.5191e-05 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29694 | 0.29694 | 0.29694 | 0.0 | 85.18 Neigh | 0.012886 | 0.012886 | 0.012886 | 0.0 | 3.70 Comm | 0.0099289 | 0.0099289 | 0.0099289 | 0.0 | 2.85 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.09 Other | | 0.02847 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 30 Dangerous builds = 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 : 406217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406217 -409.84713 -409.84713 -90.396109 88.421048 -32.044038 -327.56534 -409.84713 0 406300 -409.84763 -409.84763 -1.5852938 -0.0087404327 -5.2110197 0.46387883 -409.84763 0 406400 -409.84764 -409.84764 2.5323293 2.4062524 3.0103115 2.180424 -409.84764 0 406500 -409.84764 -409.84764 -0.3696345 -0.25307263 -0.25443786 -0.60139302 -409.84764 0 406600 -409.84764 -409.84764 0.13375431 0.093340727 0.18101597 0.12690625 -409.84764 0 406700 -409.84764 -409.84764 0.0053705675 0.001632243 0.0050529932 0.0094264661 -409.84764 0 406800 -409.84764 -409.84764 7.8986084e-06 2.3927756e-05 -6.1716583e-05 6.1484652e-05 -409.84764 0 406900 -409.84764 -409.84764 -1.0133769e-06 -1.3263547e-06 -1.3445986e-06 -3.6917751e-07 -409.84764 0 407000 -409.84764 -409.84764 1.4014909e-08 -3.0999287e-08 3.1815664e-08 4.1228349e-08 -409.84764 0 407100 -409.84764 -409.84764 -7.7589889e-11 -1.0713676e-09 7.1484156e-09 -6.3098177e-09 -409.84764 0 407165 -409.84764 -409.84764 -2.5974364e-10 1.9890898e-10 -1.7556461e-10 -8.0257528e-10 -409.84764 0 Loop time of 1.35583 on 1 procs for 948 steps with 116 atoms 69.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.847131173 -409.847636803 -409.847636803 Force two-norm initial, final = 0.304393 1.41785e-12 Force max component initial, final = 0.280733 6.87861e-13 Final line search alpha, max atom move = 1 6.87861e-13 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2073 | 1.2073 | 1.2073 | 0.0 | 89.05 Neigh | 0.02178 | 0.02178 | 0.02178 | 0.0 | 1.61 Comm | 0.042984 | 0.042984 | 0.042984 | 0.0 | 3.17 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00095296 | 0.00095296 | 0.00095296 | 0.0 | 0.07 Other | | 0.08263 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 48 Dangerous builds = 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 : 407165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407165 -409.8865 -409.8865 -126.33649 131.56405 -44.094964 -466.47857 -409.8865 0 407200 -409.88746 -409.88746 -56.017618 -85.731457 -36.851946 -45.46945 -409.88746 0 407300 -409.88752 -409.88752 -1.7119931 -4.2721533 -4.6818176 3.8179916 -409.88752 0 407400 -409.88752 -409.88752 -0.88672706 -1.1044099 -0.10570741 -1.4500639 -409.88752 0 407500 -409.88752 -409.88752 -0.3938377 -0.043974878 -1.3858936 0.24835539 -409.88752 0 407600 -409.88752 -409.88752 -0.090935161 -0.066534847 -0.10998551 -0.096285122 -409.88752 0 407700 -409.88752 -409.88752 -0.049591798 -0.028644192 -0.071654357 -0.048476844 -409.88752 0 407800 -409.88752 -409.88752 -0.020895768 -0.04283044 0.0075884482 -0.027445311 -409.88752 0 407900 -409.88752 -409.88752 -8.1144348e-05 -0.0036458824 0.0035241394 -0.00012169011 -409.88752 0 407952 -409.88752 -409.88752 2.7299053e-07 2.6340546e-06 -3.0475356e-06 1.2324526e-06 -409.88752 0 Loop time of 0.772408 on 1 procs for 787 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.886496968 -409.887523923 -409.887523923 Force two-norm initial, final = 0.434512 3.66628e-09 Force max component initial, final = 0.399746 2.61129e-09 Final line search alpha, max atom move = 1 2.61129e-09 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65637 | 0.65637 | 0.65637 | 0.0 | 84.98 Neigh | 0.026644 | 0.026644 | 0.026644 | 0.0 | 3.45 Comm | 0.022282 | 0.022282 | 0.022282 | 0.0 | 2.88 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00075221 | 0.00075221 | 0.00075221 | 0.0 | 0.10 Other | | 0.06621 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 407952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407952 -409.93667 -409.93667 -158.44581 168.79683 -55.217382 -588.91689 -409.93667 0 408000 -409.93826 -409.93826 12.353596 -2.0605886 -0.75222017 39.873596 -409.93826 0 408100 -409.93833 -409.93833 1.9520515 2.4986614 1.808907 1.548586 -409.93833 0 408200 -409.93834 -409.93834 -0.28104519 -0.5154739 0.18816215 -0.51582383 -409.93834 0 408278 -409.93834 -409.93834 0.011182899 -0.059757071 0.11787142 -0.024565651 -409.93834 0 Loop time of 0.520244 on 1 procs for 326 steps with 116 atoms 67.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.936668581 -409.938336106 -409.938336106 Force two-norm initial, final = 0.549262 0.000117959 Force max component initial, final = 0.504601 0.000100982 Final line search alpha, max atom move = 1 0.000100982 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41463 | 0.41463 | 0.41463 | 0.0 | 79.70 Neigh | 0.037999 | 0.037999 | 0.037999 | 0.0 | 7.30 Comm | 0.023861 | 0.023861 | 0.023861 | 0.0 | 4.59 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.01 Modify | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.06 Other | | 0.04339 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 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 : 408278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408278 -409.99663 -409.99663 -206.15522 158.71447 -74.152449 -703.02767 -409.99663 0 408300 -409.99881 -409.99881 -50.421516 -37.831969 -65.317509 -48.115069 -409.99881 0 408400 -409.99905 -409.99905 -5.5219579 -5.9794973 -7.7779454 -2.8084311 -409.99905 0 408500 -409.99905 -409.99905 1.5379542 -0.51907359 1.3304696 3.8024667 -409.99905 0 408600 -409.99905 -409.99905 0.16065486 -0.069107811 0.27119094 0.27988144 -409.99905 0 408700 -409.99905 -409.99905 0.2655065 0.22066961 0.30208328 0.2737666 -409.99905 0 408718 -409.99905 -409.99905 0.04627375 0.083263429 -0.030353793 0.085911613 -409.99905 0 Loop time of 0.497335 on 1 procs for 440 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.996627956 -409.999050721 -409.999050721 Force two-norm initial, final = 0.648032 0.000107687 Force max component initial, final = 0.602272 7.36066e-05 Final line search alpha, max atom move = 1 7.36066e-05 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42131 | 0.42131 | 0.42131 | 0.0 | 84.71 Neigh | 0.026199 | 0.026199 | 0.026199 | 0.0 | 5.27 Comm | 0.013004 | 0.013004 | 0.013004 | 0.0 | 2.61 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.08 Other | | 0.03633 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 59 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 408718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408718 -410.06566 -410.06566 -274.33538 146.83133 -81.935888 -887.90158 -410.06566 0 408800 -410.06909 -410.06909 7.0761879 12.723489 17.191389 -8.6863146 -410.06909 0 408900 -410.06913 -410.06913 0.43250603 1.5804803 2.1067078 -2.3896701 -410.06913 0 409000 -410.06913 -410.06913 -0.12125717 -0.090580772 -0.20949195 -0.063698795 -410.06913 0 409100 -410.06913 -410.06913 0.0022222089 0.010235967 0.013848136 -0.017417477 -410.06913 0 409200 -410.06913 -410.06913 3.7925697e-06 -8.6781269e-06 1.9814071e-05 2.4176498e-07 -410.06913 0 409300 -410.06913 -410.06913 1.583871e-07 2.7670193e-07 6.2706249e-08 1.3575314e-07 -410.06913 0 409400 -410.06913 -410.06913 3.5837749e-08 -9.6781125e-09 4.1328414e-08 7.5862946e-08 -410.06913 0 409500 -410.06913 -410.06913 -1.676943e-08 -3.0108168e-08 -5.6898934e-09 -1.4510229e-08 -410.06913 0 409600 -410.06913 -410.06913 -7.9569936e-10 -8.3302651e-10 -3.2426505e-10 -1.2298065e-09 -410.06913 0 409642 -410.06913 -410.06913 -3.3580882e-09 -1.4906873e-09 3.0748374e-09 -1.1658415e-08 -410.06913 0 Loop time of 1.15502 on 1 procs for 924 steps with 116 atoms 77.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.065662936 -410.06912971 -410.06912971 Force two-norm initial, final = 0.803693 1.0496e-11 Force max component initial, final = 0.760488 9.98683e-12 Final line search alpha, max atom move = 1 9.98683e-12 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98983 | 0.98983 | 0.98983 | 0.0 | 85.70 Neigh | 0.062494 | 0.062494 | 0.062494 | 0.0 | 5.41 Comm | 0.025735 | 0.025735 | 0.025735 | 0.0 | 2.23 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00084591 | 0.00084591 | 0.00084591 | 0.0 | 0.07 Other | | 0.07594 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19474 ave 19474 max 19474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19474 Ave neighs/atom = 167.879 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 : 409642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409642 -410.14127 -410.14127 -274.44776 187.29201 -74.720959 -935.91434 -410.14127 0 409700 -410.14497 -410.14497 26.411131 18.004206 61.682682 -0.45349613 -410.14497 0 409800 -410.1451 -410.1451 -0.064041728 -5.1259847 -1.0840832 6.0179427 -410.1451 0 409900 -410.1451 -410.1451 0.052231682 0.033778833 0.077235271 0.04568094 -410.1451 0 410000 -410.1451 -410.1451 0.001803538 -0.00044160274 0.0014027788 0.004449438 -410.1451 0 410100 -410.1451 -410.1451 -4.0235813e-05 -0.00025764765 -0.0001791622 0.00031610241 -410.1451 0 410200 -410.1451 -410.1451 -1.0079724e-06 -7.9554715e-07 -1.1532581e-06 -1.075112e-06 -410.1451 0 410300 -410.1451 -410.1451 1.4658867e-08 2.5496443e-08 1.0926346e-08 7.5538108e-09 -410.1451 0 410330 -410.1451 -410.1451 -4.165158e-09 -4.0155917e-09 -2.5088309e-09 -5.9710513e-09 -410.1451 0 Loop time of 0.945495 on 1 procs for 688 steps with 116 atoms 70.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.141267385 -410.145100138 -410.145100138 Force two-norm initial, final = 0.851137 7.78966e-12 Force max component initial, final = 0.801399 5.11378e-12 Final line search alpha, max atom move = 1 5.11378e-12 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74222 | 0.74222 | 0.74222 | 0.0 | 78.50 Neigh | 0.079947 | 0.079947 | 0.079947 | 0.0 | 8.46 Comm | 0.036064 | 0.036064 | 0.036064 | 0.0 | 3.81 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00064182 | 0.00064182 | 0.00064182 | 0.0 | 0.07 Other | | 0.08649 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 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 : 410330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410330 -410.21837 -410.21837 -210.10623 233.25181 -43.926389 -819.6441 -410.21837 0 410400 -410.22168 -410.22168 -5.800725 7.8949338 -22.069506 -3.2276027 -410.22168 0 410500 -410.22175 -410.22175 -1.0638454 -1.7759757 -1.541121 0.12556063 -410.22175 0 410600 -410.22175 -410.22175 0.10019709 -0.32897195 1.2279805 -0.59841731 -410.22175 0 410700 -410.22175 -410.22175 0.34636488 0.47452664 0.24501743 0.31955059 -410.22175 0 410800 -410.22175 -410.22175 -0.0085605237 -0.0051530533 -0.011642585 -0.0088859329 -410.22175 0 410874 -410.22175 -410.22175 -5.1116288e-06 8.1890293e-05 -7.9681712e-05 -1.7543467e-05 -410.22175 0 Loop time of 0.721041 on 1 procs for 544 steps with 116 atoms 74.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.218371655 -410.221750006 -410.221750006 Force two-norm initial, final = 0.762998 1.18167e-07 Force max component initial, final = 0.701661 7.00705e-08 Final line search alpha, max atom move = 1 7.00705e-08 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59929 | 0.59929 | 0.59929 | 0.0 | 83.12 Neigh | 0.060942 | 0.060942 | 0.060942 | 0.0 | 8.45 Comm | 0.016005 | 0.016005 | 0.016005 | 0.0 | 2.22 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00052142 | 0.00052142 | 0.00052142 | 0.0 | 0.07 Other | | 0.04418 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 410874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410874 -410.29048 -410.29048 -178.18414 224.78795 -16.499997 -742.84038 -410.29048 0 410900 -410.2929 -410.2929 -17.943381 -13.448253 -77.239246 36.857356 -410.2929 0 411000 -410.29331 -410.29331 0.14797562 4.8491956 -3.5304833 -0.87478544 -410.29331 0 411100 -410.29331 -410.29331 -0.84412436 -0.5537131 -1.1219709 -0.85668912 -410.29331 0 411200 -410.29331 -410.29331 -0.009381634 0.0015066645 -0.013455777 -0.01619579 -410.29331 0 411272 -410.29331 -410.29331 -6.1111629e-07 -0.0003765212 0.00014416831 0.00023051954 -410.29331 0 Loop time of 0.527626 on 1 procs for 398 steps with 116 atoms 72.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.290484102 -410.293314746 -410.293314746 Force two-norm initial, final = 0.694537 1.43769e-06 Force max component initial, final = 0.635781 3.22122e-07 Final line search alpha, max atom move = 1 3.22122e-07 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41727 | 0.41727 | 0.41727 | 0.0 | 79.08 Neigh | 0.051151 | 0.051151 | 0.051151 | 0.0 | 9.69 Comm | 0.011536 | 0.011536 | 0.011536 | 0.0 | 2.19 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.0003655 | 0.0003655 | 0.0003655 | 0.0 | 0.07 Other | | 0.04723 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 411272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411272 -410.35088 -410.35088 -139.12183 167.66527 -39.120443 -545.91033 -410.35088 0 411300 -410.35255 -410.35255 7.5907116 -80.63644 91.3846 12.023974 -410.35255 0 411400 -410.35277 -410.35277 1.6513166 2.8431636 1.8690779 0.24170815 -410.35277 0 411500 -410.35278 -410.35278 1.8260694 3.6966426 0.53024952 1.2513159 -410.35278 0 411600 -410.35278 -410.35278 -0.0032951923 -0.027956181 0.011125793 0.006944811 -410.35278 0 411696 -410.35278 -410.35278 1.5182418e-05 1.8147382e-05 1.5063207e-05 1.2336665e-05 -410.35278 0 Loop time of 0.754949 on 1 procs for 424 steps with 116 atoms 59.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.350875775 -410.352775385 -410.352775385 Force two-norm initial, final = 0.518016 4.96595e-08 Force max component initial, final = 0.467156 1.5524e-08 Final line search alpha, max atom move = 1 1.5524e-08 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63834 | 0.63834 | 0.63834 | 0.0 | 84.55 Neigh | 0.033278 | 0.033278 | 0.033278 | 0.0 | 4.41 Comm | 0.013859 | 0.013859 | 0.013859 | 0.0 | 1.84 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00043392 | 0.00043392 | 0.00043392 | 0.0 | 0.06 Other | | 0.06896 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 69 Dangerous builds = 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 : 411696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411696 -410.39323 -410.39323 -78.080269 108.76883 -4.1881156 -338.82152 -410.39323 0 411700 -410.3938 -410.3938 65.856253 63.820427 316.85235 -183.10402 -410.3938 0 411800 -410.39411 -410.39411 -13.111452 -14.898092 -6.5642294 -17.872034 -410.39411 0 411900 -410.39411 -410.39411 2.6171465 2.1863381 1.9353742 3.7297272 -410.39411 0 412000 -410.39411 -410.39411 -0.087456892 0.27077577 -1.1830802 0.64993378 -410.39411 0 412100 -410.39411 -410.39411 0.33098354 0.41814832 0.46698569 0.1078166 -410.39411 0 412200 -410.39411 -410.39411 -0.023588271 0.17687291 -0.29899983 0.051362109 -410.39411 0 412300 -410.39411 -410.39411 0.026005711 -0.0024543165 0.057912575 0.022558875 -410.39411 0 412400 -410.39411 -410.39411 0.00039448221 0.047159171 -0.014340086 -0.031635638 -410.39411 0 412499 -410.39411 -410.39411 -3.0550178e-06 0.00015613426 -0.00014975302 -1.5546297e-05 -410.39411 0 Loop time of 1.0502 on 1 procs for 803 steps with 116 atoms 73.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.393231822 -410.394113229 -410.394113229 Force two-norm initial, final = 0.325441 1.86087e-07 Force max component initial, final = 0.2899 1.33562e-07 Final line search alpha, max atom move = 1 1.33562e-07 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86881 | 0.86881 | 0.86881 | 0.0 | 82.73 Neigh | 0.031528 | 0.031528 | 0.031528 | 0.0 | 3.00 Comm | 0.033126 | 0.033126 | 0.033126 | 0.0 | 3.15 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.0007 | 0.0007 | 0.0007 | 0.0 | 0.07 Other | | 0.1159 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 412499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412499 -410.41246 -410.41246 -7.7774514 33.541184 36.814709 -93.688247 -410.41246 0 412500 -410.41246 -410.41246 18.326048 8.3961067 6.8498845 39.732151 -410.41246 0 412600 -410.41258 -410.41258 -0.81242215 -0.74849925 0.85800192 -2.5467691 -410.41258 0 412700 -410.41258 -410.41258 -0.39389046 -0.15409684 -0.34200674 -0.6855678 -410.41258 0 412800 -410.41258 -410.41258 -0.23811705 -0.38593189 -0.32502335 -0.0033958942 -410.41258 0 412900 -410.41258 -410.41258 0.015861831 0.10064754 -0.062718039 0.0096559919 -410.41258 0 413000 -410.41258 -410.41258 0.0115563 0.018498062 0.0047691498 0.011401688 -410.41258 0 413100 -410.41258 -410.41258 1.7782721e-05 -4.8506826e-06 -6.8654631e-06 6.5064308e-05 -410.41258 0 413200 -410.41258 -410.41258 -5.7908689e-07 -1.2124023e-06 -4.5685316e-07 -6.8005179e-08 -410.41258 0 413252 -410.41258 -410.41258 -1.7605696e-06 -2.5073736e-06 -2.6891282e-06 -8.5207101e-08 -410.41258 0 Loop time of 1.42004 on 1 procs for 753 steps with 116 atoms 53.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.412458978 -410.41257713 -410.41257713 Force two-norm initial, final = 0.10298 3.15868e-09 Force max component initial, final = 0.0801545 2.30062e-09 Final line search alpha, max atom move = 1 2.30062e-09 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2295 | 1.2295 | 1.2295 | 0.0 | 86.58 Neigh | 0.0069649 | 0.0069649 | 0.0069649 | 0.0 | 0.49 Comm | 0.058144 | 0.058144 | 0.058144 | 0.0 | 4.09 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00080299 | 0.00080299 | 0.00080299 | 0.0 | 0.06 Other | | 0.1244 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 413252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413252 -410.40607 -410.40607 -10.367574 -114.41557 41.3952 41.917649 -410.40607 0 413300 -410.4061 -410.4061 1.1530004 1.6013131 1.5265668 0.33112122 -410.4061 0 413400 -410.4061 -410.4061 -1.3276721 -1.5289274 -1.3923224 -1.0617667 -410.4061 0 413500 -410.4061 -410.4061 -1.1227934 -1.0123045 -1.3595717 -0.99650388 -410.4061 0 413600 -410.4061 -410.4061 -0.81512524 -0.74425686 -0.9753609 -0.72575795 -410.4061 0 413700 -410.4061 -410.4061 0.017949657 0.045883446 0.011273134 -0.0033076083 -410.4061 0 413800 -410.4061 -410.4061 0.0014606998 0.0014461775 0.00090897689 0.0020269451 -410.4061 0 413900 -410.4061 -410.4061 0.0010187609 0.0015576038 0.00067787088 0.00082080795 -410.4061 0 413970 -410.4061 -410.4061 9.1850375e-08 5.1996041e-07 -1.9186582e-07 -5.254346e-08 -410.4061 0 Loop time of 0.891466 on 1 procs for 718 steps with 116 atoms 82.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.406066467 -410.406103593 -410.406103593 Force two-norm initial, final = 0.11243 1.05456e-08 Force max component initial, final = 0.0978866 2.76655e-09 Final line search alpha, max atom move = 1 2.76655e-09 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74968 | 0.74968 | 0.74968 | 0.0 | 84.10 Neigh | 0.0056405 | 0.0056405 | 0.0056405 | 0.0 | 0.63 Comm | 0.05298 | 0.05298 | 0.05298 | 0.0 | 5.94 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 0.08 Other | | 0.0823 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 413970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413970 -410.37699 -410.37699 18.442896 -206.36383 50.213384 211.47914 -410.37699 0 414000 -410.37734 -410.37734 34.379724 2.9503495 52.34232 47.846502 -410.37734 0 414100 -410.37736 -410.37736 0.29402597 1.0906224 1.459893 -1.6684375 -410.37736 0 414200 -410.37736 -410.37736 1.3041031 1.5003501 1.265414 1.1465451 -410.37736 0 414300 -410.37736 -410.37736 -0.063993897 0.082240244 -0.011159582 -0.26306235 -410.37736 0 414400 -410.37736 -410.37736 0.0014134021 0.0029366323 0.0036552128 -0.0023516387 -410.37736 0 414500 -410.37736 -410.37736 7.1319572e-05 0.0001179659 0.00014837897 -5.2386147e-05 -410.37736 0 414600 -410.37736 -410.37736 4.7770674e-06 1.0622041e-05 -8.0716627e-07 4.5163276e-06 -410.37736 0 414700 -410.37736 -410.37736 -9.497263e-08 1.3951642e-06 -1.4354061e-06 -2.4467591e-07 -410.37736 0 414800 -410.37736 -410.37736 1.0554674e-08 3.1992541e-08 -1.172006e-08 1.1391542e-08 -410.37736 0 414890 -410.37736 -410.37736 1.0036159e-08 6.9555938e-09 1.2925729e-08 1.0227153e-08 -410.37736 0 Loop time of 1.07667 on 1 procs for 920 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.376989997 -410.377359678 -410.377359678 Force two-norm initial, final = 0.268761 1.54899e-11 Force max component initial, final = 0.180928 1.10578e-11 Final line search alpha, max atom move = 1 1.10578e-11 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93651 | 0.93651 | 0.93651 | 0.0 | 86.98 Neigh | 0.01045 | 0.01045 | 0.01045 | 0.0 | 0.97 Comm | 0.027234 | 0.027234 | 0.027234 | 0.0 | 2.53 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.02 Modify | 0.0010443 | 0.0010443 | 0.0010443 | 0.0 | 0.10 Other | | 0.1012 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 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 : 414890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414890 -410.32915 -410.32915 95.726665 -239.56436 104.57922 422.16514 -410.32915 0 414900 -410.33017 -410.33017 58.87053 -6.0690661 135.5015 47.17916 -410.33017 0 415000 -410.33036 -410.33036 8.7889871 22.400229 7.6780168 -3.7112847 -410.33036 0 415100 -410.33037 -410.33037 -0.82561369 -0.062532883 -1.0868203 -1.3274879 -410.33037 0 415200 -410.33037 -410.33037 -0.58004416 -0.56114701 -0.32277191 -0.85621356 -410.33037 0 415300 -410.33037 -410.33037 0.20383229 0.18108409 0.16557822 0.26483455 -410.33037 0 415400 -410.33037 -410.33037 0.0064815636 0.10315972 0.0062815098 -0.089996537 -410.33037 0 415500 -410.33037 -410.33037 0.00067167196 0.00052217118 -0.0048463891 0.0063392338 -410.33037 0 415600 -410.33037 -410.33037 5.2666094e-07 0.00027410038 -0.000307684 3.5163596e-05 -410.33037 0 415700 -410.33037 -410.33037 9.6829222e-08 -8.3402933e-07 -5.4789512e-07 1.6724121e-06 -410.33037 0 415800 -410.33037 -410.33037 6.6820777e-08 9.3274851e-08 5.1252419e-08 5.593506e-08 -410.33037 0 415844 -410.33037 -410.33037 -4.5596251e-09 -2.3463292e-09 1.3989283e-12 -1.1333945e-08 -410.33037 0 Loop time of 1.15202 on 1 procs for 954 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.32915158 -410.330365925 -410.330365925 Force two-norm initial, final = 0.448235 1.04577e-11 Force max component initial, final = 0.361184 9.69551e-12 Final line search alpha, max atom move = 1 9.69551e-12 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99664 | 0.99664 | 0.99664 | 0.0 | 86.51 Neigh | 0.028963 | 0.028963 | 0.028963 | 0.0 | 2.51 Comm | 0.030341 | 0.030341 | 0.030341 | 0.0 | 2.63 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.02 Modify | 0.0010343 | 0.0010343 | 0.0010343 | 0.0 | 0.09 Other | | 0.09483 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 415844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415844 -410.2689 -410.2689 172.98861 -263.65357 122.91859 659.70081 -410.2689 0 415900 -410.27103 -410.27103 8.5754118 2.8617788 10.144026 12.720431 -410.27103 0 416000 -410.27109 -410.27109 -0.32542201 -0.98284475 0.64705066 -0.64047195 -410.27109 0 416100 -410.27109 -410.27109 -0.45528222 -0.44454188 -0.43519496 -0.48610982 -410.27109 0 416200 -410.27109 -410.27109 -0.0075312124 0.1330247 0.17156826 -0.3271866 -410.27109 0 416300 -410.27109 -410.27109 -0.00016396596 -0.00012655044 -0.00024043105 -0.0001249164 -410.27109 0 416400 -410.27109 -410.27109 -5.719403e-08 -2.104356e-07 1.3027695e-07 -9.1423443e-08 -410.27109 0 416500 -410.27109 -410.27109 6.4233042e-09 2.4990582e-08 -8.7868725e-09 3.0662032e-09 -410.27109 0 416600 -410.27109 -410.27109 -1.529992e-09 -1.8901308e-09 1.7042355e-09 -4.4040807e-09 -410.27109 0 416601 -410.27109 -410.27109 3.5484155e-09 4.045527e-09 5.2463506e-09 1.3533687e-09 -410.27109 0 Loop time of 1.19131 on 1 procs for 757 steps with 116 atoms 66.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.26890232 -410.27108813 -410.27108813 Force two-norm initial, final = 0.644511 5.95102e-12 Force max component initial, final = 0.564457 4.48912e-12 Final line search alpha, max atom move = 1 4.48912e-12 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0447 | 1.0447 | 1.0447 | 0.0 | 87.70 Neigh | 0.029337 | 0.029337 | 0.029337 | 0.0 | 2.46 Comm | 0.035245 | 0.035245 | 0.035245 | 0.0 | 2.96 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00078726 | 0.00078726 | 0.00078726 | 0.0 | 0.07 Other | | 0.08105 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 416601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416601 -410.22798 -410.22798 129.72887 22.470235 -103.53239 470.24878 -410.22798 0 416700 -410.22902 -410.22902 7.7509164 12.068638 9.9880201 1.1960911 -410.22902 0 416800 -410.22902 -410.22902 1.5493665 2.0084873 0.17529335 2.4643189 -410.22902 0 416900 -410.22902 -410.22902 0.41438785 1.0262905 -0.10289776 0.31977083 -410.22902 0 417000 -410.22902 -410.22902 -0.0018933893 -0.013893565 -0.03779174 0.046005136 -410.22902 0 417100 -410.22902 -410.22902 0.0022404647 0.0020286022 0.00046724497 0.0042255469 -410.22902 0 417107 -410.22902 -410.22902 7.4538334e-05 0.00068178865 0.0023038736 -0.0027620473 -410.22902 0 Loop time of 1.04309 on 1 procs for 506 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.227978012 -410.229024268 -410.229024268 Force two-norm initial, final = 0.432143 3.15418e-06 Force max component initial, final = 0.402418 2.36339e-06 Final line search alpha, max atom move = 1 2.36339e-06 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90014 | 0.90014 | 0.90014 | 0.0 | 86.30 Neigh | 0.036682 | 0.036682 | 0.036682 | 0.0 | 3.52 Comm | 0.043949 | 0.043949 | 0.043949 | 0.0 | 4.21 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00050068 | 0.00050068 | 0.00050068 | 0.0 | 0.05 Other | | 0.06173 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 417107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417107 -410.15585 -410.15585 220.72933 -262.16048 112.42644 811.92203 -410.15585 0 417200 -410.1589 -410.1589 1.9792426 -2.803756 1.9647537 6.7767303 -410.1589 0 417300 -410.15892 -410.15892 -0.36784484 0.081118525 -1.0794566 -0.10519647 -410.15892 0 417400 -410.15892 -410.15892 -0.17286419 -0.39531015 -0.032125137 -0.091157272 -410.15892 0 417500 -410.15892 -410.15892 -7.6020394e-05 -0.00030573574 4.2965369e-05 3.4709186e-05 -410.15892 0 417582 -410.15892 -410.15892 -1.5459451e-07 1.4281435e-06 -1.3919044e-06 -5.0002264e-07 -410.15892 0 Loop time of 0.949441 on 1 procs for 475 steps with 116 atoms 58.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.155852727 -410.158915805 -410.158915805 Force two-norm initial, final = 0.769352 2.81344e-09 Force max component initial, final = 0.694885 1.22283e-09 Final line search alpha, max atom move = 1 1.22283e-09 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78346 | 0.78346 | 0.78346 | 0.0 | 82.52 Neigh | 0.059117 | 0.059117 | 0.059117 | 0.0 | 6.23 Comm | 0.016547 | 0.016547 | 0.016547 | 0.0 | 1.74 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.00052953 | 0.00052953 | 0.00052953 | 0.0 | 0.06 Other | | 0.08971 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 53 Dangerous builds = 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 : 417582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417582 -410.08716 -410.08716 218.58637 -256.18919 109.31286 802.63543 -410.08716 0 417600 -410.08972 -410.08972 -63.915855 -42.9369 -84.389024 -64.42164 -410.08972 0 417700 -410.09009 -410.09009 2.3554614 7.2179417 10.627636 -10.779193 -410.09009 0 417800 -410.09009 -410.09009 -0.015238843 -0.35373701 0.24806614 0.05995434 -410.09009 0 417900 -410.09009 -410.09009 0.21920964 0.14628349 0.17956407 0.33178136 -410.09009 0 418000 -410.09009 -410.09009 -0.018484275 -0.0070467659 -0.0063459278 -0.042060132 -410.09009 0 418100 -410.09009 -410.09009 3.0352142e-05 0.00092868335 0.001629079 -0.0024667059 -410.09009 0 418121 -410.09009 -410.09009 6.0358505e-06 7.5940753e-06 3.2271751e-05 -2.1758275e-05 -410.09009 0 Loop time of 0.70111 on 1 procs for 539 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.087157985 -410.090091309 -410.090091309 Force two-norm initial, final = 0.759087 5.44617e-08 Force max component initial, final = 0.687071 2.76288e-08 Final line search alpha, max atom move = 1 2.76288e-08 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60841 | 0.60841 | 0.60841 | 0.0 | 86.78 Neigh | 0.024774 | 0.024774 | 0.024774 | 0.0 | 3.53 Comm | 0.016974 | 0.016974 | 0.016974 | 0.0 | 2.42 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00059867 | 0.00059867 | 0.00059867 | 0.0 | 0.09 Other | | 0.05024 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 50 Dangerous builds = 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 : 418121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418121 -410.02443 -410.02443 227.49428 -188.26242 111.53849 759.20675 -410.02443 0 418200 -410.02698 -410.02698 7.3577551 1.7464741 20.681949 -0.35515743 -410.02698 0 418300 -410.02701 -410.02701 -0.19428288 1.6169669 0.66600692 -2.8658225 -410.02701 0 418400 -410.02701 -410.02701 -0.040982674 -0.22506184 0.12143485 -0.019321036 -410.02701 0 418500 -410.02701 -410.02701 -0.040657458 -0.036667686 -0.043914261 -0.041390429 -410.02701 0 418590 -410.02701 -410.02701 -0.0029580706 0.0011159624 -0.0047371168 -0.0052530574 -410.02701 0 Loop time of 0.747431 on 1 procs for 469 steps with 116 atoms 70.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.024432517 -410.027006543 -410.027006543 Force two-norm initial, final = 0.706358 7.88331e-06 Force max component initial, final = 0.650025 4.49709e-06 Final line search alpha, max atom move = 1 4.49709e-06 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65583 | 0.65583 | 0.65583 | 0.0 | 87.74 Neigh | 0.028997 | 0.028997 | 0.028997 | 0.0 | 3.88 Comm | 0.01582 | 0.01582 | 0.01582 | 0.0 | 2.12 Output | 8.2493e-05 | 8.2493e-05 | 8.2493e-05 | 0.0 | 0.01 Modify | 0.00050974 | 0.00050974 | 0.00050974 | 0.0 | 0.07 Other | | 0.04619 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 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 : 418590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418590 -409.97159 -409.97159 194.30248 -164.6972 92.897488 654.70717 -409.97159 0 418600 -409.97313 -409.97313 226.87337 200.12136 260.10349 220.39526 -409.97313 0 418700 -409.97347 -409.97347 -8.32275 -31.852891 -25.398832 32.283472 -409.97347 0 418800 -409.97349 -409.97349 -0.17100723 -1.1287069 -0.84959229 1.4652775 -409.97349 0 418900 -409.97349 -409.97349 0.46276583 0.4354296 0.39866815 0.55419973 -409.97349 0 419000 -409.97349 -409.97349 -0.063030982 -0.043163971 -0.064118428 -0.081810547 -409.97349 0 419100 -409.97349 -409.97349 -8.0944873e-05 -0.00043522138 0.0004919647 -0.00029957794 -409.97349 0 419124 -409.97349 -409.97349 -0.0018329429 -0.0013574155 -0.0022233163 -0.001918097 -409.97349 0 Loop time of 0.78122 on 1 procs for 534 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.971588194 -409.973486096 -409.973486096 Force two-norm initial, final = 0.608877 2.99816e-06 Force max component initial, final = 0.56067 1.90425e-06 Final line search alpha, max atom move = 1 1.90425e-06 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61623 | 0.61623 | 0.61623 | 0.0 | 78.88 Neigh | 0.071271 | 0.071271 | 0.071271 | 0.0 | 9.12 Comm | 0.038497 | 0.038497 | 0.038497 | 0.0 | 4.93 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.01 Modify | 0.00060868 | 0.00060868 | 0.00060868 | 0.0 | 0.08 Other | | 0.05451 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 76 Dangerous builds = 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 : 419124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419124 -409.92916 -409.92916 141.80735 -160.53192 66.25457 519.69941 -409.92916 0 419200 -409.93034 -409.93034 -12.127043 -10.822839 -24.746006 -0.81228399 -409.93034 0 419300 -409.93035 -409.93035 0.15792722 0.51709427 0.070465136 -0.11377775 -409.93035 0 419400 -409.93035 -409.93035 0.099480021 0.18071472 -0.0042900758 0.12201542 -409.93035 0 419500 -409.93035 -409.93035 -0.094198086 0.31712202 -0.77630598 0.1765897 -409.93035 0 419600 -409.93035 -409.93035 0.006951244 -0.029864518 -0.0059565946 0.056674845 -409.93035 0 419700 -409.93035 -409.93035 -2.4124137e-05 -0.0014996455 -0.0015629707 0.0029902438 -409.93035 0 419800 -409.93035 -409.93035 0.0010928599 0.00033642965 0.0014819389 0.0014602113 -409.93035 0 419900 -409.93035 -409.93035 -3.3106716e-07 -5.3852992e-07 -8.0714899e-08 -3.7395666e-07 -409.93035 0 420000 -409.93035 -409.93035 -1.0762968e-08 -9.6292481e-09 -1.1489048e-08 -1.1170607e-08 -409.93035 0 420064 -409.93035 -409.93035 -7.2039833e-09 -3.4398026e-09 -9.2621604e-09 -8.9099869e-09 -409.93035 0 Loop time of 1.05931 on 1 procs for 940 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.929157687 -409.930352253 -409.930352253 Force two-norm initial, final = 0.488778 1.52418e-11 Force max component initial, final = 0.445135 7.9341e-12 Final line search alpha, max atom move = 1 7.9341e-12 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8984 | 0.8984 | 0.8984 | 0.0 | 84.81 Neigh | 0.035062 | 0.035062 | 0.035062 | 0.0 | 3.31 Comm | 0.030295 | 0.030295 | 0.030295 | 0.0 | 2.86 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.0010552 | 0.0010552 | 0.0010552 | 0.0 | 0.10 Other | | 0.09433 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 66 Dangerous builds = 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 : 420064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420064 -409.89799 -409.89799 115.51343 -108.65807 51.865735 403.33263 -409.89799 0 420100 -409.89867 -409.89867 11.241157 7.532558 21.229754 4.9611603 -409.89867 0 420200 -409.89872 -409.89872 2.5705008 5.762218 1.3343924 0.61489194 -409.89872 0 420300 -409.89872 -409.89872 0.09196817 0.14071614 0.030695489 0.10449288 -409.89872 0 420400 -409.89872 -409.89872 0.0081613751 -0.00016424675 0.013557206 0.011091166 -409.89872 0 420500 -409.89872 -409.89872 -6.6242102e-08 7.7158772e-09 6.2309702e-08 -2.6875189e-07 -409.89872 0 420600 -409.89872 -409.89872 -6.5192491e-09 -4.7327005e-09 -6.1176511e-09 -8.7073956e-09 -409.89872 0 420634 -409.89872 -409.89872 4.0979547e-09 -2.1106956e-09 1.0596757e-09 1.3344884e-08 -409.89872 0 Loop time of 0.743285 on 1 procs for 570 steps with 116 atoms 84.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.897993569 -409.898718404 -409.898718404 Force two-norm initial, final = 0.374264 1.20923e-11 Force max component initial, final = 0.345513 1.14311e-11 Final line search alpha, max atom move = 1 1.14311e-11 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59387 | 0.59387 | 0.59387 | 0.0 | 79.90 Neigh | 0.045221 | 0.045221 | 0.045221 | 0.0 | 6.08 Comm | 0.018232 | 0.018232 | 0.018232 | 0.0 | 2.45 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00063515 | 0.00063515 | 0.00063515 | 0.0 | 0.09 Other | | 0.0852 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 46 Dangerous builds = 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 : 420634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420634 -409.87977 -409.87977 108.01602 -0.21342095 37.598206 286.66328 -409.87977 0 420700 -409.8801 -409.8801 -5.5317264 -4.6604749 -6.4724316 -5.4622728 -409.8801 0 420800 -409.88012 -409.88012 -0.16766295 0.049916425 -0.18585788 -0.36704741 -409.88012 0 420900 -409.88012 -409.88012 -0.1951564 -0.36001184 -0.025504306 -0.19995304 -409.88012 0 421000 -409.88012 -409.88012 0.011342746 -0.022435871 -0.0040352871 0.060499398 -409.88012 0 421100 -409.88012 -409.88012 0.00044170787 0.00031104296 0.00055790449 0.00045617616 -409.88012 0 421200 -409.88012 -409.88012 9.1609694e-10 2.1732485e-07 -3.1906846e-07 1.0449191e-07 -409.88012 0 421300 -409.88012 -409.88012 8.9699375e-09 5.7666991e-08 -4.8106116e-08 1.7348938e-08 -409.88012 0 421391 -409.88012 -409.88012 -3.9466656e-08 -4.6841751e-08 -2.9521772e-08 -4.2036445e-08 -409.88012 0 Loop time of 0.996075 on 1 procs for 757 steps with 116 atoms 80.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.879767782 -409.880115345 -409.880115345 Force two-norm initial, final = 0.256255 6.00836e-11 Force max component initial, final = 0.245601 4.01372e-11 Final line search alpha, max atom move = 1 4.01372e-11 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85831 | 0.85831 | 0.85831 | 0.0 | 86.17 Neigh | 0.011413 | 0.011413 | 0.011413 | 0.0 | 1.15 Comm | 0.022379 | 0.022379 | 0.022379 | 0.0 | 2.25 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00078392 | 0.00078392 | 0.00078392 | 0.0 | 0.08 Other | | 0.103 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 421391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421391 -409.87554 -409.87554 48.849153 37.54331 12.535342 96.468807 -409.87554 0 421400 -409.87558 -409.87558 52.503636 4.6680239 57.254555 95.588328 -409.87558 0 421500 -409.87559 -409.87559 -1.2695093 -1.2196153 -0.94308885 -1.6458239 -409.87559 0 421600 -409.87559 -409.87559 -0.67860109 -1.72852 -0.28325574 -0.024027509 -409.87559 0 421700 -409.87559 -409.87559 -0.27814573 -0.57578604 -0.45097933 0.19232818 -409.87559 0 421800 -409.87559 -409.87559 -0.6865037 -0.47811646 -0.70399932 -0.87739532 -409.87559 0 421900 -409.87559 -409.87559 0.00036388833 0.0015649019 0.00032273695 -0.0007959739 -409.87559 0 422000 -409.87559 -409.87559 2.1239445e-05 -8.8915794e-05 -2.1101782e-05 0.00017373591 -409.87559 0 422100 -409.87559 -409.87559 1.7381747e-07 4.8558836e-08 2.6484536e-07 2.0804821e-07 -409.87559 0 422159 -409.87559 -409.87559 2.8520705e-07 3.9350286e-07 5.9536519e-07 -1.3324691e-07 -409.87559 0 Loop time of 1.20387 on 1 procs for 768 steps with 116 atoms 59.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.875535572 -409.875594098 -409.875594098 Force two-norm initial, final = 0.093378 6.25821e-10 Force max component initial, final = 0.0826599 5.10169e-10 Final line search alpha, max atom move = 1 5.10169e-10 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0181 | 1.0181 | 1.0181 | 0.0 | 84.57 Neigh | 0.0062382 | 0.0062382 | 0.0062382 | 0.0 | 0.52 Comm | 0.055707 | 0.055707 | 0.055707 | 0.0 | 4.63 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.00072551 | 0.00072551 | 0.00072551 | 0.0 | 0.06 Other | | 0.1229 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 422159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422159 -409.88381 -409.88381 -53.021685 -28.25743 -14.512775 -116.29485 -409.88381 0 422200 -409.88388 -409.88388 1.7440452 -1.5465917 -6.6246941 13.403421 -409.88388 0 422300 -409.88389 -409.88389 -0.40676675 0.12034241 -1.1177801 -0.22286254 -409.88389 0 422400 -409.88389 -409.88389 -0.32555351 -0.39325269 -0.23903188 -0.34437595 -409.88389 0 422500 -409.88389 -409.88389 -0.035702455 0.0034228449 -0.091435004 -0.019095205 -409.88389 0 422600 -409.88389 -409.88389 -0.0047966629 0.0019759708 0.016538243 -0.032904203 -409.88389 0 422700 -409.88389 -409.88389 -1.5916265e-05 -2.2541981e-05 -2.1850687e-05 -3.3561258e-06 -409.88389 0 422800 -409.88389 -409.88389 -1.2372861e-07 -2.5563735e-07 -3.1009923e-07 1.9455075e-07 -409.88389 0 422900 -409.88389 -409.88389 2.1267205e-10 3.0828371e-08 -2.3206959e-08 -6.9833962e-09 -409.88389 0 423000 -409.88389 -409.88389 5.6139147e-09 -4.2351399e-09 1.4368525e-08 6.708359e-09 -409.88389 0 423070 -409.88389 -409.88389 1.2739862e-10 6.293309e-10 -3.0478167e-10 5.7646623e-11 -409.88389 0 Loop time of 1.06822 on 1 procs for 911 steps with 116 atoms 81.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.883810783 -409.883885328 -409.883885328 Force two-norm initial, final = 0.108458 1.48838e-12 Force max component initial, final = 0.0996522 5.3925e-13 Final line search alpha, max atom move = 1 5.3925e-13 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95191 | 0.95191 | 0.95191 | 0.0 | 89.11 Neigh | 0.0066111 | 0.0066111 | 0.0066111 | 0.0 | 0.62 Comm | 0.033986 | 0.033986 | 0.033986 | 0.0 | 3.18 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.00080323 | 0.00080323 | 0.00080323 | 0.0 | 0.08 Other | | 0.07472 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 423070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423070 -409.90533 -409.90533 -86.484844 34.459812 -33.963648 -259.9507 -409.90533 0 423100 -409.90563 -409.90563 -2.2988613 -4.9891594 3.3882385 -5.2956632 -409.90563 0 423200 -409.90565 -409.90565 -0.41658372 -0.63766669 -0.40200817 -0.21007629 -409.90565 0 423300 -409.90565 -409.90565 -0.16634539 -0.087235803 -0.66427411 0.25247373 -409.90565 0 423400 -409.90565 -409.90565 -0.11681013 -0.088852285 -0.20230034 -0.059277772 -409.90565 0 423500 -409.90565 -409.90565 0.0033252104 0.0033963424 0.0025515694 0.0040277194 -409.90565 0 423600 -409.90565 -409.90565 -3.7929016e-06 -2.6180483e-06 -3.7823949e-06 -4.9782617e-06 -409.90565 0 423700 -409.90565 -409.90565 9.195149e-08 1.7152219e-07 6.9617168e-08 3.4715113e-08 -409.90565 0 423708 -409.90565 -409.90565 9.8947999e-09 7.5282034e-09 9.0223916e-09 1.3133805e-08 -409.90565 0 Loop time of 0.610778 on 1 procs for 638 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.905333037 -409.905647338 -409.905647338 Force two-norm initial, final = 0.236595 2.08863e-11 Force max component initial, final = 0.222739 1.1254e-11 Final line search alpha, max atom move = 1 1.1254e-11 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53055 | 0.53055 | 0.53055 | 0.0 | 86.86 Neigh | 0.011169 | 0.011169 | 0.011169 | 0.0 | 1.83 Comm | 0.016777 | 0.016777 | 0.016777 | 0.0 | 2.75 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00056314 | 0.00056314 | 0.00056314 | 0.0 | 0.09 Other | | 0.05158 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 423708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423708 -409.93854 -409.93854 -106.60282 119.73846 -50.848912 -388.698 -409.93854 0 423800 -409.93925 -409.93925 -5.258501 1.7484064 -5.0119761 -12.511933 -409.93925 0 423900 -409.93926 -409.93926 1.2150542 0.94910113 1.4559058 1.2401556 -409.93926 0 424000 -409.93926 -409.93926 -0.71107707 -0.41338142 -0.5745984 -1.1452514 -409.93926 0 424100 -409.93926 -409.93926 -0.026265991 0.079529267 -0.050056102 -0.10827114 -409.93926 0 424200 -409.93926 -409.93926 0.0014103122 -0.014015425 0.015566335 0.0026800265 -409.93926 0 424300 -409.93926 -409.93926 3.0089421e-05 2.992288e-05 -3.7724447e-05 9.8069831e-05 -409.93926 0 424400 -409.93926 -409.93926 -3.0676541e-05 -1.874504e-05 -3.0654363e-05 -4.2630219e-05 -409.93926 0 424500 -409.93926 -409.93926 1.5748448e-10 -3.2445267e-09 2.4503599e-09 1.2666202e-09 -409.93926 0 424600 -409.93926 -409.93926 1.6223599e-09 6.1638977e-09 -7.2910972e-10 -5.6770834e-10 -409.93926 0 424629 -409.93926 -409.93926 -2.5177045e-09 -9.7429475e-10 1.3302396e-09 -7.9090583e-09 -409.93926 0 Loop time of 1.25087 on 1 procs for 921 steps with 116 atoms 72.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.938539686 -409.93925751 -409.93925751 Force two-norm initial, final = 0.36583 7.78466e-12 Force max component initial, final = 0.333028 6.77672e-12 Final line search alpha, max atom move = 1 6.77672e-12 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1118 | 1.1118 | 1.1118 | 0.0 | 88.88 Neigh | 0.027542 | 0.027542 | 0.027542 | 0.0 | 2.20 Comm | 0.025617 | 0.025617 | 0.025617 | 0.0 | 2.05 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.02 Modify | 0.00084758 | 0.00084758 | 0.00084758 | 0.0 | 0.07 Other | | 0.08486 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 424629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424629 -409.98252 -409.98252 -138.73293 164.04899 -67.96768 -512.28008 -409.98252 0 424700 -409.98376 -409.98376 -7.3593623 -10.080178 -4.990463 -7.007446 -409.98376 0 424800 -409.98378 -409.98378 0.16253362 0.85897083 -0.67832105 0.30695109 -409.98378 0 424900 -409.98378 -409.98378 -0.14511599 -0.041672353 -0.3365714 -0.057104227 -409.98378 0 425000 -409.98378 -409.98378 0.00013424751 0.0019504831 0.0079270941 -0.0094748347 -409.98378 0 425100 -409.98378 -409.98378 7.8121024e-07 8.3368575e-07 1.0035757e-06 5.0636923e-07 -409.98378 0 425200 -409.98378 -409.98378 -5.5441442e-09 9.0819682e-09 -8.6792263e-09 -1.7035174e-08 -409.98378 0 425234 -409.98378 -409.98378 -4.2369546e-09 7.7156901e-09 -4.7011458e-09 -1.5725408e-08 -409.98378 0 Loop time of 1.29283 on 1 procs for 605 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.982519893 -409.983779719 -409.983779719 Force two-norm initial, final = 0.483836 1.58567e-11 Force max component initial, final = 0.438861 1.34729e-11 Final line search alpha, max atom move = 1 1.34729e-11 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1308 | 1.1308 | 1.1308 | 0.0 | 87.47 Neigh | 0.044081 | 0.044081 | 0.044081 | 0.0 | 3.41 Comm | 0.034441 | 0.034441 | 0.034441 | 0.0 | 2.66 Output | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.01 Modify | 0.00064945 | 0.00064945 | 0.00064945 | 0.0 | 0.05 Other | | 0.08273 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 70 Dangerous builds = 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 : 425234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425234 -410.03627 -410.03627 -187.4238 158.53239 -92.369489 -628.4343 -410.03627 0 425300 -410.03818 -410.03818 8.4126936 50.125873 -20.121323 -4.7664688 -410.03818 0 425400 -410.03821 -410.03821 1.0077049 1.9214377 0.86397879 0.23769828 -410.03821 0 425500 -410.03821 -410.03821 -0.0024886517 0.0032619879 0.016034609 -0.026762552 -410.03821 0 425600 -410.03821 -410.03821 -0.0087514231 -0.0067480089 -0.0091380517 -0.010368209 -410.03821 0 425700 -410.03821 -410.03821 -2.2796217e-11 1.417202e-08 -3.4341507e-09 -1.0806258e-08 -410.03821 0 425800 -410.03821 -410.03821 -1.0822729e-08 -5.6283059e-09 -2.1387138e-08 -5.4527422e-09 -410.03821 0 425840 -410.03821 -410.03821 -7.9991145e-09 -9.3259176e-09 -3.0279753e-09 -1.1643451e-08 -410.03821 0 Loop time of 1.0515 on 1 procs for 606 steps with 116 atoms 61.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.036266751 -410.038209898 -410.038209898 Force two-norm initial, final = 0.585211 1.34094e-11 Force max component initial, final = 0.538291 9.97423e-12 Final line search alpha, max atom move = 1 9.97423e-12 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86775 | 0.86775 | 0.86775 | 0.0 | 82.53 Neigh | 0.053775 | 0.053775 | 0.053775 | 0.0 | 5.11 Comm | 0.045312 | 0.045312 | 0.045312 | 0.0 | 4.31 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.01 Modify | 0.00059462 | 0.00059462 | 0.00059462 | 0.0 | 0.06 Other | | 0.08393 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 425840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425840 -410.09889 -410.09889 -209.87061 184.97572 -105.62975 -708.95782 -410.09889 0 425900 -410.10139 -410.10139 -5.0784996 -4.4665124 -9.5554115 -1.2135748 -410.10139 0 426000 -410.1015 -410.1015 -1.1109201 -1.3224423 -0.0062157451 -2.0041023 -410.1015 0 426100 -410.1015 -410.1015 0.77946611 0.47945724 0.97087176 0.88806933 -410.1015 0 426200 -410.1015 -410.1015 0.14792734 -1.4811341 3.550818 -1.6259019 -410.1015 0 426300 -410.1015 -410.1015 0.019771411 0.027688914 0.01514364 0.016481679 -410.1015 0 426400 -410.1015 -410.1015 3.1284882e-05 -0.00050933426 0.0004645562 0.00013863271 -410.1015 0 426492 -410.1015 -410.1015 -3.0860834e-06 1.2708552e-05 -1.6692021e-05 -5.2747815e-06 -410.1015 0 Loop time of 0.909802 on 1 procs for 652 steps with 116 atoms 78.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.098891168 -410.101503982 -410.101503982 Force two-norm initial, final = 0.661874 1.86853e-08 Force max component initial, final = 0.607148 1.42923e-08 Final line search alpha, max atom move = 1 1.42923e-08 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76946 | 0.76946 | 0.76946 | 0.0 | 84.57 Neigh | 0.028932 | 0.028932 | 0.028932 | 0.0 | 3.18 Comm | 0.020696 | 0.020696 | 0.020696 | 0.0 | 2.27 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 0.08 Other | | 0.08988 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 60 Dangerous builds = 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 : 426492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426492 -410.16761 -410.16761 -212.1563 232.21649 -105.97326 -762.71214 -410.16761 0 426500 -410.1697 -410.1697 -51.21528 116.32324 -89.168655 -180.80042 -410.1697 0 426600 -410.17062 -410.17062 -1.87856 -2.0597321 -3.5181603 -0.057787754 -410.17062 0 426700 -410.17063 -410.17063 1.9035839 5.3884764 3.9390243 -3.6167489 -410.17063 0 426800 -410.17063 -410.17063 -0.002608531 0.35647792 0.0041936135 -0.36849712 -410.17063 0 426900 -410.17063 -410.17063 0.050431733 0.030175273 0.078342784 0.042777142 -410.17063 0 427000 -410.17063 -410.17063 0.00047401211 0.00070589748 0.00026093021 0.00045520865 -410.17063 0 427100 -410.17063 -410.17063 4.7472634e-07 -2.4901429e-06 -4.5029077e-07 4.3646127e-06 -410.17063 0 427200 -410.17063 -410.17063 -1.5952074e-08 -2.3132642e-08 -9.9945952e-09 -1.4728985e-08 -410.17063 0 427249 -410.17063 -410.17063 -3.4701951e-09 -3.858287e-09 -2.7859504e-09 -3.766348e-09 -410.17063 0 Loop time of 1.14455 on 1 procs for 757 steps with 116 atoms 69.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.167610194 -410.170627512 -410.170627512 Force two-norm initial, final = 0.718003 6.25285e-12 Force max component initial, final = 0.65303 3.30192e-12 Final line search alpha, max atom move = 1 3.30192e-12 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96698 | 0.96698 | 0.96698 | 0.0 | 84.49 Neigh | 0.053443 | 0.053443 | 0.053443 | 0.0 | 4.67 Comm | 0.023047 | 0.023047 | 0.023047 | 0.0 | 2.01 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 0.07 Other | | 0.1001 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 427249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427249 -410.23813 -410.23813 -210.95683 236.96324 -108.9028 -760.93094 -410.23813 0 427300 -410.24092 -410.24092 -45.531476 -67.006524 -40.472802 -29.115102 -410.24092 0 427400 -410.24104 -410.24104 -7.3155643 -10.76241 -1.1613358 -10.022947 -410.24104 0 427500 -410.24104 -410.24104 -1.6553409 -2.853413 -1.2228052 -0.88980466 -410.24104 0 427600 -410.24104 -410.24104 0.22147178 0.33555 0.34493598 -0.016070646 -410.24104 0 427700 -410.24104 -410.24104 -0.016002016 -0.0017696292 0.025153334 -0.071389752 -410.24104 0 427800 -410.24104 -410.24104 -0.0033243535 -0.011635157 -0.0034094008 0.0050714974 -410.24104 0 427900 -410.24104 -410.24104 0.0075666692 0.0095127014 0.0083986254 0.0047886808 -410.24104 0 428000 -410.24104 -410.24104 6.754146e-07 -0.00028945911 0.00030217195 -1.068659e-05 -410.24104 0 428100 -410.24104 -410.24104 -1.0534677e-09 9.554869e-10 -2.3225504e-09 -1.7933396e-09 -410.24104 0 428163 -410.24104 -410.24104 1.9161128e-09 1.7417902e-08 -3.7059208e-09 -7.9636428e-09 -410.24104 0 Loop time of 1.3611 on 1 procs for 914 steps with 116 atoms 71.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.238132193 -410.241038429 -410.241038429 Force two-norm initial, final = 0.718626 1.79242e-11 Force max component initial, final = 0.651352 1.49029e-11 Final line search alpha, max atom move = 1 1.49029e-11 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1749 | 1.1749 | 1.1749 | 0.0 | 86.32 Neigh | 0.041247 | 0.041247 | 0.041247 | 0.0 | 3.03 Comm | 0.028443 | 0.028443 | 0.028443 | 0.0 | 2.09 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.01 Modify | 0.01657 | 0.01657 | 0.01657 | 0.0 | 1.22 Other | | 0.09978 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 82 Dangerous builds = 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 : 428163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428163 -410.30339 -410.30339 -192.11751 221.46086 -102.17452 -695.63887 -410.30339 0 428200 -410.30571 -410.30571 -2.2474614 -11.85084 32.118604 -27.010148 -410.30571 0 428300 -410.30588 -410.30588 3.0132677 7.9317684 -2.8865568 3.9945916 -410.30588 0 428400 -410.30588 -410.30588 -0.9703638 -0.36742912 -1.3738766 -1.1697857 -410.30588 0 428500 -410.30588 -410.30588 -0.089542945 -0.085515637 -0.026163336 -0.15694986 -410.30588 0 428600 -410.30588 -410.30588 -0.0078996251 -0.007924322 0.0060832068 -0.02185776 -410.30588 0 428700 -410.30588 -410.30588 -0.0025737284 -0.0024702165 -0.0026533874 -0.0025975812 -410.30588 0 428800 -410.30588 -410.30588 -1.2313297e-05 0.00010226657 -7.5500561e-05 -6.3705899e-05 -410.30588 0 428900 -410.30588 -410.30588 -1.122709e-05 -1.1794835e-05 -1.1756603e-05 -1.0129832e-05 -410.30588 0 429000 -410.30588 -410.30588 -5.3501197e-09 -4.8238513e-09 -5.5711327e-09 -5.6553752e-09 -410.30588 0 429100 -410.30588 -410.30588 2.718043e-10 -3.2009056e-11 1.6206244e-11 8.3121572e-10 -410.30588 0 Loop time of 1.31622 on 1 procs for 937 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.303388481 -410.305884424 -410.305884424 Force two-norm initial, final = 0.658857 1.35427e-12 Force max component initial, final = 0.595348 7.11503e-13 Final line search alpha, max atom move = 1 7.11503e-13 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1615 | 1.1615 | 1.1615 | 0.0 | 88.25 Neigh | 0.034225 | 0.034225 | 0.034225 | 0.0 | 2.60 Comm | 0.029722 | 0.029722 | 0.029722 | 0.0 | 2.26 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00098896 | 0.00098896 | 0.00098896 | 0.0 | 0.08 Other | | 0.08959 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 66 Dangerous builds = 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 : 429100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429100 -410.35719 -410.35719 -129.64778 216.25508 -55.641503 -549.55691 -410.35719 0 429200 -410.35881 -410.35881 0.82800129 7.6030351 -1.3122483 -3.806783 -410.35881 0 429300 -410.35882 -410.35882 -0.081581469 -0.02723123 -0.25099042 0.033477245 -410.35882 0 429400 -410.35882 -410.35882 0.18907876 0.36203768 -0.11794398 0.32314258 -410.35882 0 429500 -410.35882 -410.35882 -0.0026079862 0.069403357 -0.039474945 -0.037752371 -410.35882 0 429600 -410.35882 -410.35882 -0.0065651709 -0.0044575924 -0.0079794788 -0.0072584414 -410.35882 0 429684 -410.35882 -410.35882 -2.1359739e-05 -9.6730612e-05 -0.00033756136 0.00037021276 -410.35882 0 Loop time of 0.841636 on 1 procs for 584 steps with 116 atoms 75.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.357189016 -410.358816155 -410.358816155 Force two-norm initial, final = 0.530075 4.3799e-07 Force max component initial, final = 0.470246 3.16837e-07 Final line search alpha, max atom move = 1 3.16837e-07 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70648 | 0.70648 | 0.70648 | 0.0 | 83.94 Neigh | 0.048794 | 0.048794 | 0.048794 | 0.0 | 5.80 Comm | 0.030499 | 0.030499 | 0.030499 | 0.0 | 3.62 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 0.08 Other | | 0.05512 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 54 Dangerous builds = 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 : 429684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429684 -410.39389 -410.39389 -38.92454 184.08432 -33.440533 -267.41741 -410.39389 0 429700 -410.3944 -410.3944 -43.610236 -29.632065 -74.900252 -26.298391 -410.3944 0 429800 -410.39447 -410.39447 -1.4238524 0.45225968 -6.4039208 1.680104 -410.39447 0 429900 -410.39447 -410.39447 -1.5400961 -8.1417904 -1.5848399 5.1063418 -410.39447 0 430000 -410.39447 -410.39447 -0.4762219 -0.3409107 -1.1383412 0.050586229 -410.39447 0 430100 -410.39447 -410.39447 0.086219856 -0.0075133089 0.13153614 0.13463674 -410.39447 0 430200 -410.39447 -410.39447 -0.0094624241 -0.0089587934 -0.012002536 -0.007425943 -410.39447 0 430300 -410.39447 -410.39447 0.00018653958 0.00015429875 0.00016611922 0.00023920078 -410.39447 0 430400 -410.39447 -410.39447 9.2099838e-07 1.0899576e-05 -7.3025005e-06 -8.340804e-07 -410.39447 0 430494 -410.39447 -410.39447 6.4212137e-10 -8.8189369e-10 -7.1963531e-09 1.0004611e-08 -410.39447 0 Loop time of 1.15952 on 1 procs for 810 steps with 116 atoms 74.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.393887563 -410.394470519 -410.394470519 Force two-norm initial, final = 0.295282 1.28295e-11 Force max component initial, final = 0.228797 8.56069e-12 Final line search alpha, max atom move = 1 8.56069e-12 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98354 | 0.98354 | 0.98354 | 0.0 | 84.82 Neigh | 0.021288 | 0.021288 | 0.021288 | 0.0 | 1.84 Comm | 0.024038 | 0.024038 | 0.024038 | 0.0 | 2.07 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00087452 | 0.00087452 | 0.00087452 | 0.0 | 0.08 Other | | 0.1296 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 36 Dangerous builds = 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 : 430494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430494 -410.40759 -410.40759 7.4142274 84.470934 -25.744802 -36.48345 -410.40759 0 430500 -410.40764 -410.40764 -16.337693 -16.681447 -28.567266 -3.7643674 -410.40764 0 430600 -410.40764 -410.40764 -0.055014708 -0.060077752 0.1913284 -0.29629478 -410.40764 0 430700 -410.40764 -410.40764 0.016768292 0.11379984 0.0062437065 -0.069738673 -410.40764 0 430800 -410.40764 -410.40764 0.003137909 0.0058976083 0.0040866066 -0.0005704879 -410.40764 0 430900 -410.40764 -410.40764 1.9901217e-06 -1.8195356e-05 2.4523601e-05 -3.5787995e-07 -410.40764 0 431000 -410.40764 -410.40764 3.3603888e-09 -5.0495898e-09 4.7087661e-09 1.042199e-08 -410.40764 0 431021 -410.40764 -410.40764 -2.4976967e-08 6.9329073e-09 -2.7948499e-08 -5.391531e-08 -410.40764 0 Loop time of 0.65942 on 1 procs for 527 steps with 116 atoms 84.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.407590845 -410.407644616 -410.407644616 Force two-norm initial, final = 0.088543 5.66348e-11 Force max component initial, final = 0.0722688 4.61283e-11 Final line search alpha, max atom move = 1 4.61283e-11 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5742 | 0.5742 | 0.5742 | 0.0 | 87.08 Neigh | 0.005327 | 0.005327 | 0.005327 | 0.0 | 0.81 Comm | 0.015737 | 0.015737 | 0.015737 | 0.0 | 2.39 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.02 Modify | 0.00056005 | 0.00056005 | 0.00056005 | 0.0 | 0.08 Other | | 0.06348 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 431021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431021 -410.39616 -410.39616 -11.789401 -50.804226 -9.4851966 24.92122 -410.39616 0 431100 -410.39621 -410.39621 -3.0541994 -1.7633473 -2.4131742 -4.9860768 -410.39621 0 431200 -410.39621 -410.39621 0.015547637 -0.14724027 0.22295441 -0.029071229 -410.39621 0 431300 -410.39621 -410.39621 0.008164095 -0.044253676 0.19066443 -0.12191847 -410.39621 0 431400 -410.39621 -410.39621 -0.001837431 0.008214974 -0.038806195 0.025078928 -410.39621 0 431500 -410.39621 -410.39621 -5.3468261e-06 1.4306894e-05 -3.1932072e-05 1.5846996e-06 -410.39621 0 431600 -410.39621 -410.39621 -3.0401348e-06 -1.4024044e-06 1.2042273e-07 -7.8384226e-06 -410.39621 0 431628 -410.39621 -410.39621 -1.7095879e-07 -3.087506e-07 4.1288672e-07 -6.1701248e-07 -410.39621 0 Loop time of 0.765576 on 1 procs for 607 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.396163083 -410.396212951 -410.396212951 Force two-norm initial, final = 0.0596128 6.96193e-10 Force max component initial, final = 0.0434655 5.27871e-10 Final line search alpha, max atom move = 1 5.27871e-10 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61041 | 0.61041 | 0.61041 | 0.0 | 79.73 Neigh | 0.0027099 | 0.0027099 | 0.0027099 | 0.0 | 0.35 Comm | 0.038611 | 0.038611 | 0.038611 | 0.0 | 5.04 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00062943 | 0.00062943 | 0.00062943 | 0.0 | 0.08 Other | | 0.1131 | | | 14.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 431628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431628 -410.36087 -410.36087 72.215344 -122.60803 31.925077 307.32899 -410.36087 0 431700 -410.36153 -410.36153 -1.045992 -2.366585 2.4547547 -3.2261457 -410.36153 0 431800 -410.36154 -410.36154 -0.25123476 -0.28354967 -0.044944704 -0.42520991 -410.36154 0 431900 -410.36154 -410.36154 -1.0467125 -0.29688073 -0.4505883 -2.3926686 -410.36154 0 432000 -410.36154 -410.36154 -0.014920673 -0.016864074 -0.017593673 -0.010304273 -410.36154 0 432100 -410.36154 -410.36154 0.011877098 0.051600198 -0.002794248 -0.013174656 -410.36154 0 432200 -410.36154 -410.36154 0.0006186801 -0.00032861604 2.6128282e-05 0.002158528 -410.36154 0 432300 -410.36154 -410.36154 0.00030742331 0.00056415441 0.00039323509 -3.5119558e-05 -410.36154 0 432400 -410.36154 -410.36154 -2.7324933e-07 -4.2237107e-07 1.358089e-06 -1.7554659e-06 -410.36154 0 432500 -410.36154 -410.36154 9.030729e-09 2.694943e-08 2.9910314e-08 -2.9767557e-08 -410.36154 0 432564 -410.36154 -410.36154 -2.1959686e-09 -7.7736122e-09 -8.6461709e-10 2.0503235e-09 -410.36154 0 Loop time of 1.95 on 1 procs for 936 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.360870174 -410.361537667 -410.361537667 Force two-norm initial, final = 0.303134 9.19073e-12 Force max component initial, final = 0.262934 6.65209e-12 Final line search alpha, max atom move = 1 6.65209e-12 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.731 | 1.731 | 1.731 | 0.0 | 88.77 Neigh | 0.018978 | 0.018978 | 0.018978 | 0.0 | 0.97 Comm | 0.027628 | 0.027628 | 0.027628 | 0.0 | 1.42 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.0010011 | 0.0010011 | 0.0010011 | 0.0 | 0.05 Other | | 0.1712 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 40 Dangerous builds = 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 : 432564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432564 -410.30701 -410.30701 85.691108 -243.14326 1.6596141 498.55698 -410.30701 0 432600 -410.30842 -410.30842 -2.2206546 -5.2442056 -0.27135235 -1.1464059 -410.30842 0 432700 -410.30848 -410.30848 -0.30369692 -5.7080216 -0.64434859 5.4412795 -410.30848 0 432800 -410.30848 -410.30848 0.79262223 2.2630227 -1.0174654 1.1323094 -410.30848 0 432900 -410.30848 -410.30848 0.031577008 0.10777185 -0.041380958 0.028340129 -410.30848 0 433000 -410.30848 -410.30848 0.0050943844 0.0028625105 0.0069657458 0.005454897 -410.30848 0 433100 -410.30848 -410.30848 0.00015444783 0.00043878802 -8.0451137e-08 2.4635928e-05 -410.30848 0 433200 -410.30848 -410.30848 4.7389357e-07 2.769969e-06 -1.1348878e-06 -2.1340047e-07 -410.30848 0 433247 -410.30848 -410.30848 2.3663814e-08 1.9218817e-07 -2.8988707e-07 1.6869034e-07 -410.30848 0 Loop time of 0.94292 on 1 procs for 683 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.307012016 -410.308479938 -410.308479938 Force two-norm initial, final = 0.499641 5.73295e-10 Force max component initial, final = 0.426569 2.48038e-10 Final line search alpha, max atom move = 1 2.48038e-10 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77202 | 0.77202 | 0.77202 | 0.0 | 81.88 Neigh | 0.036719 | 0.036719 | 0.036719 | 0.0 | 3.89 Comm | 0.055675 | 0.055675 | 0.055675 | 0.0 | 5.90 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 0.07 Other | | 0.07763 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 433247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433247 -410.24066 -410.24066 197.02746 -236.86693 83.320753 744.62856 -410.24066 0 433300 -410.24327 -410.24327 1.7626379 -29.022434 1.0526825 33.257665 -410.24327 0 433400 -410.24332 -410.24332 -3.5146175 -3.5103221 -4.6852274 -2.3483031 -410.24332 0 433500 -410.24332 -410.24332 -0.65523356 -0.046852828 -1.1332131 -0.78563472 -410.24332 0 433600 -410.24332 -410.24332 0.00081442595 -0.0085650282 0.012087015 -0.0010787089 -410.24332 0 433691 -410.24332 -410.24332 1.4330383e-07 1.7067016e-07 -7.585544e-09 2.6682688e-07 -410.24332 0 Loop time of 0.590633 on 1 procs for 444 steps with 116 atoms 84.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.240659225 -410.243321882 -410.243321882 Force two-norm initial, final = 0.703584 8.72182e-10 Force max component initial, final = 0.637161 2.28276e-10 Final line search alpha, max atom move = 1 2.28276e-10 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46289 | 0.46289 | 0.46289 | 0.0 | 78.37 Neigh | 0.056125 | 0.056125 | 0.056125 | 0.0 | 9.50 Comm | 0.01439 | 0.01439 | 0.01439 | 0.0 | 2.44 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00048137 | 0.00048137 | 0.00048137 | 0.0 | 0.08 Other | | 0.05666 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 42 Dangerous builds = 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 : 433691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433691 -410.1687 -410.1687 227.31402 -253.57403 105.13211 830.38399 -410.1687 0 433700 -410.17118 -410.17118 -265.35661 -606.64767 2.7363224 -192.15848 -410.17118 0 433800 -410.1719 -410.1719 -5.5225654 -3.7517579 -7.0794017 -5.7365367 -410.1719 0 433900 -410.1719 -410.1719 -0.86232252 -0.26672945 -0.61712419 -1.7031139 -410.1719 0 434000 -410.1719 -410.1719 -0.020798357 -0.42939098 0.29248368 0.074512233 -410.1719 0 434100 -410.1719 -410.1719 0.69437443 0.60700491 0.76785097 0.70826741 -410.1719 0 434200 -410.1719 -410.1719 0.019092265 0.032178375 0.020439326 0.0046590941 -410.1719 0 434300 -410.1719 -410.1719 -7.7260651e-05 -3.4294414e-05 -6.1545298e-05 -0.00013594224 -410.1719 0 434400 -410.1719 -410.1719 9.2053686e-07 -2.3341425e-05 3.3187091e-05 -7.084055e-06 -410.1719 0 434500 -410.1719 -410.1719 4.5306522e-09 -7.4724872e-09 2.5054101e-08 -3.9896576e-09 -410.1719 0 434558 -410.1719 -410.1719 -1.8743108e-09 -4.0188484e-09 -2.5776847e-09 9.7360063e-10 -410.1719 0 Loop time of 1.10415 on 1 procs for 867 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.168697718 -410.171899078 -410.171899078 Force two-norm initial, final = 0.782457 6.82747e-12 Force max component initial, final = 0.710659 3.44097e-12 Final line search alpha, max atom move = 1 3.44097e-12 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90567 | 0.90567 | 0.90567 | 0.0 | 82.02 Neigh | 0.045065 | 0.045065 | 0.045065 | 0.0 | 4.08 Comm | 0.027157 | 0.027157 | 0.027157 | 0.0 | 2.46 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.02 Modify | 0.00093937 | 0.00093937 | 0.00093937 | 0.0 | 0.09 Other | | 0.1251 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 69 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 : 434558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434558 -410.09684 -410.09684 231.58117 -255.43414 105.50491 844.67273 -410.09684 0 434600 -410.09996 -410.09996 -1.6494135 -5.9314849 7.6236624 -6.6404179 -410.09996 0 434700 -410.10007 -410.10007 4.0021468 5.8450393 2.3247634 3.8366377 -410.10007 0 434800 -410.10007 -410.10007 -0.17448081 0.016597009 -0.21347058 -0.32656887 -410.10007 0 434900 -410.10007 -410.10007 -0.061193194 -0.10443879 0.082544495 -0.16168529 -410.10007 0 435000 -410.10007 -410.10007 0.013562936 0.015171207 0.013347817 0.012169783 -410.10007 0 435100 -410.10007 -410.10007 -3.6028923e-07 -9.1368946e-07 -2.7336669e-07 1.0618847e-07 -410.10007 0 435200 -410.10007 -410.10007 2.4615055e-08 4.0723764e-08 2.4668789e-08 8.4526108e-09 -410.10007 0 435300 -410.10007 -410.10007 2.2285147e-09 5.5880332e-09 8.0762642e-10 2.8988439e-10 -410.10007 0 435311 -410.10007 -410.10007 -8.492131e-09 2.3920837e-09 -1.3725034e-08 -1.4143443e-08 -410.10007 0 Loop time of 1.17563 on 1 procs for 753 steps with 116 atoms 66.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.096844883 -410.100068796 -410.100068796 Force two-norm initial, final = 0.794596 1.73623e-11 Force max component initial, final = 0.72303 1.21046e-11 Final line search alpha, max atom move = 1 1.21046e-11 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0179 | 1.0179 | 1.0179 | 0.0 | 86.58 Neigh | 0.023669 | 0.023669 | 0.023669 | 0.0 | 2.01 Comm | 0.050422 | 0.050422 | 0.050422 | 0.0 | 4.29 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00075221 | 0.00075221 | 0.00075221 | 0.0 | 0.06 Other | | 0.08272 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19474 ave 19474 max 19474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19474 Ave neighs/atom = 167.879 Neighbor list builds = 47 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 : 435311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435311 -410.02956 -410.02956 221.98838 -239.57877 100.08043 805.46349 -410.02956 0 435400 -410.03244 -410.03244 1.0067353 18.414206 -8.9152363 -6.4787634 -410.03244 0 435500 -410.03246 -410.03246 0.55090314 0.60117771 0.34124825 0.71028345 -410.03246 0 435600 -410.03246 -410.03246 0.023776888 0.030271488 0.064587075 -0.023527899 -410.03246 0 435700 -410.03246 -410.03246 0.00055339016 -0.00060737124 0.00099432382 0.0012732179 -410.03246 0 435800 -410.03246 -410.03246 3.9986001e-08 1.2164564e-07 -1.0837954e-07 1.066919e-07 -410.03246 0 435900 -410.03246 -410.03246 5.1475801e-11 1.8532018e-09 -4.5347565e-10 -1.2452987e-09 -410.03246 0 436000 -410.03246 -410.03246 4.9367645e-09 -9.4108687e-10 6.3015245e-09 9.4498558e-09 -410.03246 0 436025 -410.03246 -410.03246 -3.3951624e-10 -1.9827836e-10 6.9715465e-10 -1.517425e-09 -410.03246 0 Loop time of 0.66755 on 1 procs for 714 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 = -410.029556835 -410.032464678 -410.032464678 Force two-norm initial, final = 0.75617 1.72417e-12 Force max component initial, final = 0.689609 1.29899e-12 Final line search alpha, max atom move = 1 1.29899e-12 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57299 | 0.57299 | 0.57299 | 0.0 | 85.83 Neigh | 0.019841 | 0.019841 | 0.019841 | 0.0 | 2.97 Comm | 0.01866 | 0.01866 | 0.01866 | 0.0 | 2.80 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00063491 | 0.00063491 | 0.00063491 | 0.0 | 0.10 Other | | 0.0553 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 48 Dangerous builds = 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 : 436025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436025 -409.97121 -409.97121 229.29765 -150.61098 102.85451 735.64941 -409.97121 0 436100 -409.97356 -409.97356 -19.955806 -47.76776 14.101443 -26.201101 -409.97356 0 436200 -409.97359 -409.97359 6.6674376 6.2510214 7.6719182 6.0793733 -409.97359 0 436300 -409.97359 -409.97359 0.00043331204 0.0046551789 0.0065273354 -0.0098825782 -409.97359 0 436319 -409.97359 -409.97359 0.0063037893 -0.0085184241 0.020977516 0.0064522758 -409.97359 0 Loop time of 0.31006 on 1 procs for 294 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.97120522 -409.97358604 -409.97358604 Force two-norm initial, final = 0.67796 2.61647e-05 Force max component initial, final = 0.62997 1.7967e-05 Final line search alpha, max atom move = 1 1.7967e-05 Iterations, force evaluations = 294 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25008 | 0.25008 | 0.25008 | 0.0 | 80.65 Neigh | 0.025245 | 0.025245 | 0.025245 | 0.0 | 8.14 Comm | 0.0095189 | 0.0095189 | 0.0095189 | 0.0 | 3.07 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.02 Modify | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.10 Other | | 0.02485 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 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 : 436319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436319 -409.9233 -409.9233 163.24917 -178.56578 72.235642 596.07764 -409.9233 0 436400 -409.92485 -409.92485 4.1662368 5.7941781 2.9560389 3.7484934 -409.92485 0 436500 -409.92486 -409.92486 0.68987406 0.73202291 2.7136195 -1.3760202 -409.92486 0 436600 -409.92486 -409.92486 0.08367262 -0.24485546 0.31773634 0.17813698 -409.92486 0 436700 -409.92486 -409.92486 -0.029030741 -0.1830435 -0.048150339 0.14410162 -409.92486 0 436800 -409.92486 -409.92486 -6.3616131e-05 -0.0020267757 0.0018290039 6.923359e-06 -409.92486 0 436900 -409.92486 -409.92486 -1.1109838e-06 -9.5084714e-06 -1.2358361e-07 6.2991036e-06 -409.92486 0 437000 -409.92486 -409.92486 1.8195674e-08 -3.8463098e-08 -2.9624744e-07 3.8929757e-07 -409.92486 0 437047 -409.92486 -409.92486 -7.1894327e-08 -7.1017018e-08 -6.4168424e-08 -8.0497538e-08 -409.92486 0 Loop time of 0.985006 on 1 procs for 728 steps with 116 atoms 76.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.923304436 -409.924863207 -409.924863207 Force two-norm initial, final = 0.559045 1.17695e-10 Force max component initial, final = 0.510556 6.89416e-11 Final line search alpha, max atom move = 1 6.89416e-11 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85947 | 0.85947 | 0.85947 | 0.0 | 87.26 Neigh | 0.027099 | 0.027099 | 0.027099 | 0.0 | 2.75 Comm | 0.02145 | 0.02145 | 0.02145 | 0.0 | 2.18 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.0007236 | 0.0007236 | 0.0007236 | 0.0 | 0.07 Other | | 0.0761 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 64 Dangerous builds = 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 : 437047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437047 -409.88629 -409.88629 135.15435 -132.75139 59.1592 479.05524 -409.88629 0 437100 -409.88728 -409.88728 -10.549637 -60.016947 4.5980916 23.769945 -409.88728 0 437200 -409.88731 -409.88731 -0.59986182 -1.1582415 -1.4173077 0.77596382 -409.88731 0 437300 -409.88731 -409.88731 -0.22247604 -0.2890806 -0.9780347 0.59968717 -409.88731 0 437400 -409.88731 -409.88731 0.1312351 2.4170414 -1.5461017 -0.47723436 -409.88731 0 437500 -409.88731 -409.88731 0.0013808035 -0.0016748497 -0.00046798424 0.0062852445 -409.88731 0 437600 -409.88731 -409.88731 0.00092611746 0.00092245019 0.00099581366 0.00086008853 -409.88731 0 437700 -409.88731 -409.88731 2.8011195e-06 -2.2086314e-06 2.1710239e-05 -1.1098249e-05 -409.88731 0 437713 -409.88731 -409.88731 -6.8421828e-05 -9.5747489e-05 -0.00017397489 6.4456895e-05 -409.88731 0 Loop time of 0.878106 on 1 procs for 666 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.886293205 -409.887314202 -409.887314202 Force two-norm initial, final = 0.445449 1.79212e-07 Force max component initial, final = 0.410388 1.49056e-07 Final line search alpha, max atom move = 1 1.49056e-07 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75316 | 0.75316 | 0.75316 | 0.0 | 85.77 Neigh | 0.022557 | 0.022557 | 0.022557 | 0.0 | 2.57 Comm | 0.020927 | 0.020927 | 0.020927 | 0.0 | 2.38 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.0007205 | 0.0007205 | 0.0007205 | 0.0 | 0.08 Other | | 0.08058 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 437713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437713 -409.86185 -409.86185 105.73751 -76.88621 44.920703 349.17804 -409.86185 0 437800 -409.86238 -409.86238 0.39639388 0.80144832 0.92832555 -0.54059224 -409.86238 0 437900 -409.86239 -409.86239 0.64203911 1.641527 0.14879731 0.13579297 -409.86239 0 438000 -409.86239 -409.86239 -0.080994133 0.061288055 -0.23663179 -0.067638662 -409.86239 0 438100 -409.86239 -409.86239 -0.27020539 0.33622925 -0.50507665 -0.64176878 -409.86239 0 438200 -409.86239 -409.86239 0.018351733 0.012905916 0.028113014 0.01403627 -409.86239 0 438252 -409.86239 -409.86239 0.04066134 0.025759069 0.078134048 0.018090903 -409.86239 0 Loop time of 0.556906 on 1 procs for 539 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.86185453 -409.862387941 -409.862387941 Force two-norm initial, final = 0.319693 7.33693e-05 Force max component initial, final = 0.299173 6.69516e-05 Final line search alpha, max atom move = 1 6.69516e-05 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47708 | 0.47708 | 0.47708 | 0.0 | 85.67 Neigh | 0.014664 | 0.014664 | 0.014664 | 0.0 | 2.63 Comm | 0.015824 | 0.015824 | 0.015824 | 0.0 | 2.84 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00050688 | 0.00050688 | 0.00050688 | 0.0 | 0.09 Other | | 0.04873 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 438252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438252 -409.85112 -409.85112 93.173327 75.08093 20.702956 183.7361 -409.85112 0 438300 -409.85127 -409.85127 -13.011971 -22.80552 0.2356963 -16.46609 -409.85127 0 438400 -409.85127 -409.85127 2.1685451 2.4287034 2.2298746 1.8470573 -409.85127 0 438500 -409.85127 -409.85127 0.06559525 0.04951086 0.41824148 -0.27096659 -409.85127 0 438600 -409.85127 -409.85127 0.12514298 0.088358575 0.065217559 0.2218528 -409.85127 0 438700 -409.85127 -409.85127 0.0010093546 0.00020792956 -0.00011699459 0.0029371287 -409.85127 0 438800 -409.85127 -409.85127 -3.1797753e-09 8.942556e-07 -1.1319417e-06 2.2814682e-07 -409.85127 0 438846 -409.85127 -409.85127 3.9226963e-11 7.5919609e-10 -4.5593829e-10 -1.855769e-10 -409.85127 0 Loop time of 0.737106 on 1 procs for 594 steps with 116 atoms 85.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.851119858 -409.851272573 -409.851272573 Force two-norm initial, final = 0.177344 8.45722e-12 Force max component initial, final = 0.157442 2.33007e-12 Final line search alpha, max atom move = 1 2.33007e-12 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65555 | 0.65555 | 0.65555 | 0.0 | 88.94 Neigh | 0.0064671 | 0.0064671 | 0.0064671 | 0.0 | 0.88 Comm | 0.017395 | 0.017395 | 0.017395 | 0.0 | 2.36 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00062442 | 0.00062442 | 0.00062442 | 0.0 | 0.08 Other | | 0.05695 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 438846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438846 -409.85318 -409.85318 -14.872475 -12.14995 -4.0969557 -28.370519 -409.85318 0 438900 -409.8532 -409.8532 -5.5474117 -7.9950991 -3.2088783 -5.4382579 -409.8532 0 439000 -409.8532 -409.8532 1.0178123 1.3603433 0.42247594 1.2706175 -409.8532 0 439100 -409.8532 -409.8532 0.066013605 0.045407977 0.019125745 0.13350709 -409.8532 0 439200 -409.8532 -409.8532 -0.013724939 -0.010995162 -0.028364859 -0.0018147956 -409.8532 0 439300 -409.8532 -409.8532 -6.2098833e-05 -0.00079542022 0.00052030006 8.8823655e-05 -409.8532 0 439400 -409.8532 -409.8532 1.4694546e-06 6.7430822e-06 -5.8855229e-06 3.5508045e-06 -409.8532 0 439500 -409.8532 -409.8532 -2.1812708e-08 -2.3283019e-08 -1.1900505e-08 -3.0254599e-08 -409.8532 0 439549 -409.8532 -409.8532 -5.170967e-10 1.4769883e-10 -8.9737112e-10 -8.016178e-10 -409.8532 0 Loop time of 0.741707 on 1 procs for 703 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.853183477 -409.853197175 -409.853197175 Force two-norm initial, final = 0.0302156 2.00059e-12 Force max component initial, final = 0.0243125 7.69e-13 Final line search alpha, max atom move = 1 7.69e-13 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6486 | 0.6486 | 0.6486 | 0.0 | 87.45 Neigh | 0.0057952 | 0.0057952 | 0.0057952 | 0.0 | 0.78 Comm | 0.019987 | 0.019987 | 0.019987 | 0.0 | 2.69 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.00074577 | 0.00074577 | 0.00074577 | 0.0 | 0.10 Other | | 0.06646 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 439549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439549 -409.86842 -409.86842 -84.424197 -26.335468 -24.775813 -202.16131 -409.86842 0 439600 -409.86861 -409.86861 -9.9049479 -6.9275294 -16.076621 -6.7106929 -409.86861 0 439700 -409.86861 -409.86861 0.050154262 0.25785782 0.29179393 -0.39918897 -409.86861 0 439800 -409.86861 -409.86861 -0.075317596 0.092368135 -0.16197072 -0.1563502 -409.86861 0 439900 -409.86861 -409.86861 -0.12543254 -0.18593452 -0.044717961 -0.14564512 -409.86861 0 440000 -409.86861 -409.86861 -0.043458381 -0.012974007 -0.079346909 -0.038054227 -409.86861 0 440100 -409.86861 -409.86861 -8.0350726e-05 0.00011263132 4.8689961e-05 -0.00040237346 -409.86861 0 440196 -409.86861 -409.86861 -2.6386915e-05 -2.6295465e-05 -2.5838926e-05 -2.7026356e-05 -409.86861 0 Loop time of 0.765903 on 1 procs for 647 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.868421321 -409.868611447 -409.868611447 Force two-norm initial, final = 0.183818 6.21384e-08 Force max component initial, final = 0.173242 2.31602e-08 Final line search alpha, max atom move = 1 2.31602e-08 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65194 | 0.65194 | 0.65194 | 0.0 | 85.12 Neigh | 0.018173 | 0.018173 | 0.018173 | 0.0 | 2.37 Comm | 0.020036 | 0.020036 | 0.020036 | 0.0 | 2.62 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00068378 | 0.00068378 | 0.00068378 | 0.0 | 0.09 Other | | 0.07496 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 38 Dangerous builds = 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 : 440196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440196 -409.89619 -409.89619 -90.998465 95.053523 -40.097398 -327.95152 -409.89619 0 440200 -409.89642 -409.89642 -370.94798 -479.87223 -136.44277 -496.52895 -409.89642 0 440300 -409.89669 -409.89669 0.3850454 0.038119782 2.6009694 -1.483953 -409.89669 0 440400 -409.89669 -409.89669 0.12192622 1.276226 -1.3152362 0.40478883 -409.89669 0 440500 -409.89669 -409.89669 0.48614741 0.61768586 0.76850495 0.072251415 -409.89669 0 440600 -409.89669 -409.89669 -0.00052306953 -0.0082059253 -0.0068597836 0.0134965 -409.89669 0 440648 -409.89669 -409.89669 -0.011442008 -0.0034271124 -0.020381405 -0.010517506 -409.89669 0 Loop time of 0.650028 on 1 procs for 452 steps with 116 atoms 74.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.896191793 -409.896693504 -409.896693504 Force two-norm initial, final = 0.306893 1.9893e-05 Force max component initial, final = 0.281016 1.74632e-05 Final line search alpha, max atom move = 1 1.74632e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56155 | 0.56155 | 0.56155 | 0.0 | 86.39 Neigh | 0.031657 | 0.031657 | 0.031657 | 0.0 | 4.87 Comm | 0.014144 | 0.014144 | 0.014144 | 0.0 | 2.18 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00048828 | 0.00048828 | 0.00048828 | 0.0 | 0.08 Other | | 0.04209 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 440648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440648 -409.93532 -409.93532 -126.87143 138.96691 -57.607116 -461.97407 -409.93532 0 440700 -409.93629 -409.93629 5.1334655 -15.221213 33.889239 -3.267629 -409.93629 0 440800 -409.93633 -409.93633 0.033852473 -3.2999912 -0.46397414 3.8655227 -409.93633 0 440900 -409.93633 -409.93633 0.013347217 1.1634612 0.21406382 -1.3374833 -409.93633 0 441000 -409.93633 -409.93633 0.033712855 0.327527 -0.096540847 -0.12984759 -409.93633 0 441100 -409.93633 -409.93633 0.0080430911 0.18194179 -0.070229476 -0.087583036 -409.93633 0 441200 -409.93633 -409.93633 -0.00019557932 -0.0022415567 -0.00018110881 0.0018359275 -409.93633 0 441300 -409.93633 -409.93633 1.178211e-06 9.2089115e-06 3.2606045e-07 -6.0003391e-06 -409.93633 0 441400 -409.93633 -409.93633 4.4005752e-08 1.302342e-06 1.4968327e-06 -2.6671575e-06 -409.93633 0 441464 -409.93633 -409.93633 1.6348801e-08 5.8636182e-08 1.2256012e-08 -2.1845791e-08 -409.93633 0 Loop time of 1.10772 on 1 procs for 816 steps with 116 atoms 78.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.935316847 -409.936327048 -409.936327048 Force two-norm initial, final = 0.433671 5.51063e-11 Force max component initial, final = 0.395821 5.02277e-11 Final line search alpha, max atom move = 1 5.02277e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92311 | 0.92311 | 0.92311 | 0.0 | 83.33 Neigh | 0.039596 | 0.039596 | 0.039596 | 0.0 | 3.57 Comm | 0.052341 | 0.052341 | 0.052341 | 0.0 | 4.73 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00080466 | 0.00080466 | 0.00080466 | 0.0 | 0.07 Other | | 0.09171 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 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 : 441464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441464 -409.98483 -409.98483 -156.39731 181.51647 -72.1229 -578.58551 -409.98483 0 441500 -409.98635 -409.98635 9.1807672 19.145823 -1.4859485 9.8824267 -409.98635 0 441600 -409.98643 -409.98643 -0.33965721 5.9242301 -3.4994928 -3.443709 -409.98643 0 441700 -409.98643 -409.98643 1.7243027 2.8408036 1.0004356 1.3316688 -409.98643 0 441800 -409.98643 -409.98643 1.3471448 0.79406092 2.4928065 0.75456702 -409.98643 0 441900 -409.98643 -409.98643 -0.054921894 -0.13062533 -0.085980306 0.051839953 -409.98643 0 441932 -409.98643 -409.98643 -0.0006521317 -0.00045466398 0.0012238942 -0.0027256254 -409.98643 0 Loop time of 0.590671 on 1 procs for 468 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.984829626 -409.986429527 -409.986429527 Force two-norm initial, final = 0.545057 1.01526e-05 Force max component initial, final = 0.495668 2.33525e-06 Final line search alpha, max atom move = 1 2.33525e-06 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45948 | 0.45948 | 0.45948 | 0.0 | 77.79 Neigh | 0.072711 | 0.072711 | 0.072711 | 0.0 | 12.31 Comm | 0.014859 | 0.014859 | 0.014859 | 0.0 | 2.52 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00048065 | 0.00048065 | 0.00048065 | 0.0 | 0.08 Other | | 0.04306 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 48 Dangerous builds = 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 : 441932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441932 -410.04395 -410.04395 -232.68739 115.40503 -106.68129 -706.78591 -410.04395 0 442000 -410.04633 -410.04633 -14.702365 -17.390193 -20.466237 -6.2506637 -410.04633 0 442100 -410.04637 -410.04637 -0.37535549 0.80297012 -0.80908065 -1.1199559 -410.04637 0 442200 -410.04637 -410.04637 0.56354496 0.17816067 1.0319517 0.48052255 -410.04637 0 442300 -410.04637 -410.04637 0.3017553 0.48462225 0.26197353 0.15867013 -410.04637 0 442400 -410.04637 -410.04637 0.10514814 0.098215012 0.091871336 0.12535808 -410.04637 0 442500 -410.04637 -410.04637 0.00016954843 -0.001451742 0.00050874287 0.0014516445 -410.04637 0 442600 -410.04637 -410.04637 6.9959135e-05 0.00010921639 9.199339e-05 8.6676266e-06 -410.04637 0 442607 -410.04637 -410.04637 -4.7952206e-06 2.1437782e-05 -2.4436723e-05 -1.1386721e-05 -410.04637 0 Loop time of 0.872457 on 1 procs for 675 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.043949138 -410.04637122 -410.04637122 Force two-norm initial, final = 0.648161 3.0011e-08 Force max component initial, final = 0.6054 2.09277e-08 Final line search alpha, max atom move = 1 2.09277e-08 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73201 | 0.73201 | 0.73201 | 0.0 | 83.90 Neigh | 0.050076 | 0.050076 | 0.050076 | 0.0 | 5.74 Comm | 0.022111 | 0.022111 | 0.022111 | 0.0 | 2.53 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.0007472 | 0.0007472 | 0.0007472 | 0.0 | 0.09 Other | | 0.06734 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 442607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442607 -410.11119 -410.11119 -254.04683 189.70085 -97.311687 -854.52965 -410.11119 0 442700 -410.11437 -410.11437 18.28953 21.332608 21.210784 12.325198 -410.11437 0 442800 -410.1144 -410.1144 -0.24417984 -0.32936766 0.22898089 -0.63215276 -410.1144 0 442900 -410.1144 -410.1144 -0.19500055 -0.061076947 0.2049837 -0.7289084 -410.1144 0 443000 -410.1144 -410.1144 -0.0018570141 -0.027335401 -0.057232421 0.078996779 -410.1144 0 443100 -410.1144 -410.1144 -0.0068820982 -0.0046287448 -0.1372603 0.12124275 -410.1144 0 443200 -410.1144 -410.1144 -0.00022913267 -0.00026155708 -0.00022844046 -0.00019740046 -410.1144 0 443300 -410.1144 -410.1144 -4.3365748e-07 -1.7488636e-06 -2.1243066e-06 2.5721978e-06 -410.1144 0 443400 -410.1144 -410.1144 7.9776449e-09 2.5904137e-08 -3.9884823e-08 3.791362e-08 -410.1144 0 443500 -410.1144 -410.1144 1.2919075e-09 7.9361098e-10 8.4936906e-12 3.0736178e-09 -410.1144 0 443544 -410.1144 -410.1144 -8.5027678e-10 -4.3649303e-10 -1.4299469e-10 -1.9713426e-09 -410.1144 0 Loop time of 1.22649 on 1 procs for 937 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.11119374 -410.114397325 -410.114397325 Force two-norm initial, final = 0.7827 2.04809e-12 Force max component initial, final = 0.731788 1.68845e-12 Final line search alpha, max atom move = 1 1.68845e-12 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0586 | 1.0586 | 1.0586 | 0.0 | 86.31 Neigh | 0.043677 | 0.043677 | 0.043677 | 0.0 | 3.56 Comm | 0.030676 | 0.030676 | 0.030676 | 0.0 | 2.50 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.02 Modify | 0.00097585 | 0.00097585 | 0.00097585 | 0.0 | 0.08 Other | | 0.09232 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 90 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 443544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443544 -410.18331 -410.18331 -260.94747 202.14782 -98.318066 -886.67216 -410.18331 0 443600 -410.18668 -410.18668 -97.15459 -80.227947 -162.30945 -48.926378 -410.18668 0 443700 -410.18682 -410.18682 -3.750218 2.7810204 -9.2007081 -4.8309663 -410.18682 0 443800 -410.18682 -410.18682 -0.52710307 -0.26179984 0.37218939 -1.6916988 -410.18682 0 443900 -410.18682 -410.18682 0.13532908 0.31554321 -1.4169228 1.5073669 -410.18682 0 444000 -410.18682 -410.18682 0.30553853 -0.083120235 0.67933451 0.3204013 -410.18682 0 444100 -410.18682 -410.18682 0.039673571 0.044243763 0.023635343 0.051141607 -410.18682 0 444200 -410.18682 -410.18682 0.19149945 0.064480518 0.27443702 0.23558082 -410.18682 0 444300 -410.18682 -410.18682 -0.00011109411 0.00028534554 0.0007110978 -0.0013297257 -410.18682 0 444400 -410.18682 -410.18682 3.1133628e-05 1.7625715e-05 -2.144048e-05 9.7215649e-05 -410.18682 0 444500 -410.18682 -410.18682 1.3620385e-08 3.0693333e-08 1.115203e-09 9.0526189e-09 -410.18682 0 444536 -410.18682 -410.18682 -1.8702019e-08 -1.9531964e-08 -2.3113761e-08 -1.3460333e-08 -410.18682 0 Loop time of 1.34839 on 1 procs for 992 steps with 116 atoms 78.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.183311369 -410.186824965 -410.186824965 Force two-norm initial, final = 0.81306 2.90396e-11 Force max component initial, final = 0.759134 1.97855e-11 Final line search alpha, max atom move = 1 1.97855e-11 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1248 | 1.1248 | 1.1248 | 0.0 | 83.41 Neigh | 0.084639 | 0.084639 | 0.084639 | 0.0 | 6.28 Comm | 0.03081 | 0.03081 | 0.03081 | 0.0 | 2.28 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.02 Modify | 0.00099492 | 0.00099492 | 0.00099492 | 0.0 | 0.07 Other | | 0.107 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 76 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 444536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444536 -410.25503 -410.25503 -211.30438 225.65373 -92.70492 -766.86194 -410.25503 0 444600 -410.25791 -410.25791 5.0655601 8.4416197 -2.8671856 9.6222461 -410.25791 0 444700 -410.25801 -410.25801 -4.7695309 -7.8901725 -3.6808039 -2.7376163 -410.25801 0 444800 -410.25801 -410.25801 -1.0649799 -0.46710411 -1.9908258 -0.73700972 -410.25801 0 444900 -410.25801 -410.25801 0.91364487 0.10394736 2.4032723 0.23371498 -410.25801 0 445000 -410.25801 -410.25801 0.38565569 0.32003859 0.71540702 0.12152145 -410.25801 0 445100 -410.25801 -410.25801 0.025351312 -0.036010962 0.11203077 3.413032e-05 -410.25801 0 445128 -410.25801 -410.25801 0.022064432 0.031154396 0.014270265 0.020768634 -410.25801 0 Loop time of 1.13276 on 1 procs for 592 steps with 116 atoms 53.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.255030325 -410.258009832 -410.258009832 Force two-norm initial, final = 0.719355 3.92102e-05 Force max component initial, final = 0.656399 2.66547e-05 Final line search alpha, max atom move = 1 2.66547e-05 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96358 | 0.96358 | 0.96358 | 0.0 | 85.06 Neigh | 0.040838 | 0.040838 | 0.040838 | 0.0 | 3.61 Comm | 0.034007 | 0.034007 | 0.034007 | 0.0 | 3.00 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00060606 | 0.00060606 | 0.00060606 | 0.0 | 0.05 Other | | 0.09361 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 445128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445128 -410.31912 -410.31912 -163.70568 225.3303 -52.187338 -664.25999 -410.31912 0 445200 -410.32137 -410.32137 2.8919895 22.454542 6.8207491 -20.599323 -410.32137 0 445300 -410.32142 -410.32142 0.92219253 3.0865714 -0.85769142 0.53769763 -410.32142 0 445400 -410.32142 -410.32142 0.85205382 -1.0776349 1.2976438 2.3361526 -410.32142 0 445500 -410.32142 -410.32142 0.095356036 0.0034935234 0.28667413 -0.0040995483 -410.32142 0 445600 -410.32142 -410.32142 0.16128273 0.1706607 0.12863086 0.18455662 -410.32142 0 445700 -410.32142 -410.32142 0.00081362213 0.026594753 0.019959196 -0.044113082 -410.32142 0 445800 -410.32142 -410.32142 0.0031852424 -0.0020275158 0.0068060635 0.0047771796 -410.32142 0 445900 -410.32142 -410.32142 -6.1262268e-08 -2.6807479e-06 3.1620825e-06 -6.6512147e-07 -410.32142 0 446000 -410.32142 -410.32142 -2.4963773e-08 -3.2065314e-08 -1.5182676e-08 -2.764333e-08 -410.32142 0 446024 -410.32142 -410.32142 -4.0466102e-09 -7.1213042e-09 -1.0361052e-08 5.3425255e-09 -410.32142 0 Loop time of 1.17494 on 1 procs for 896 steps with 116 atoms 73.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.319118381 -410.321421104 -410.321421104 Force two-norm initial, final = 0.628977 1.68993e-11 Force max component initial, final = 0.568466 8.86607e-12 Final line search alpha, max atom move = 1 8.86607e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0258 | 1.0258 | 1.0258 | 0.0 | 87.31 Neigh | 0.031032 | 0.031032 | 0.031032 | 0.0 | 2.64 Comm | 0.041615 | 0.041615 | 0.041615 | 0.0 | 3.54 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.00086451 | 0.00086451 | 0.00086451 | 0.0 | 0.07 Other | | 0.07544 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 Neighbor list builds = 66 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 446024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446024 -410.3699 -410.3699 -82.129753 206.77375 -30.126276 -423.03673 -410.3699 0 446100 -410.37112 -410.37112 4.544419 5.3017431 14.830285 -6.4987712 -410.37112 0 446200 -410.37113 -410.37113 3.9274204 4.303546 2.8050899 4.6736254 -410.37113 0 446300 -410.37113 -410.37113 -0.024089806 0.014791856 -0.1908683 0.10380703 -410.37113 0 446400 -410.37113 -410.37113 -0.0081866065 -7.5914591e-05 0.035450341 -0.059934246 -410.37113 0 446500 -410.37113 -410.37113 -0.015435722 -0.067445345 0.0049017455 0.016236435 -410.37113 0 446600 -410.37113 -410.37113 -0.014415223 -0.01096623 -0.019758218 -0.01252122 -410.37113 0 446700 -410.37113 -410.37113 -0.0051741269 -0.0046209012 -0.0049043935 -0.005997086 -410.37113 0 446800 -410.37113 -410.37113 -0.00011483472 -5.1568628e-05 -0.00016194226 -0.00013099328 -410.37113 0 446874 -410.37113 -410.37113 -3.6937969e-07 -4.9843095e-07 -6.0863719e-07 -1.070925e-09 -410.37113 0 Loop time of 1.27567 on 1 procs for 850 steps with 116 atoms 64.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.369899811 -410.371127417 -410.371127417 Force two-norm initial, final = 0.426178 8.55985e-10 Force max component initial, final = 0.361975 5.20768e-10 Final line search alpha, max atom move = 1 5.20768e-10 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1009 | 1.1009 | 1.1009 | 0.0 | 86.30 Neigh | 0.021944 | 0.021944 | 0.021944 | 0.0 | 1.72 Comm | 0.051399 | 0.051399 | 0.051399 | 0.0 | 4.03 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.000772 | 0.000772 | 0.000772 | 0.0 | 0.06 Other | | 0.1005 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 52 Dangerous builds = 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 : 446874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446874 -410.40079 -410.40079 -49.829025 112.27456 -30.256372 -231.50527 -410.40079 0 446900 -410.4012 -410.4012 -13.744922 -22.688435 -7.4999427 -11.046389 -410.4012 0 447000 -410.40123 -410.40123 -4.3514939 1.0906354 -8.0795852 -6.065532 -410.40123 0 447100 -410.40123 -410.40123 -1.1311517 -2.1275952 -2.239905 0.97404515 -410.40123 0 447200 -410.40123 -410.40123 -0.33127151 0.42204419 -0.57105699 -0.84480172 -410.40123 0 447300 -410.40123 -410.40123 -0.28347016 -0.16063876 -0.39859536 -0.29117634 -410.40123 0 447400 -410.40123 -410.40123 -0.09953403 -0.11237456 -0.090928526 -0.095298999 -410.40123 0 447500 -410.40123 -410.40123 -0.16869255 -0.25265909 -0.095791164 -0.1576274 -410.40123 0 447600 -410.40123 -410.40123 -0.00048006876 -0.038747027 0.029062341 0.0082444798 -410.40123 0 447700 -410.40123 -410.40123 0.00012885253 7.0885219e-05 -6.6093379e-05 0.00038176576 -410.40123 0 447754 -410.40123 -410.40123 0.00061097505 0.00090566237 0.00032116164 0.00060610112 -410.40123 0 Loop time of 1.7461 on 1 procs for 880 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.400786858 -410.401233081 -410.401233081 Force two-norm initial, final = 0.236457 9.73468e-07 Force max component initial, final = 0.198072 7.74731e-07 Final line search alpha, max atom move = 1 7.74731e-07 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5388 | 1.5388 | 1.5388 | 0.0 | 88.13 Neigh | 0.014322 | 0.014322 | 0.014322 | 0.0 | 0.82 Comm | 0.052619 | 0.052619 | 0.052619 | 0.0 | 3.01 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.01 Modify | 0.00089574 | 0.00089574 | 0.00089574 | 0.0 | 0.05 Other | | 0.1393 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 447754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447754 -410.40761 -410.40761 25.261886 38.599392 4.4653915 32.720874 -410.40761 0 447800 -410.40762 -410.40762 0.12991684 0.024608935 0.83652913 -0.47138753 -410.40762 0 447900 -410.40762 -410.40762 0.49573542 0.758435 -0.10493045 0.83370169 -410.40762 0 448000 -410.40762 -410.40762 0.00047154418 0.00048316544 0.0012991913 -0.00036772414 -410.40762 0 448100 -410.40762 -410.40762 1.6752454e-06 -3.7760043e-06 1.9749133e-06 6.8268272e-06 -410.40762 0 448200 -410.40762 -410.40762 9.4740499e-08 3.4720462e-08 1.4423328e-07 1.0526776e-07 -410.40762 0 448300 -410.40762 -410.40762 5.1850242e-09 1.4733204e-09 6.2404665e-09 7.8412856e-09 -410.40762 0 448304 -410.40762 -410.40762 3.0114691e-09 2.247603e-09 3.498157e-09 3.2886473e-09 -410.40762 0 Loop time of 1.05321 on 1 procs for 550 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.407605722 -410.407622738 -410.407622738 Force two-norm initial, final = 0.0479348 5.11186e-12 Force max component initial, final = 0.033023 2.99287e-12 Final line search alpha, max atom move = 1 2.99287e-12 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91738 | 0.91738 | 0.91738 | 0.0 | 87.10 Neigh | 0.0015328 | 0.0015328 | 0.0015328 | 0.0 | 0.15 Comm | 0.014446 | 0.014446 | 0.014446 | 0.0 | 1.37 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.00054264 | 0.00054264 | 0.00054264 | 0.0 | 0.05 Other | | 0.1191 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 448304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448304 -410.38915 -410.38915 5.9118441 -95.288858 21.871905 91.152486 -410.38915 0 448400 -410.38929 -410.38929 -2.1392848 -0.88434648 -3.0330341 -2.5004738 -410.38929 0 448500 -410.38929 -410.38929 -0.003734322 0.0050837581 0.0021065086 -0.018393233 -410.38929 0 448600 -410.38929 -410.38929 -0.00012013865 -0.00061938757 -0.00050907387 0.00076804548 -410.38929 0 448700 -410.38929 -410.38929 -4.3992282e-05 -5.3120988e-05 -3.8930505e-05 -3.9925353e-05 -410.38929 0 448800 -410.38929 -410.38929 -5.5769813e-09 -7.472028e-09 -4.7792043e-09 -4.4797115e-09 -410.38929 0 448876 -410.38929 -410.38929 -4.1223821e-09 1.423925e-09 -6.764582e-09 -7.0264892e-09 -410.38929 0 Loop time of 1.11803 on 1 procs for 572 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.389151452 -410.389285933 -410.389285933 Force two-norm initial, final = 0.125812 8.54539e-12 Force max component initial, final = 0.0815241 6.01123e-12 Final line search alpha, max atom move = 1 6.01123e-12 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0469 | 1.0469 | 1.0469 | 0.0 | 93.63 Neigh | 0.0063119 | 0.0063119 | 0.0063119 | 0.0 | 0.56 Comm | 0.015327 | 0.015327 | 0.015327 | 0.0 | 1.37 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.01 Modify | 0.00054574 | 0.00054574 | 0.00054574 | 0.0 | 0.05 Other | | 0.0489 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 14 Dangerous builds = 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 : 448876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448876 -410.34848 -410.34848 51.481557 -205.07628 19.147097 340.37386 -410.34848 0 448900 -410.34924 -410.34924 25.155436 52.41187 31.297543 -8.2431051 -410.34924 0 449000 -410.34931 -410.34931 0.12586061 -3.1050806 -0.65970058 4.142363 -410.34931 0 449100 -410.34931 -410.34931 -2.8444386 -3.2848185 -2.0737962 -3.1747011 -410.34931 0 449200 -410.34931 -410.34931 -0.073455143 0.077483787 1.3977876 -1.6956368 -410.34931 0 449300 -410.34931 -410.34931 0.0065374243 -0.021128673 0.035480609 0.005260337 -410.34931 0 449400 -410.34931 -410.34931 -0.0013200544 0.007572625 -0.0088792367 -0.0026535515 -410.34931 0 449500 -410.34931 -410.34931 -2.1261763e-05 -0.00057455654 0.00057047873 -5.9707482e-05 -410.34931 0 449600 -410.34931 -410.34931 0.00044675249 0.00044751739 0.0004461343 0.00044660576 -410.34931 0 449611 -410.34931 -410.34931 -5.5132598e-07 -1.0819639e-06 2.0348596e-07 -7.7549999e-07 -410.34931 0 Loop time of 1.47077 on 1 procs for 735 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.348477164 -410.349311118 -410.349311118 Force two-norm initial, final = 0.359641 5.89606e-08 Force max component initial, final = 0.291209 1.61768e-08 Final line search alpha, max atom move = 1 1.61768e-08 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.286 | 1.286 | 1.286 | 0.0 | 87.44 Neigh | 0.029277 | 0.029277 | 0.029277 | 0.0 | 1.99 Comm | 0.037304 | 0.037304 | 0.037304 | 0.0 | 2.54 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.01 Modify | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 0.05 Other | | 0.1173 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 68 Dangerous builds = 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 : 449611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449611 -410.29174 -410.29174 134.45793 -240.05564 68.410034 575.01941 -410.29174 0 449700 -410.29352 -410.29352 -1.612034 -1.8609665 -6.893238 3.9181025 -410.29352 0 449800 -410.29355 -410.29355 -0.32556223 -0.47633568 1.3670373 -1.8673883 -410.29355 0 449900 -410.29355 -410.29355 0.29092499 0.76389625 1.1428125 -1.0339338 -410.29355 0 450000 -410.29355 -410.29355 -0.94979205 -0.3154933 -1.8043643 -0.72951857 -410.29355 0 450100 -410.29355 -410.29355 -1.0763788 -0.27578685 -1.9211107 -1.0322389 -410.29355 0 450200 -410.29355 -410.29355 -0.37126316 -0.46019134 -0.098037093 -0.55556105 -410.29355 0 450300 -410.29355 -410.29355 -0.79033613 -0.17758215 -0.98328683 -1.2101394 -410.29355 0 450400 -410.29355 -410.29355 0.0093905816 0.052775113 0.010792933 -0.035396301 -410.29355 0 450500 -410.29355 -410.29355 0.00065647041 0.0010836133 0.0004128812 0.00047291669 -410.29355 0 450600 -410.29355 -410.29355 9.2594811e-06 1.1791883e-05 7.9531886e-06 8.0333715e-06 -410.29355 0 450700 -410.29355 -410.29355 1.1095761e-08 1.7605045e-07 -1.1046878e-07 -3.2294381e-08 -410.29355 0 450800 -410.29355 -410.29355 -7.7763079e-09 -3.3606284e-08 1.3255867e-08 -2.9785071e-09 -410.29355 0 450900 -410.29355 -410.29355 1.3713014e-08 8.770143e-09 1.4854265e-08 1.7514633e-08 -410.29355 0 450908 -410.29355 -410.29355 -2.8862933e-09 -9.3741857e-09 -1.2872191e-08 1.3587497e-08 -410.29355 0 Loop time of 1.96778 on 1 procs for 1297 steps with 116 atoms 68.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.291738327 -410.293547783 -410.293547783 Force two-norm initial, final = 0.563394 2.26741e-11 Force max component initial, final = 0.491992 1.16236e-11 Final line search alpha, max atom move = 1 1.16236e-11 Iterations, force evaluations = 1297 2594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6959 | 1.6959 | 1.6959 | 0.0 | 86.18 Neigh | 0.054825 | 0.054825 | 0.054825 | 0.0 | 2.79 Comm | 0.038216 | 0.038216 | 0.038216 | 0.0 | 1.94 Output | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 0.02 Modify | 0.0014119 | 0.0014119 | 0.0014119 | 0.0 | 0.07 Other | | 0.1771 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 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 : 450908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450908 -410.22469 -410.22469 203.59202 -250.86798 107.518 754.12605 -410.22469 0 451000 -410.22739 -410.22739 -1.8571062 -0.80735328 -0.97383581 -3.7901294 -410.22739 0 451100 -410.22741 -410.22741 0.13909533 0.27225679 0.19890076 -0.053871552 -410.22741 0 451200 -410.22741 -410.22741 -0.1658404 -0.056363386 -0.28517306 -0.15598477 -410.22741 0 451300 -410.22741 -410.22741 -0.059976609 -1.37615 -1.1467986 2.3430188 -410.22741 0 451400 -410.22741 -410.22741 9.7004105e-05 -0.0017218954 0.00034915673 0.001663751 -410.22741 0 451500 -410.22741 -410.22741 3.9329665e-06 6.8913865e-07 4.3438847e-06 6.7658761e-06 -410.22741 0 451600 -410.22741 -410.22741 -1.2055154e-09 5.8379773e-08 1.2188888e-10 -6.2118208e-08 -410.22741 0 451695 -410.22741 -410.22741 -2.1931921e-08 -8.954335e-09 -4.0394716e-08 -1.6446711e-08 -410.22741 0 Loop time of 1.06671 on 1 procs for 787 steps with 116 atoms 79.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.224688875 -410.227408823 -410.227408823 Force two-norm initial, final = 0.717438 3.83167e-11 Force max component initial, final = 0.645311 3.45691e-11 Final line search alpha, max atom move = 1 3.45691e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86048 | 0.86048 | 0.86048 | 0.0 | 80.67 Neigh | 0.034774 | 0.034774 | 0.034774 | 0.0 | 3.26 Comm | 0.02547 | 0.02547 | 0.02547 | 0.0 | 2.39 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00087094 | 0.00087094 | 0.00087094 | 0.0 | 0.08 Other | | 0.145 | | | 13.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 451695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451695 -410.1855 -410.1855 129.08241 24.522921 -100.02954 462.75384 -410.1855 0 451700 -410.18618 -410.18618 -234.42382 -225.60702 -156.72534 -320.93909 -410.18618 0 451800 -410.18649 -410.18649 8.5947067 17.345046 0.12765986 8.3114144 -410.18649 0 451900 -410.18649 -410.18649 -0.90083366 0.65813868 -2.24208 -1.1185596 -410.18649 0 452000 -410.18649 -410.18649 -0.3161878 -0.43842048 -0.36172864 -0.14841429 -410.18649 0 452100 -410.18649 -410.18649 -0.029694103 -0.018083205 -0.038478726 -0.032520379 -410.18649 0 452200 -410.18649 -410.18649 0.00011930391 -3.0020486e-05 0.00039125485 -3.3226262e-06 -410.18649 0 452245 -410.18649 -410.18649 -1.2961127e-06 -4.213016e-05 -1.3670543e-05 5.1912365e-05 -410.18649 0 Loop time of 0.604369 on 1 procs for 550 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 = -410.185496993 -410.186493341 -410.186493341 Force two-norm initial, final = 0.424739 8.60011e-08 Force max component initial, final = 0.396051 4.44251e-08 Final line search alpha, max atom move = 1 4.44251e-08 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50344 | 0.50344 | 0.50344 | 0.0 | 83.30 Neigh | 0.029005 | 0.029005 | 0.029005 | 0.0 | 4.80 Comm | 0.017946 | 0.017946 | 0.017946 | 0.0 | 2.97 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.000561 | 0.000561 | 0.000561 | 0.0 | 0.09 Other | | 0.05329 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 62 Dangerous builds = 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 : 452245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452245 -410.10862 -410.10862 239.61276 -251.30679 93.467633 876.67745 -410.10862 0 452300 -410.11203 -410.11203 -30.35565 50.200761 -44.584654 -96.683058 -410.11203 0 452400 -410.11211 -410.11211 -1.9215603 -0.5433941 0.086574894 -5.3078618 -410.11211 0 452500 -410.11211 -410.11211 -0.15077096 -0.10687568 -0.26290925 -0.082527967 -410.11211 0 452600 -410.11211 -410.11211 0.022599853 0.025458908 0.015419592 0.026921058 -410.11211 0 452700 -410.11211 -410.11211 -0.0024450035 -0.00708307 -0.0015616684 0.0013097278 -410.11211 0 452800 -410.11211 -410.11211 -4.8305511e-06 -1.9525762e-06 6.7538933e-06 -1.929297e-05 -410.11211 0 452900 -410.11211 -410.11211 -3.5638667e-06 7.0345763e-06 -1.3535992e-05 -4.1901845e-06 -410.11211 0 453000 -410.11211 -410.11211 8.7654228e-08 -2.3167512e-07 3.3227543e-07 1.6236238e-07 -410.11211 0 453100 -410.11211 -410.11211 -1.5494851e-09 -1.0583474e-09 -2.1732123e-09 -1.4168957e-09 -410.11211 0 453141 -410.11211 -410.11211 -1.9888434e-09 1.1200176e-09 -7.0359097e-09 -5.0638091e-11 -410.11211 0 Loop time of 1.29543 on 1 procs for 896 steps with 116 atoms 72.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.108620799 -410.112107653 -410.112107653 Force two-norm initial, final = 0.820122 6.29798e-12 Force max component initial, final = 0.750395 6.02328e-12 Final line search alpha, max atom move = 1 6.02328e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1481 | 1.1481 | 1.1481 | 0.0 | 88.62 Neigh | 0.026876 | 0.026876 | 0.026876 | 0.0 | 2.07 Comm | 0.027131 | 0.027131 | 0.027131 | 0.0 | 2.09 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.00099874 | 0.00099874 | 0.00099874 | 0.0 | 0.08 Other | | 0.09218 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 55 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 453141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453141 -410.0373 -410.0373 234.80409 -243.12744 93.614142 853.92558 -410.0373 0 453200 -410.04047 -410.04047 10.594569 17.588229 3.959247 10.236232 -410.04047 0 453300 -410.04054 -410.04054 -0.12575206 2.0860486 -1.6715182 -0.79178653 -410.04054 0 453400 -410.04054 -410.04054 0.14959309 -0.047856377 0.10448236 0.39215328 -410.04054 0 453500 -410.04054 -410.04054 0.0028287521 -0.11803834 0.074287733 0.05223686 -410.04054 0 453600 -410.04054 -410.04054 0.00010560529 0.00043951225 -0.00019032658 6.763019e-05 -410.04054 0 453700 -410.04054 -410.04054 1.7252883e-07 -5.5564007e-06 7.6601733e-06 -1.5861861e-06 -410.04054 0 453713 -410.04054 -410.04054 -1.6510896e-06 2.5843452e-07 1.677168e-05 -2.1983383e-05 -410.04054 0 Loop time of 0.758895 on 1 procs for 572 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.037303978 -410.040541946 -410.040541946 Force two-norm initial, final = 0.798085 2.37175e-08 Force max component initial, final = 0.731075 1.88178e-08 Final line search alpha, max atom move = 1 1.88178e-08 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61286 | 0.61286 | 0.61286 | 0.0 | 80.76 Neigh | 0.030835 | 0.030835 | 0.030835 | 0.0 | 4.06 Comm | 0.030997 | 0.030997 | 0.030997 | 0.0 | 4.08 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00059152 | 0.00059152 | 0.00059152 | 0.0 | 0.08 Other | | 0.0835 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 453713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453713 -409.97343 -409.97343 246.63835 -160.29111 100.32473 799.88143 -409.97343 0 453800 -409.97621 -409.97621 -4.0818659 -7.5807001 -2.457403 -2.2074945 -409.97621 0 453900 -409.97623 -409.97623 0.77993773 0.59125438 0.76205015 0.98650868 -409.97623 0 454000 -409.97623 -409.97623 0.080489825 0.0348095 0.14743551 0.059224468 -409.97623 0 454100 -409.97623 -409.97623 -0.0040258683 -0.076414625 0.0036045132 0.060732507 -409.97623 0 454200 -409.97623 -409.97623 -0.0042899445 0.0030412932 -0.0089839209 -0.0069272058 -409.97623 0 454300 -409.97623 -409.97623 -7.6915247e-06 0.00017135737 -5.5866963e-05 -0.00013856498 -409.97623 0 454400 -409.97623 -409.97623 9.2405811e-08 1.4774445e-06 4.8942457e-07 -1.6896516e-06 -409.97623 0 454500 -409.97623 -409.97623 5.8039057e-08 8.374607e-08 -2.9134531e-09 9.3284556e-08 -409.97623 0 454563 -409.97623 -409.97623 2.2594176e-09 5.7053704e-09 -3.0646033e-09 4.1374858e-09 -409.97623 0 Loop time of 1.24451 on 1 procs for 850 steps with 116 atoms 73.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.973426965 -409.97623255 -409.97623255 Force two-norm initial, final = 0.735298 7.90258e-12 Force max component initial, final = 0.684953 4.88744e-12 Final line search alpha, max atom move = 1 4.88744e-12 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0689 | 1.0689 | 1.0689 | 0.0 | 85.89 Neigh | 0.043672 | 0.043672 | 0.043672 | 0.0 | 3.51 Comm | 0.050579 | 0.050579 | 0.050579 | 0.0 | 4.06 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.01 Modify | 0.00085688 | 0.00085688 | 0.00085688 | 0.0 | 0.07 Other | | 0.08035 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 61 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 454563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454563 -409.92011 -409.92011 185.44352 -188.06376 73.499021 670.89531 -409.92011 0 454600 -409.92197 -409.92197 -58.901411 -120.38459 -14.866514 -41.453131 -409.92197 0 454700 -409.92206 -409.92206 0.34220386 -0.65932523 1.7695348 -0.083597963 -409.92206 0 454800 -409.92206 -409.92206 0.21306622 0.2431573 0.45350466 -0.057463305 -409.92206 0 454900 -409.92206 -409.92206 0.17752629 0.044756277 0.11427571 0.37354689 -409.92206 0 455000 -409.92207 -409.92207 0.077263589 0.062891666 0.088666943 0.080232156 -409.92207 0 455015 -409.92207 -409.92207 0.00014758429 -0.021834751 -0.00041696331 0.022694467 -409.92207 0 Loop time of 0.858424 on 1 procs for 452 steps with 116 atoms 53.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.920106586 -409.922065003 -409.922065003 Force two-norm initial, final = 0.625602 2.70999e-05 Force max component initial, final = 0.574632 1.94361e-05 Final line search alpha, max atom move = 1 1.94361e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72701 | 0.72701 | 0.72701 | 0.0 | 84.69 Neigh | 0.051616 | 0.051616 | 0.051616 | 0.0 | 6.01 Comm | 0.013518 | 0.013518 | 0.013518 | 0.0 | 1.57 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00044847 | 0.00044847 | 0.00044847 | 0.0 | 0.05 Other | | 0.06574 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 455015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455015 -409.8773 -409.8773 156.69456 -149.79979 61.903658 557.97981 -409.8773 0 455100 -409.87868 -409.87868 -4.1075973 -4.7422238 -8.6175802 1.0370122 -409.87868 0 455200 -409.87869 -409.87869 -3.2795784 -2.2799078 -2.7801698 -4.7786576 -409.87869 0 455300 -409.87869 -409.87869 -0.46229673 -1.8501027 -0.47015847 0.93337093 -409.87869 0 455400 -409.87869 -409.87869 0.00096381038 0.018744103 0.0054939901 -0.021346662 -409.87869 0 455500 -409.87869 -409.87869 0.00043075193 7.6832758e-05 0.00042732471 0.00078809832 -409.87869 0 455600 -409.87869 -409.87869 -2.1195819e-06 2.2462917e-06 -5.3138592e-06 -3.2911781e-06 -409.87869 0 455636 -409.87869 -409.87869 -1.3161096e-06 3.5625738e-06 -1.4614087e-07 -7.3647617e-06 -409.87869 0 Loop time of 0.797852 on 1 procs for 621 steps with 116 atoms 76.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.877303839 -409.878690318 -409.878690318 Force two-norm initial, final = 0.517429 1.10811e-08 Force max component initial, final = 0.478003 6.3086e-09 Final line search alpha, max atom move = 1 6.3086e-09 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70545 | 0.70545 | 0.70545 | 0.0 | 88.42 Neigh | 0.022885 | 0.022885 | 0.022885 | 0.0 | 2.87 Comm | 0.017507 | 0.017507 | 0.017507 | 0.0 | 2.19 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.000597 | 0.000597 | 0.000597 | 0.0 | 0.07 Other | | 0.05129 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 455636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455636 -409.84695 -409.84695 126.90397 -96.891949 50.160756 427.44309 -409.84695 0 455700 -409.84773 -409.84773 9.1552013 16.998739 -8.5651006 19.031965 -409.84773 0 455800 -409.84775 -409.84775 1.9603169 1.7461453 1.1277581 3.0070472 -409.84775 0 455900 -409.84775 -409.84775 0.14351719 0.23286297 0.18747868 0.010209921 -409.84775 0 456000 -409.84775 -409.84775 0.0022031001 0.0035928108 0.00075449827 0.0022619913 -409.84775 0 456100 -409.84775 -409.84775 -0.00068294589 -0.00039448034 -0.00072132125 -0.00093303607 -409.84775 0 456200 -409.84775 -409.84775 1.2742798e-05 -8.4276842e-05 8.2777337e-05 3.9727898e-05 -409.84775 0 456234 -409.84775 -409.84775 5.4345568e-06 9.03388e-06 3.9908806e-06 3.2789097e-06 -409.84775 0 Loop time of 1.23713 on 1 procs for 598 steps with 116 atoms 48.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.846949671 -409.847749788 -409.847749788 Force two-norm initial, final = 0.39184 9.21128e-09 Force max component initial, final = 0.366241 7.74211e-09 Final line search alpha, max atom move = 1 7.74211e-09 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1214 | 1.1214 | 1.1214 | 0.0 | 90.65 Neigh | 0.018808 | 0.018808 | 0.018808 | 0.0 | 1.52 Comm | 0.029414 | 0.029414 | 0.029414 | 0.0 | 2.38 Output | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.01 Modify | 0.00058508 | 0.00058508 | 0.00058508 | 0.0 | 0.05 Other | | 0.06677 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 456234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456234 -409.82961 -409.82961 85.344749 -2.920641 24.035153 234.91974 -409.82961 0 456300 -409.82985 -409.82985 -0.44581758 5.3653948 2.1095072 -8.8123548 -409.82985 0 456400 -409.82986 -409.82986 0.19260888 0.43280679 0.0096010618 0.13541878 -409.82986 0 456500 -409.82986 -409.82986 0.19833853 -0.29493558 0.20144136 0.68850983 -409.82986 0 456600 -409.82986 -409.82986 -0.0010573495 -0.0045576151 0.0017579922 -0.00037242558 -409.82986 0 456700 -409.82986 -409.82986 0.0029839364 0.0031629343 0.0028476697 0.0029412052 -409.82986 0 456800 -409.82986 -409.82986 0.00038862251 0.00040744767 0.00027455197 0.00048386789 -409.82986 0 456843 -409.82986 -409.82986 -2.5874698e-07 4.1530074e-06 -8.5643386e-06 3.6350902e-06 -409.82986 0 Loop time of 0.876559 on 1 procs for 609 steps with 116 atoms 67.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.829613684 -409.829856634 -409.829856634 Force two-norm initial, final = 0.211306 1.55722e-08 Force max component initial, final = 0.201312 7.33975e-09 Final line search alpha, max atom move = 1 7.33975e-09 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73027 | 0.73027 | 0.73027 | 0.0 | 83.31 Neigh | 0.036001 | 0.036001 | 0.036001 | 0.0 | 4.11 Comm | 0.01656 | 0.01656 | 0.01656 | 0.0 | 1.89 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.01 Modify | 0.015235 | 0.015235 | 0.015235 | 0.0 | 1.74 Other | | 0.0784 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 36 Dangerous builds = 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 : 456843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456843 -409.82553 -409.82553 37.910103 39.813639 5.4843171 68.432352 -409.82553 0 456900 -409.82557 -409.82557 -5.0641923 -3.3106297 -2.5385163 -9.3434309 -409.82557 0 457000 -409.82557 -409.82557 0.46020248 -0.76170226 0.61928726 1.5230224 -409.82557 0 457100 -409.82557 -409.82557 0.043344792 -0.016788857 0.059971985 0.086851248 -409.82557 0 457200 -409.82557 -409.82557 -7.90069e-06 -0.0014842746 -0.0013170534 0.0027776259 -409.82557 0 457300 -409.82557 -409.82557 3.7811299e-08 2.4020849e-07 6.95736e-08 -1.963482e-07 -409.82557 0 457339 -409.82557 -409.82557 1.417988e-09 -1.5670444e-08 -1.6772002e-09 2.1601609e-08 -409.82557 0 Loop time of 0.541311 on 1 procs for 496 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.825531815 -409.825569769 -409.825569769 Force two-norm initial, final = 0.0721262 3.08969e-11 Force max component initial, final = 0.0586472 1.8513e-11 Final line search alpha, max atom move = 1 1.8513e-11 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45844 | 0.45844 | 0.45844 | 0.0 | 84.69 Neigh | 0.023119 | 0.023119 | 0.023119 | 0.0 | 4.27 Comm | 0.013837 | 0.013837 | 0.013837 | 0.0 | 2.56 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00050902 | 0.00050902 | 0.00050902 | 0.0 | 0.09 Other | | 0.04531 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 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 : 457339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457339 -409.83412 -409.83412 -56.446038 -32.383825 -14.445178 -122.50911 -409.83412 0 457400 -409.8342 -409.8342 0.4161345 -1.4472503 -0.13799214 2.833646 -409.8342 0 457500 -409.8342 -409.8342 0.52134637 2.3854625 -1.8696905 1.0482671 -409.8342 0 457600 -409.8342 -409.8342 0.00096142988 0.00028467003 0.0023260868 0.00027353276 -409.8342 0 457700 -409.8342 -409.8342 -0.00087414363 -0.00087140356 -0.00089426636 -0.00085676098 -409.8342 0 457744 -409.8342 -409.8342 -1.8474792e-06 -0.00013747627 -0.00014377221 0.00027570605 -409.8342 0 Loop time of 0.404309 on 1 procs for 405 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.834117304 -409.834199556 -409.834199556 Force two-norm initial, final = 0.114748 2.91967e-07 Force max component initial, final = 0.104995 2.36289e-07 Final line search alpha, max atom move = 1 2.36289e-07 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3506 | 0.3506 | 0.3506 | 0.0 | 86.72 Neigh | 0.0075681 | 0.0075681 | 0.0075681 | 0.0 | 1.87 Comm | 0.011085 | 0.011085 | 0.011085 | 0.0 | 2.74 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00039053 | 0.00039053 | 0.00039053 | 0.0 | 0.10 Other | | 0.0346 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 14 Dangerous builds = 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 : 457744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457744 -409.85609 -409.85609 -88.784489 32.720171 -29.157382 -269.91626 -409.85609 0 457800 -409.85641 -409.85641 -0.37317033 5.526517 -8.1128322 1.4668042 -409.85641 0 457900 -409.85643 -409.85643 -1.7891857 -0.78968516 -0.80558791 -3.772284 -409.85643 0 458000 -409.85643 -409.85643 -1.224624 -1.5029514 -0.16863429 -2.0022863 -409.85643 0 458100 -409.85643 -409.85643 0.89816109 -0.40168097 3.6770732 -0.58090893 -409.85643 0 458200 -409.85643 -409.85643 0.00086357746 0.0037493441 0.010785106 -0.011943717 -409.85643 0 458274 -409.85643 -409.85643 -0.0010502656 0.0002812196 -0.0062191916 0.0027871752 -409.85643 0 Loop time of 0.548894 on 1 procs for 530 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.856089308 -409.856426784 -409.856426784 Force two-norm initial, final = 0.244724 8.56989e-06 Force max component initial, final = 0.231317 5.32936e-06 Final line search alpha, max atom move = 1 5.32936e-06 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46107 | 0.46107 | 0.46107 | 0.0 | 84.00 Neigh | 0.024803 | 0.024803 | 0.024803 | 0.0 | 4.52 Comm | 0.016042 | 0.016042 | 0.016042 | 0.0 | 2.92 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00048709 | 0.00048709 | 0.00048709 | 0.0 | 0.09 Other | | 0.04637 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 458274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458274 -409.88997 -409.88997 -109.62006 116.75329 -45.148065 -400.46541 -409.88997 0 458300 -409.89066 -409.89066 -5.5786599 0.60443953 7.6900725 -25.030492 -409.89066 0 458400 -409.89072 -409.89072 -0.248231 0.34214975 -1.1513687 0.064525904 -409.89072 0 458500 -409.89072 -409.89072 0.2497616 0.1355309 0.4768695 0.13688439 -409.89072 0 458600 -409.89072 -409.89072 0.18234771 0.27235682 -0.054339246 0.32902557 -409.89072 0 458700 -409.89072 -409.89072 -0.0068652837 0.0071982655 -0.028795787 0.0010016709 -409.89072 0 458800 -409.89072 -409.89072 -0.00014816172 0.00017302126 -0.00049533545 -0.00012217098 -409.89072 0 458900 -409.89072 -409.89072 2.1606347e-05 2.3637887e-05 2.2462703e-05 1.8718451e-05 -409.89072 0 458993 -409.89072 -409.89072 9.422789e-09 -2.7868582e-08 -1.0660694e-08 6.6797643e-08 -409.89072 0 Loop time of 0.703573 on 1 procs for 719 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 = -409.889966528 -409.890716721 -409.890716721 Force two-norm initial, final = 0.37448 1.0267e-10 Force max component initial, final = 0.343166 5.72436e-11 Final line search alpha, max atom move = 1 5.72436e-11 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60615 | 0.60615 | 0.60615 | 0.0 | 86.15 Neigh | 0.016457 | 0.016457 | 0.016457 | 0.0 | 2.34 Comm | 0.0197 | 0.0197 | 0.0197 | 0.0 | 2.80 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00068069 | 0.00068069 | 0.00068069 | 0.0 | 0.10 Other | | 0.06045 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 458993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458993 -409.93492 -409.93492 -144.47308 157.0048 -59.3794 -531.04466 -409.93492 0 459000 -409.93588 -409.93588 -23.083095 -34.145229 -36.049398 0.94534184 -409.93588 0 459100 -409.93625 -409.93625 13.679192 24.871099 17.643006 -1.47653 -409.93625 0 459200 -409.93626 -409.93626 -0.13964367 0.30584938 -0.33520952 -0.38957088 -409.93626 0 459300 -409.93626 -409.93626 -0.6419144 -1.0936362 -0.54332165 -0.28878537 -409.93626 0 459400 -409.93626 -409.93626 -0.0015607926 0.0022593352 -0.0037820126 -0.0031597006 -409.93626 0 459500 -409.93626 -409.93626 0.0028613815 0.0044846941 0.00083619215 0.0032632583 -409.93626 0 459504 -409.93626 -409.93626 -1.7275908e-05 4.3275578e-05 -0.00062856667 0.00053346337 -409.93626 0 Loop time of 0.5191 on 1 procs for 511 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.934922309 -409.936257351 -409.936257351 Force two-norm initial, final = 0.497188 8.16367e-07 Force max component initial, final = 0.455009 5.38506e-07 Final line search alpha, max atom move = 1 5.38506e-07 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42771 | 0.42771 | 0.42771 | 0.0 | 82.39 Neigh | 0.033374 | 0.033374 | 0.033374 | 0.0 | 6.43 Comm | 0.015353 | 0.015353 | 0.015353 | 0.0 | 2.96 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 0.09 Other | | 0.04208 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 72 Dangerous builds = 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 : 459504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459504 -409.98986 -409.98986 -195.88362 150.81351 -80.720019 -657.74437 -409.98986 0 459600 -409.99192 -409.99192 -14.762509 -45.609722 19.454715 -18.13252 -409.99192 0 459700 -409.99194 -409.99194 -0.35763197 -0.63066743 -1.058312 0.61608356 -409.99194 0 459800 -409.99194 -409.99194 0.1463847 -0.21885137 -0.62677342 1.2847789 -409.99194 0 459900 -409.99194 -409.99194 -0.90086127 -0.97470956 -1.3308323 -0.39704191 -409.99194 0 460000 -409.99194 -409.99194 0.033168159 -0.10168588 0.067817347 0.13337301 -409.99194 0 460100 -409.99194 -409.99194 -0.0070498004 -0.064694231 0.052072665 -0.0085278352 -409.99194 0 460200 -409.99194 -409.99194 0.0011686402 -0.0025045543 0.0072443172 -0.0012338424 -409.99194 0 460300 -409.99194 -409.99194 -2.7130246e-06 4.6847876e-05 -4.4534946e-05 -1.0452004e-05 -409.99194 0 460400 -409.99194 -409.99194 2.2278085e-07 -4.43987e-08 -1.3761158e-07 8.5035283e-07 -409.99194 0 460500 -409.99194 -409.99194 -4.1553787e-09 3.0391808e-09 -4.8910186e-09 -1.0614298e-08 -409.99194 0 460580 -409.99194 -409.99194 -1.9383442e-09 -2.366992e-09 -3.3884276e-10 -3.1091979e-09 -409.99194 0 Loop time of 1.23115 on 1 procs for 1076 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.989855558 -409.991937028 -409.991937028 Force two-norm initial, final = 0.6077 3.54101e-12 Force max component initial, final = 0.563483 2.66387e-12 Final line search alpha, max atom move = 1 2.66387e-12 Iterations, force evaluations = 1076 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0648 | 1.0648 | 1.0648 | 0.0 | 86.49 Neigh | 0.039886 | 0.039886 | 0.039886 | 0.0 | 3.24 Comm | 0.031516 | 0.031516 | 0.031516 | 0.0 | 2.56 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.02 Modify | 0.0010974 | 0.0010974 | 0.0010974 | 0.0 | 0.09 Other | | 0.09364 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 460580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460580 -410.0543 -410.0543 -219.74513 171.40924 -91.285792 -739.35884 -410.0543 0 460600 -410.05676 -410.05676 -100.62586 -30.023052 -257.78397 -14.07056 -410.05676 0 460700 -410.05709 -410.05709 -10.19165 -24.83172 -6.9191655 1.1759341 -410.05709 0 460800 -410.0571 -410.0571 0.54295449 -0.37910592 1.6329576 0.37501179 -410.0571 0 460900 -410.0571 -410.0571 -0.084416128 -0.16859458 0.35406715 -0.43872095 -410.0571 0 461000 -410.0571 -410.0571 -0.00076295163 0.0014394787 -0.0060152607 0.0022869271 -410.0571 0 461100 -410.0571 -410.0571 -8.0197344e-06 4.5656903e-05 2.1667287e-05 -9.1383393e-05 -410.0571 0 461200 -410.0571 -410.0571 -2.1443359e-07 -3.7074513e-06 1.9829085e-06 1.0812421e-06 -410.0571 0 461226 -410.0571 -410.0571 -1.6357336e-06 -1.4671882e-06 -9.7120219e-07 -2.4688104e-06 -410.0571 0 Loop time of 0.837702 on 1 procs for 646 steps with 116 atoms 78.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.054297699 -410.057099295 -410.057099295 Force two-norm initial, final = 0.684148 2.60509e-09 Force max component initial, final = 0.633277 2.11485e-09 Final line search alpha, max atom move = 1 2.11485e-09 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70431 | 0.70431 | 0.70431 | 0.0 | 84.08 Neigh | 0.029897 | 0.029897 | 0.029897 | 0.0 | 3.57 Comm | 0.03527 | 0.03527 | 0.03527 | 0.0 | 4.21 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00064039 | 0.00064039 | 0.00064039 | 0.0 | 0.08 Other | | 0.06745 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 461226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461226 -410.12608 -410.12608 -231.01557 215.4609 -87.050059 -821.45756 -410.12608 0 461300 -410.12934 -410.12934 -26.131683 -13.458756 -25.863778 -39.072514 -410.12934 0 461400 -410.12945 -410.12945 -1.3817494 -0.50954416 1.1754242 -4.8111283 -410.12945 0 461500 -410.12945 -410.12945 0.21987627 -1.1791437 0.842934 0.99583852 -410.12945 0 461600 -410.12945 -410.12945 -0.095847297 -0.76042362 0.72694397 -0.25406224 -410.12945 0 461700 -410.12945 -410.12945 -0.23929014 -0.3121643 -0.30167871 -0.10402741 -410.12945 0 461800 -410.12945 -410.12945 -0.0017264506 0.021575304 -0.0055599773 -0.021194678 -410.12945 0 461900 -410.12945 -410.12945 0.00035337027 -0.0040044597 -0.00021389115 0.0052784617 -410.12945 0 461951 -410.12945 -410.12945 0.00025918551 0.00024105953 0.00025620836 0.00028028863 -410.12945 0 Loop time of 1.00729 on 1 procs for 725 steps with 116 atoms 77.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.126076458 -410.129452039 -410.129452039 Force two-norm initial, final = 0.761834 4.73627e-07 Force max component initial, final = 0.703426 2.40056e-07 Final line search alpha, max atom move = 1 2.40056e-07 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8186 | 0.8186 | 0.8186 | 0.0 | 81.27 Neigh | 0.10071 | 0.10071 | 0.10071 | 0.0 | 10.00 Comm | 0.023235 | 0.023235 | 0.023235 | 0.0 | 2.31 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.00076723 | 0.00076723 | 0.00076723 | 0.0 | 0.08 Other | | 0.0638 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 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 : 461951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461951 -410.20121 -410.20121 -229.14785 222.43279 -84.589715 -825.28663 -410.20121 0 462000 -410.20447 -410.20447 -22.216511 -8.7991991 -67.780629 9.9302967 -410.20447 0 462100 -410.20457 -410.20457 -0.52608756 -0.18350813 -1.0096943 -0.38506023 -410.20457 0 462200 -410.20457 -410.20457 -2.300683 -2.4897714 -3.7301071 -0.68217049 -410.20457 0 462300 -410.20457 -410.20457 -0.17011021 -0.44434848 -0.011659342 -0.05432281 -410.20457 0 462400 -410.20457 -410.20457 9.274099e-05 -0.00054293871 0.00047408268 0.000347079 -410.20457 0 462413 -410.20457 -410.20457 6.2387232e-05 4.6376331e-05 0.00012573633 1.5049037e-05 -410.20457 0 Loop time of 0.487246 on 1 procs for 462 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.201213135 -410.204570476 -410.204570476 Force two-norm initial, final = 0.767276 3.85418e-07 Force max component initial, final = 0.706525 1.07626e-07 Final line search alpha, max atom move = 1 1.07626e-07 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40713 | 0.40713 | 0.40713 | 0.0 | 83.56 Neigh | 0.028154 | 0.028154 | 0.028154 | 0.0 | 5.78 Comm | 0.013837 | 0.013837 | 0.013837 | 0.0 | 2.84 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.000422 | 0.000422 | 0.000422 | 0.0 | 0.09 Other | | 0.03762 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 66 Dangerous builds = 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 : 462413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462413 -410.27302 -410.27302 -188.80034 232.93946 -47.539273 -751.80121 -410.27302 0 462500 -410.2759 -410.2759 -3.0670857 18.880203 -8.1563441 -19.925116 -410.2759 0 462600 -410.27591 -410.27591 -0.71307308 -2.2965277 0.027168547 0.1301399 -410.27591 0 462700 -410.27591 -410.27591 -0.25323823 -0.2693015 -0.020872937 -0.46954026 -410.27591 0 462800 -410.27591 -410.27591 -0.0077467788 -0.15561095 0.054518127 0.077852491 -410.27591 0 462890 -410.27591 -410.27591 -0.038970691 -0.090592162 0.0017124768 -0.028032387 -410.27591 0 Loop time of 0.546672 on 1 procs for 477 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.273017341 -410.275911127 -410.275911127 Force two-norm initial, final = 0.705075 0.000109438 Force max component initial, final = 0.643475 7.7505e-05 Final line search alpha, max atom move = 1 7.7505e-05 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43224 | 0.43224 | 0.43224 | 0.0 | 79.07 Neigh | 0.027166 | 0.027166 | 0.027166 | 0.0 | 4.97 Comm | 0.031087 | 0.031087 | 0.031087 | 0.0 | 5.69 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00044227 | 0.00044227 | 0.00044227 | 0.0 | 0.08 Other | | 0.05565 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 60 Dangerous builds = 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 : 462890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462890 -410.33566 -410.33566 -148.15667 204.10756 -23.251014 -625.32655 -410.33566 0 462900 -410.33731 -410.33731 -71.457174 13.576833 -14.136614 -213.81174 -410.33731 0 463000 -410.33775 -410.33775 7.190503 28.302604 -9.9626285 3.2315339 -410.33775 0 463100 -410.33778 -410.33778 0.70775109 0.90586978 -1.931837 3.1492205 -410.33778 0 463200 -410.33778 -410.33778 0.16264367 0.72624874 -1.3267779 1.0884602 -410.33778 0 463300 -410.33778 -410.33778 -0.03464292 -0.98270161 0.23623131 0.64254154 -410.33778 0 463400 -410.33778 -410.33778 -0.0023443729 0.06118307 0.0023003944 -0.070516583 -410.33778 0 463500 -410.33778 -410.33778 0.0030668606 -0.0033134698 0.0015791687 0.010934883 -410.33778 0 463600 -410.33778 -410.33778 2.3532393e-05 -0.00057580647 0.00033910837 0.00030729528 -410.33778 0 463700 -410.33778 -410.33778 -6.2431134e-06 -2.7455515e-06 -9.4848517e-06 -6.498937e-06 -410.33778 0 463800 -410.33778 -410.33778 -1.3847966e-09 -2.0891961e-10 -7.432979e-10 -3.2021724e-09 -410.33778 0 463861 -410.33778 -410.33778 -3.2896182e-09 4.3908639e-10 -1.7422795e-09 -8.5656616e-09 -410.33778 0 Loop time of 1.58966 on 1 procs for 971 steps with 116 atoms 60.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.335656303 -410.337778001 -410.337778001 Force two-norm initial, final = 0.58953 7.70541e-12 Force max component initial, final = 0.535128 7.33154e-12 Final line search alpha, max atom move = 1 7.33154e-12 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3851 | 1.3851 | 1.3851 | 0.0 | 87.13 Neigh | 0.06092 | 0.06092 | 0.06092 | 0.0 | 3.83 Comm | 0.04001 | 0.04001 | 0.04001 | 0.0 | 2.52 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.00094342 | 0.00094342 | 0.00094342 | 0.0 | 0.06 Other | | 0.1025 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 113 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 463861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463861 -410.38237 -410.38237 -92.149647 144.66296 -33.136176 -387.97573 -410.38237 0 463900 -410.38337 -410.38337 32.913803 34.405476 4.0019054 60.334026 -410.38337 0 464000 -410.38341 -410.38341 5.5539448 12.204877 -3.5335039 7.9904612 -410.38341 0 464100 -410.38341 -410.38341 0.26719671 0.305397 0.31751171 0.17868141 -410.38341 0 464200 -410.38341 -410.38341 0.047578543 0.04312274 0.05450548 0.04510741 -410.38341 0 464300 -410.38341 -410.38341 0.0018822339 0.0041470835 -0.00075592512 0.0022555433 -410.38341 0 464400 -410.38341 -410.38341 3.1123755e-05 1.9597429e-05 2.9208954e-05 4.4564883e-05 -410.38341 0 464500 -410.38341 -410.38341 2.0036989e-07 2.3427936e-06 1.5649641e-07 -1.8981803e-06 -410.38341 0 464600 -410.38341 -410.38341 3.4116537e-09 8.3700299e-09 6.8419273e-10 1.1807386e-09 -410.38341 0 464700 -410.38341 -410.38341 1.0215514e-09 -6.262673e-10 3.8445092e-09 -1.5358783e-10 -410.38341 0 464735 -410.38341 -410.38341 1.2449015e-09 1.5551442e-09 2.05654e-09 1.230203e-10 -410.38341 0 Loop time of 1.02319 on 1 procs for 874 steps with 116 atoms 84.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.382366934 -410.383411625 -410.383411625 Force two-norm initial, final = 0.377976 2.60338e-12 Force max component initial, final = 0.331967 1.7596e-12 Final line search alpha, max atom move = 1 1.7596e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88368 | 0.88368 | 0.88368 | 0.0 | 86.37 Neigh | 0.023623 | 0.023623 | 0.023623 | 0.0 | 2.31 Comm | 0.024759 | 0.024759 | 0.024759 | 0.0 | 2.42 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.02 Modify | 0.00081801 | 0.00081801 | 0.00081801 | 0.0 | 0.08 Other | | 0.09012 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 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 : 464735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464735 -410.40712 -410.40712 -28.055642 72.371159 1.7678014 -158.30589 -410.40712 0 464800 -410.40735 -410.40735 9.5477383 7.0423777 10.026465 11.574372 -410.40735 0 464900 -410.40735 -410.40735 -0.56642906 -1.699997 -0.15488161 0.1555914 -410.40735 0 465000 -410.40735 -410.40735 0.037036731 0.10071055 -0.062930124 0.07332977 -410.40735 0 465100 -410.40735 -410.40735 6.0142202e-05 0.00078412784 -0.00045749873 -0.00014620251 -410.40735 0 465200 -410.40735 -410.40735 1.5071835e-07 9.7804366e-07 -1.9612001e-07 -3.2976859e-07 -410.40735 0 465300 -410.40735 -410.40735 2.4678791e-09 -2.6973454e-08 1.9214738e-08 1.5162353e-08 -410.40735 0 465400 -410.40735 -410.40735 2.1022719e-08 3.5923211e-08 2.6797785e-08 3.4716078e-10 -410.40735 0 465438 -410.40735 -410.40735 1.3078682e-10 1.2671401e-09 1.3967414e-09 -2.2715211e-09 -410.40735 0 Loop time of 0.887766 on 1 procs for 703 steps with 116 atoms 78.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.40711502 -410.407348337 -410.407348337 Force two-norm initial, final = 0.162437 3.37923e-12 Force max component initial, final = 0.135442 1.94357e-12 Final line search alpha, max atom move = 1 1.94357e-12 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77963 | 0.77963 | 0.77963 | 0.0 | 87.82 Neigh | 0.00721 | 0.00721 | 0.00721 | 0.0 | 0.81 Comm | 0.019024 | 0.019024 | 0.019024 | 0.0 | 2.14 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00067186 | 0.00067186 | 0.00067186 | 0.0 | 0.08 Other | | 0.08108 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 465438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465438 -410.40683 -410.40683 0.67060954 -42.592579 38.901471 5.7029371 -410.40683 0 465500 -410.40686 -410.40686 1.5454639 0.0098478493 0.8814663 3.7450776 -410.40686 0 465600 -410.40686 -410.40686 2.2942022 2.4331956 1.4386657 3.0107453 -410.40686 0 465700 -410.40686 -410.40686 1.343125 1.084541 2.0122048 0.93262904 -410.40686 0 465800 -410.40687 -410.40687 3.7078479 2.0582867 4.7694404 4.2958166 -410.40687 0 465900 -410.40687 -410.40687 -0.32891568 -0.40174819 -0.31125275 -0.27374611 -410.40687 0 466000 -410.40687 -410.40687 -0.00016270352 -0.00017471792 -0.00018297025 -0.0001304224 -410.40687 0 466100 -410.40687 -410.40687 -1.8770953e-07 -6.7648313e-07 -7.4426937e-07 8.5762392e-07 -410.40687 0 466147 -410.40687 -410.40687 -1.1796738e-07 -1.4047043e-07 -1.5518003e-07 -5.8251665e-08 -410.40687 0 Loop time of 0.666948 on 1 procs for 709 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.406830314 -410.406865507 -410.406865507 Force two-norm initial, final = 0.0544008 1.95423e-10 Force max component initial, final = 0.03644 1.3276e-10 Final line search alpha, max atom move = 1 1.3276e-10 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58952 | 0.58952 | 0.58952 | 0.0 | 88.39 Neigh | 0.0011768 | 0.0011768 | 0.0011768 | 0.0 | 0.18 Comm | 0.01778 | 0.01778 | 0.01778 | 0.0 | 2.67 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.02 Modify | 0.00060177 | 0.00060177 | 0.00060177 | 0.0 | 0.09 Other | | 0.05773 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 466147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466147 -410.38221 -410.38221 4.4261419 -166.33775 27.308102 152.30808 -410.38221 0 466200 -410.38243 -410.38243 0.84036932 -0.60407618 0.83143189 2.2937522 -410.38243 0 466300 -410.38244 -410.38244 -0.70168274 -0.7908524 -1.2267054 -0.087490434 -410.38244 0 466400 -410.38244 -410.38244 -1.64537 -1.5882855 -2.0679235 -1.2799012 -410.38244 0 466500 -410.38244 -410.38244 0.66804205 1.5007011 -1.2939611 1.7973862 -410.38244 0 466600 -410.38244 -410.38244 -0.16031484 -0.56166752 -0.13909631 0.21981929 -410.38244 0 466700 -410.38244 -410.38244 0.014983774 0.031679843 0.04336426 -0.03009278 -410.38244 0 466800 -410.38244 -410.38244 0.00027708322 -0.01536663 -0.0096260374 0.025823917 -410.38244 0 466900 -410.38244 -410.38244 0.00034518305 0.002579451 -0.0017069807 0.00016307884 -410.38244 0 467000 -410.38244 -410.38244 1.2390128e-06 2.0311998e-07 3.1676819e-07 3.1971503e-06 -410.38244 0 467100 -410.38244 -410.38244 -9.1980293e-09 -6.2275164e-10 -4.0503377e-08 1.353204e-08 -410.38244 0 467200 -410.38244 -410.38244 -7.2454673e-10 -7.8445291e-10 2.4889222e-10 -1.6380795e-09 -410.38244 0 467279 -410.38244 -410.38244 -3.9499319e-09 -3.2346175e-09 -2.672189e-09 -5.9429891e-09 -410.38244 0 Loop time of 1.3184 on 1 procs for 1132 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.38220529 -410.382438373 -410.382438373 Force two-norm initial, final = 0.205129 6.38548e-12 Force max component initial, final = 0.14231 5.08411e-12 Final line search alpha, max atom move = 1 5.08411e-12 Iterations, force evaluations = 1132 2264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1583 | 1.1583 | 1.1583 | 0.0 | 87.86 Neigh | 0.0083661 | 0.0083661 | 0.0083661 | 0.0 | 0.63 Comm | 0.029339 | 0.029339 | 0.029339 | 0.0 | 2.23 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.02 Modify | 0.0010424 | 0.0010424 | 0.0010424 | 0.0 | 0.08 Other | | 0.1211 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 467279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467279 -410.33749 -410.33749 66.834174 -234.83651 52.773939 382.56509 -410.33749 0 467300 -410.33848 -410.33848 0.41314015 -17.960337 29.498975 -10.299217 -410.33848 0 467400 -410.33855 -410.33855 -4.9611237 -4.9733406 -4.9022066 -5.0078238 -410.33855 0 467500 -410.33855 -410.33855 0.12205737 0.088870838 -0.42076244 0.6980637 -410.33855 0 467600 -410.33855 -410.33855 0.051860135 0.059953687 0.063253244 0.032373476 -410.33855 0 467700 -410.33855 -410.33855 -0.015064863 -0.014895277 -0.018337409 -0.011961903 -410.33855 0 467723 -410.33855 -410.33855 0.00051659272 -0.0013712429 -0.00079556699 0.003716588 -410.33855 0 Loop time of 0.452749 on 1 procs for 444 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.337494462 -410.33855211 -410.33855211 Force two-norm initial, final = 0.408407 3.80903e-06 Force max component initial, final = 0.327305 3.17929e-06 Final line search alpha, max atom move = 1 3.17929e-06 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37966 | 0.37966 | 0.37966 | 0.0 | 83.86 Neigh | 0.021429 | 0.021429 | 0.021429 | 0.0 | 4.73 Comm | 0.013194 | 0.013194 | 0.013194 | 0.0 | 2.91 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.03 Modify | 0.00042415 | 0.00042415 | 0.00042415 | 0.0 | 0.09 Other | | 0.03792 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 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 : 467723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467723 -410.27848 -410.27848 162.71968 -246.81587 110.90857 624.06634 -410.27848 0 467800 -410.28046 -410.28046 -1.8393526 0.3723033 0.61532006 -6.5056812 -410.28046 0 467900 -410.28049 -410.28049 0.39155899 0.47847146 -0.11044164 0.80664715 -410.28049 0 468000 -410.28049 -410.28049 0.31903792 0.35150271 0.9680162 -0.36240515 -410.28049 0 468100 -410.28049 -410.28049 -0.1501964 -0.38009667 -0.36350687 0.29301432 -410.28049 0 468200 -410.28049 -410.28049 -0.029997529 -0.018357856 -0.048496327 -0.023138403 -410.28049 0 468300 -410.28049 -410.28049 -0.015572759 -0.021018433 -0.016468956 -0.0092308876 -410.28049 0 468338 -410.28049 -410.28049 -0.0019601155 -0.0035342403 -0.0069044075 0.0045583014 -410.28049 0 Loop time of 0.659703 on 1 procs for 615 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.278477284 -410.280488393 -410.280488393 Force two-norm initial, final = 0.609468 7.77594e-06 Force max component initial, final = 0.533961 5.90779e-06 Final line search alpha, max atom move = 1 5.90779e-06 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54961 | 0.54961 | 0.54961 | 0.0 | 83.31 Neigh | 0.041919 | 0.041919 | 0.041919 | 0.0 | 6.35 Comm | 0.017648 | 0.017648 | 0.017648 | 0.0 | 2.68 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.02 Modify | 0.00056553 | 0.00056553 | 0.00056553 | 0.0 | 0.09 Other | | 0.04983 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 468338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468338 -410.21165 -410.21165 207.34606 -266.19788 129.6624 758.57366 -410.21165 0 468400 -410.21434 -410.21434 -3.6498377 -36.211997 12.748414 12.514071 -410.21434 0 468500 -410.21438 -410.21438 -0.05615347 1.7206014 3.046268 -4.9353299 -410.21438 0 468600 -410.21438 -410.21438 -0.95868714 -1.044163 -1.8823501 0.050451672 -410.21438 0 468700 -410.21438 -410.21438 -0.49424473 -0.62311786 -0.3421909 -0.51742543 -410.21438 0 468800 -410.21438 -410.21438 -0.0027985865 -0.0033195367 -0.010325469 0.005249246 -410.21438 0 468900 -410.21438 -410.21438 0.0021240468 0.0030560578 0.0020654934 0.0012505892 -410.21438 0 468964 -410.21438 -410.21438 -0.00026677385 -0.0002620996 2.0846627e-05 -0.00055906858 -410.21438 0 Loop time of 0.834346 on 1 procs for 626 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.211653597 -410.214382158 -410.214382158 Force two-norm initial, final = 0.72776 5.29946e-07 Force max component initial, final = 0.649137 4.78331e-07 Final line search alpha, max atom move = 1 4.78331e-07 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71895 | 0.71895 | 0.71895 | 0.0 | 86.17 Neigh | 0.0284 | 0.0284 | 0.0284 | 0.0 | 3.40 Comm | 0.030994 | 0.030994 | 0.030994 | 0.0 | 3.71 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.01 Modify | 0.000597 | 0.000597 | 0.000597 | 0.0 | 0.07 Other | | 0.05529 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 468964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468964 -410.14342 -410.14342 218.36816 -268.0981 131.35437 791.84822 -410.14342 0 469000 -410.14615 -410.14615 -17.179007 88.48235 -79.526162 -60.49321 -410.14615 0 469100 -410.14631 -410.14631 -1.0434902 -0.19925581 -2.8042077 -0.12700693 -410.14631 0 469200 -410.14631 -410.14631 0.44380031 0.70378665 0.29240684 0.33520745 -410.14631 0 469300 -410.14631 -410.14631 0.19753896 0.081290825 0.4786959 0.032630162 -410.14631 0 469400 -410.14631 -410.14631 -0.012463693 -0.026760965 0.024932699 -0.035562814 -410.14631 0 469500 -410.14631 -410.14631 -0.01743956 -0.036668457 -0.10598222 0.090332001 -410.14631 0 469600 -410.14631 -410.14631 -0.00064876721 -0.0011123516 0.00060629391 -0.0014402439 -410.14631 0 469700 -410.14631 -410.14631 -2.4515366e-05 -1.3864923e-05 -2.9706617e-05 -2.9974559e-05 -410.14631 0 469800 -410.14631 -410.14631 1.2161096e-08 9.4982672e-09 1.3739319e-08 1.3245702e-08 -410.14631 0 469900 -410.14631 -410.14631 -8.2705632e-09 -1.1941481e-08 -1.3028455e-08 1.5824606e-10 -410.14631 0 470000 -410.14631 -410.14631 -2.610988e-09 -2.3851909e-10 -4.9530524e-09 -2.6413926e-09 -410.14631 0 470005 -410.14631 -410.14631 -2.1719009e-09 -6.3197973e-09 -2.150599e-09 1.9546938e-09 -410.14631 0 Loop time of 1.60166 on 1 procs for 1041 steps with 116 atoms 76.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.143420554 -410.146313053 -410.146313053 Force two-norm initial, final = 0.755928 6.1846e-12 Force max component initial, final = 0.677731 5.4114e-12 Final line search alpha, max atom move = 1 5.4114e-12 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3271 | 1.3271 | 1.3271 | 0.0 | 82.86 Neigh | 0.10027 | 0.10027 | 0.10027 | 0.0 | 6.26 Comm | 0.051313 | 0.051313 | 0.051313 | 0.0 | 3.20 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.02 Modify | 0.0011754 | 0.0011754 | 0.0011754 | 0.0 | 0.07 Other | | 0.1215 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 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 : 470005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470005 -410.07862 -410.07862 209.7638 -253.00603 120.48198 761.81545 -410.07862 0 470100 -410.08122 -410.08122 9.4736204 22.50094 9.2188457 -3.298924 -410.08122 0 470200 -410.08123 -410.08123 -0.58128931 -1.2466337 1.0202843 -1.5175185 -410.08123 0 470300 -410.08123 -410.08123 -0.27254069 -0.23032694 0.2122478 -0.79954292 -410.08123 0 470400 -410.08123 -410.08123 -0.08570986 0.0090622658 0.11671554 -0.38290738 -410.08123 0 470500 -410.08123 -410.08123 -0.0027020777 -0.0055405995 -0.0062182446 0.003652611 -410.08123 0 470544 -410.08123 -410.08123 -0.0020218194 -0.015576746 0.020757252 -0.011245965 -410.08123 0 Loop time of 0.742776 on 1 procs for 539 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.078619324 -410.081233255 -410.081233255 Force two-norm initial, final = 0.724666 2.4446e-05 Force max component initial, final = 0.652151 1.77713e-05 Final line search alpha, max atom move = 1 1.77713e-05 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60945 | 0.60945 | 0.60945 | 0.0 | 82.05 Neigh | 0.035549 | 0.035549 | 0.035549 | 0.0 | 4.79 Comm | 0.036087 | 0.036087 | 0.036087 | 0.0 | 4.86 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.01 Modify | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 0.09 Other | | 0.06089 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 470544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470544 -410.0213 -410.0213 225.17929 -154.58478 121.0534 709.06924 -410.0213 0 470600 -410.02348 -410.02348 -14.307861 -0.055121109 -18.792374 -24.076086 -410.02348 0 470700 -410.02354 -410.02354 -0.041809036 -0.054244404 -0.21629786 0.14511516 -410.02354 0 470800 -410.02354 -410.02354 0.0017179493 -0.0014032603 -0.0054900255 0.012047134 -410.02354 0 470900 -410.02354 -410.02354 -0.0004566487 -0.00088036408 -0.00028001438 -0.00020956763 -410.02354 0 471000 -410.02354 -410.02354 -7.6733567e-09 -9.2262824e-08 -7.3803268e-08 1.4304602e-07 -410.02354 0 471033 -410.02354 -410.02354 1.5618168e-09 6.672686e-09 -2.2993018e-09 3.1206613e-10 -410.02354 0 Loop time of 0.796516 on 1 procs for 489 steps with 116 atoms 74.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.021295148 -410.023536016 -410.023536016 Force two-norm initial, final = 0.65787 8.13573e-12 Force max component initial, final = 0.607113 5.71517e-12 Final line search alpha, max atom move = 1 5.71517e-12 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67593 | 0.67593 | 0.67593 | 0.0 | 84.86 Neigh | 0.034284 | 0.034284 | 0.034284 | 0.0 | 4.30 Comm | 0.0178 | 0.0178 | 0.0178 | 0.0 | 2.23 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00055742 | 0.00055742 | 0.00055742 | 0.0 | 0.07 Other | | 0.06784 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 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 : 471033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471033 -409.97453 -409.97453 159.42599 -184.41369 85.918879 576.77279 -409.97453 0 471100 -409.97597 -409.97597 0.96738938 3.8395757 2.1483741 -3.0857817 -409.97597 0 471200 -409.97599 -409.97599 -0.35776009 2.2714008 1.4746363 -4.8193174 -409.97599 0 471300 -409.97599 -409.97599 -0.02637626 -0.16216196 -0.29032596 0.37335914 -409.97599 0 471400 -409.97599 -409.97599 0.0079755442 -0.14773376 0.13052841 0.041131988 -409.97599 0 471500 -409.97599 -409.97599 -0.00018729872 -0.00021201513 6.064749e-05 -0.00041052852 -409.97599 0 471540 -409.97599 -409.97599 3.6139098e-06 4.2875112e-06 1.7199492e-06 4.8342691e-06 -409.97599 0 Loop time of 0.986547 on 1 procs for 507 steps with 116 atoms 55.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.974527158 -409.975991953 -409.975991953 Force two-norm initial, final = 0.545529 1.81412e-08 Force max component initial, final = 0.493941 4.13961e-09 Final line search alpha, max atom move = 1 4.13961e-09 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86793 | 0.86793 | 0.86793 | 0.0 | 87.98 Neigh | 0.022032 | 0.022032 | 0.022032 | 0.0 | 2.23 Comm | 0.015912 | 0.015912 | 0.015912 | 0.0 | 1.61 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00053239 | 0.00053239 | 0.00053239 | 0.0 | 0.05 Other | | 0.08002 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 471540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471540 -409.93823 -409.93823 125.12933 -136.22617 65.122341 446.49183 -409.93823 0 471600 -409.93909 -409.93909 -9.4360524 -22.739378 3.1481882 -8.7169677 -409.93909 0 471700 -409.93911 -409.93911 0.2953097 1.0779951 0.34044116 -0.53250712 -409.93911 0 471800 -409.93911 -409.93911 0.42989501 0.86314015 0.86214615 -0.43560126 -409.93911 0 471900 -409.93911 -409.93911 -0.3827197 -0.53179004 0.32289203 -0.93926108 -409.93911 0 472000 -409.93911 -409.93911 -0.045431667 0.017852002 -0.072174098 -0.081972905 -409.93911 0 472056 -409.93911 -409.93911 -0.022647455 -0.026284615 -0.016985829 -0.024671921 -409.93911 0 Loop time of 0.549358 on 1 procs for 516 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.93823361 -409.939110141 -409.939110141 Force two-norm initial, final = 0.420372 3.48649e-05 Force max component initial, final = 0.382428 2.25182e-05 Final line search alpha, max atom move = 1 2.25182e-05 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45774 | 0.45774 | 0.45774 | 0.0 | 83.32 Neigh | 0.027419 | 0.027419 | 0.027419 | 0.0 | 4.99 Comm | 0.016218 | 0.016218 | 0.016218 | 0.0 | 2.95 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00050902 | 0.00050902 | 0.00050902 | 0.0 | 0.09 Other | | 0.04738 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 472056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472056 -409.91355 -409.91355 96.047383 -85.359443 47.839752 325.66184 -409.91355 0 472100 -409.91398 -409.91398 -3.1724867 -13.455215 11.698975 -7.7612206 -409.91398 0 472200 -409.914 -409.914 -2.7220905 -1.7279815 -1.7398737 -4.6984163 -409.914 0 472300 -409.914 -409.914 -0.31393449 0.11311322 -0.62057179 -0.4343449 -409.914 0 472400 -409.914 -409.914 -0.15033861 -0.075382571 -0.75911047 0.38347721 -409.914 0 472500 -409.914 -409.914 -0.055831325 -0.055178319 -0.15461986 0.042304205 -409.914 0 472600 -409.914 -409.914 0.00011568305 0.0024368339 0.00034559988 -0.0024353846 -409.914 0 472700 -409.914 -409.914 2.1312732e-06 -1.1671962e-06 5.2175304e-06 2.3434853e-06 -409.914 0 472800 -409.914 -409.914 3.2832837e-07 3.5231033e-07 3.1673332e-07 3.1594145e-07 -409.914 0 472875 -409.914 -409.914 -7.9158663e-09 -9.5413552e-09 -1.2263711e-08 -1.942533e-09 -409.914 0 Loop time of 1.08527 on 1 procs for 819 steps with 116 atoms 80.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.913548362 -409.914004773 -409.914004773 Force two-norm initial, final = 0.301829 1.37746e-11 Force max component initial, final = 0.278968 1.05063e-11 Final line search alpha, max atom move = 1 1.05063e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95125 | 0.95125 | 0.95125 | 0.0 | 87.65 Neigh | 0.01661 | 0.01661 | 0.01661 | 0.0 | 1.53 Comm | 0.037037 | 0.037037 | 0.037037 | 0.0 | 3.41 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.02 Modify | 0.00088239 | 0.00088239 | 0.00088239 | 0.0 | 0.08 Other | | 0.07932 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 472875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472875 -409.90253 -409.90253 108.73431 75.947838 31.918176 218.3369 -409.90253 0 472900 -409.9027 -409.9027 -38.826067 -28.966656 -19.107621 -68.403924 -409.9027 0 473000 -409.90272 -409.90272 0.26246681 -13.782141 -2.5094528 17.078995 -409.90272 0 473100 -409.90272 -409.90272 -0.16676756 -2.2457371 0.92244659 0.82298781 -409.90272 0 473200 -409.90273 -409.90273 -0.39422529 0.18069929 -0.73488952 -0.62848562 -409.90273 0 473300 -409.90273 -409.90273 0.11695961 -0.026822921 0.17917694 0.19852481 -409.90273 0 473343 -409.90273 -409.90273 -4.1772012e-05 2.5125847e-06 -0.00013432373 6.4951124e-06 -409.90273 0 Loop time of 0.599899 on 1 procs for 468 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.902526952 -409.902725109 -409.902725109 Force two-norm initial, final = 0.205558 5.41913e-07 Force max component initial, final = 0.187051 1.15091e-07 Final line search alpha, max atom move = 1 1.15091e-07 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50249 | 0.50249 | 0.50249 | 0.0 | 83.76 Neigh | 0.019597 | 0.019597 | 0.019597 | 0.0 | 3.27 Comm | 0.031712 | 0.031712 | 0.031712 | 0.0 | 5.29 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00052261 | 0.00052261 | 0.00052261 | 0.0 | 0.09 Other | | 0.04546 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 473343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473343 -409.90493 -409.90493 -5.3355144 -15.323872 0.11579736 -0.79846844 -409.90493 0 473400 -409.90495 -409.90495 3.8745086 13.174287 -0.078026263 -1.4727354 -409.90495 0 473500 -409.90496 -409.90496 -2.018173 -0.96861766 -1.75011 -3.3357915 -409.90496 0 473600 -409.90496 -409.90496 -0.36748468 -0.33397081 -0.294284 -0.47419922 -409.90496 0 473700 -409.90496 -409.90496 -0.82403371 -0.56858995 -0.74027755 -1.1632336 -409.90496 0 473800 -409.90496 -409.90496 0.026951367 0.030038033 0.025162595 0.025653474 -409.90496 0 473900 -409.90496 -409.90496 -0.0012844496 -0.00089761711 -0.001075911 -0.0018798206 -409.90496 0 474000 -409.90496 -409.90496 0.00011979526 -0.00016890987 2.7068464e-05 0.00050122717 -409.90496 0 474100 -409.90496 -409.90496 -6.1742384e-08 -2.2802362e-07 -1.477132e-07 1.9050966e-07 -409.90496 0 474200 -409.90496 -409.90496 -3.7650566e-10 -3.4471568e-09 2.9714602e-09 -6.5382037e-10 -409.90496 0 474214 -409.90496 -409.90496 -7.6652148e-09 -1.1376083e-08 9.8040418e-09 -2.1423603e-08 -409.90496 0 Loop time of 0.995336 on 1 procs for 871 steps with 116 atoms 90.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.904929236 -409.904956526 -409.904956526 Force two-norm initial, final = 0.0224094 2.25963e-11 Force max component initial, final = 0.0131295 1.83556e-11 Final line search alpha, max atom move = 1 1.83556e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87423 | 0.87423 | 0.87423 | 0.0 | 87.83 Neigh | 0.0010653 | 0.0010653 | 0.0010653 | 0.0 | 0.11 Comm | 0.024484 | 0.024484 | 0.024484 | 0.0 | 2.46 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00093389 | 0.00093389 | 0.00093389 | 0.0 | 0.09 Other | | 0.09445 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 474214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474214 -409.92039 -409.92039 -80.181665 -13.04574 -28.138033 -199.36122 -409.92039 0 474300 -409.92058 -409.92058 -4.4272541 -10.207281 -0.3344282 -2.740053 -409.92058 0 474400 -409.92058 -409.92058 0.28272708 0.30268596 0.23016647 0.31532882 -409.92058 0 474500 -409.92058 -409.92058 0.0014406219 -0.038989409 -0.018635811 0.061947086 -409.92058 0 474600 -409.92058 -409.92058 -0.00080583148 -0.00055527385 -0.0019450614 8.2840852e-05 -409.92058 0 474700 -409.92058 -409.92058 -4.2947636e-10 1.3333232e-09 -9.4474621e-09 6.8257098e-09 -409.92058 0 474717 -409.92058 -409.92058 -3.323211e-10 -2.6991022e-09 7.1276661e-10 9.8937228e-10 -409.92058 0 Loop time of 0.524304 on 1 procs for 503 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.920391936 -409.920576964 -409.920576964 Force two-norm initial, final = 0.180675 2.95135e-12 Force max component initial, final = 0.170812 2.31241e-12 Final line search alpha, max atom move = 1 2.31241e-12 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45218 | 0.45218 | 0.45218 | 0.0 | 86.24 Neigh | 0.010792 | 0.010792 | 0.010792 | 0.0 | 2.06 Comm | 0.014693 | 0.014693 | 0.014693 | 0.0 | 2.80 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.0005331 | 0.0005331 | 0.0005331 | 0.0 | 0.10 Other | | 0.04601 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 24 Dangerous builds = 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 : 474717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474717 -409.94812 -409.94812 -89.787123 102.07304 -48.989775 -322.44463 -409.94812 0 474800 -409.9486 -409.9486 -3.2539994 -15.782019 5.1876522 0.83236827 -409.9486 0 474900 -409.94861 -409.94861 0.6725736 1.6491466 -0.7175903 1.0861645 -409.94861 0 475000 -409.94861 -409.94861 0.74942944 0.059248587 1.3265254 0.86251432 -409.94861 0 475100 -409.94861 -409.94861 -0.038169761 0.47433025 0.17345647 -0.762296 -409.94861 0 475200 -409.94861 -409.94861 0.051965727 0.00089789191 -0.016564935 0.17156422 -409.94861 0 475300 -409.94861 -409.94861 -0.010841592 -0.018649072 -0.010120825 -0.0037548792 -409.94861 0 475400 -409.94861 -409.94861 -0.0026101128 -0.01868786 0.042508949 -0.031651428 -409.94861 0 475500 -409.94861 -409.94861 -8.8694157e-07 -9.8014906e-06 -6.3734364e-06 1.3514102e-05 -409.94861 0 475514 -409.94861 -409.94861 -1.0719091e-05 0.00016192359 0.00016723977 -0.00036132063 -409.94861 0 Loop time of 0.887293 on 1 procs for 797 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.948115247 -409.948608006 -409.948608006 Force two-norm initial, final = 0.304905 3.69899e-07 Force max component initial, final = 0.276249 3.09571e-07 Final line search alpha, max atom move = 1 3.09571e-07 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73877 | 0.73877 | 0.73877 | 0.0 | 83.26 Neigh | 0.034884 | 0.034884 | 0.034884 | 0.0 | 3.93 Comm | 0.025097 | 0.025097 | 0.025097 | 0.0 | 2.83 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00083017 | 0.00083017 | 0.00083017 | 0.0 | 0.09 Other | | 0.08755 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 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 : 475514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475514 -409.98689 -409.98689 -123.29813 150.27684 -68.832649 -451.33857 -409.98689 0 475600 -409.98785 -409.98785 -24.86409 -20.51814 -32.170861 -21.903268 -409.98785 0 475700 -409.98786 -409.98786 1.8447381 1.7275684 0.79193561 3.0147102 -409.98786 0 475800 -409.98786 -409.98786 -0.012208503 0.091502025 -0.059558353 -0.068569182 -409.98786 0 475900 -409.98786 -409.98786 0.14942335 0.071587914 0.23103995 0.14564218 -409.98786 0 476000 -409.98786 -409.98786 -7.9172839e-06 6.735076e-05 -6.8471997e-05 -2.2630615e-05 -409.98786 0 476100 -409.98786 -409.98786 -4.1182017e-07 -2.9525869e-07 -4.8341726e-07 -4.5678457e-07 -409.98786 0 476200 -409.98786 -409.98786 -1.6959697e-08 -2.3009339e-08 -9.2936234e-09 -1.8576128e-08 -409.98786 0 476300 -409.98786 -409.98786 -3.3015708e-09 -2.1739889e-09 -1.4704574e-09 -6.260266e-09 -409.98786 0 476320 -409.98786 -409.98786 5.6512657e-10 -1.7179916e-09 1.380188e-09 2.0331834e-09 -409.98786 0 Loop time of 0.951393 on 1 procs for 806 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.986893905 -409.987861837 -409.987861837 Force two-norm initial, final = 0.428727 3.42713e-12 Force max component initial, final = 0.386641 1.74187e-12 Final line search alpha, max atom move = 1 1.74187e-12 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81235 | 0.81235 | 0.81235 | 0.0 | 85.39 Neigh | 0.040113 | 0.040113 | 0.040113 | 0.0 | 4.22 Comm | 0.023893 | 0.023893 | 0.023893 | 0.0 | 2.51 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00080013 | 0.00080013 | 0.00080013 | 0.0 | 0.08 Other | | 0.07408 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 476320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476320 -410.03561 -410.03561 -176.95793 145.14956 -96.430834 -579.59251 -410.03561 0 476400 -410.0372 -410.0372 5.9204712 13.24653 0.68483954 3.8300442 -410.0372 0 476500 -410.03724 -410.03724 0.00081488331 -0.01116212 -0.2120393 0.22564607 -410.03724 0 476600 -410.03724 -410.03724 -0.020687491 -0.13745486 -0.15356992 0.2289623 -410.03724 0 476700 -410.03724 -410.03724 -0.4510124 -0.25534036 -0.29553899 -0.80215784 -410.03724 0 476800 -410.03724 -410.03724 -0.061736135 -0.014172382 -0.079983815 -0.091052207 -410.03724 0 476900 -410.03724 -410.03724 0.00086669611 -0.00048921062 0.0084630393 -0.0053737403 -410.03724 0 477000 -410.03724 -410.03724 0.00046744982 -0.00034492535 0.00073773481 0.00100954 -410.03724 0 477100 -410.03724 -410.03724 7.9452945e-08 -2.3477964e-08 9.6105229e-08 1.6573157e-07 -410.03724 0 477200 -410.03724 -410.03724 -2.1594027e-09 1.2159424e-08 -1.3231189e-08 -5.406443e-09 -410.03724 0 477300 -410.03724 -410.03724 4.8956658e-09 2.05664e-09 7.1907979e-09 5.4395596e-09 -410.03724 0 477363 -410.03724 -410.03724 1.4123352e-09 2.2141931e-09 1.7770748e-09 2.4573765e-10 -410.03724 0 Loop time of 1.59203 on 1 procs for 1043 steps with 116 atoms 70.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.035608367 -410.037238235 -410.037238235 Force two-norm initial, final = 0.54093 2.82377e-12 Force max component initial, final = 0.496449 1.89599e-12 Final line search alpha, max atom move = 1 1.89599e-12 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3341 | 1.3341 | 1.3341 | 0.0 | 83.80 Neigh | 0.027924 | 0.027924 | 0.027924 | 0.0 | 1.75 Comm | 0.060266 | 0.060266 | 0.060266 | 0.0 | 3.79 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.01 Modify | 0.0011029 | 0.0011029 | 0.0011029 | 0.0 | 0.07 Other | | 0.1684 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 54 Dangerous builds = 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 : 477363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477363 -410.09384 -410.09384 -203.04321 172.29775 -112.60649 -668.8209 -410.09384 0 477400 -410.09596 -410.09596 -3.5411304 13.24055 -3.5894738 -20.274468 -410.09596 0 477500 -410.09604 -410.09604 -2.8433724 1.6273562 -3.25462 -6.9028535 -410.09604 0 477600 -410.09604 -410.09604 0.073016854 0.68215116 0.68389703 -1.1469976 -410.09604 0 477700 -410.09604 -410.09604 0.12474624 -0.38951017 0.66499485 0.098754048 -410.09604 0 477800 -410.09604 -410.09604 -0.0073122688 -0.029032088 -0.0041528073 0.011248088 -410.09604 0 477900 -410.09604 -410.09604 0.0039083861 0.01550082 0.001734381 -0.0055100428 -410.09604 0 478000 -410.09604 -410.09604 -0.00057438438 -0.0011061417 -0.0005360089 -8.1002583e-05 -410.09604 0 478036 -410.09604 -410.09604 0.00010856308 -8.0611742e-05 0.00011586521 0.00029043577 -410.09604 0 Loop time of 1.00205 on 1 procs for 673 steps with 116 atoms 79.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.093841075 -410.096044518 -410.096044518 Force two-norm initial, final = 0.625573 2.83002e-07 Force max component initial, final = 0.572778 2.48756e-07 Final line search alpha, max atom move = 1 2.48756e-07 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84887 | 0.84887 | 0.84887 | 0.0 | 84.71 Neigh | 0.056336 | 0.056336 | 0.056336 | 0.0 | 5.62 Comm | 0.02334 | 0.02334 | 0.02334 | 0.0 | 2.33 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.01 Modify | 0.00075912 | 0.00075912 | 0.00075912 | 0.0 | 0.08 Other | | 0.0726 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 478036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478036 -410.15855 -410.15855 -238.71109 206.63864 -114.68775 -808.08416 -410.15855 0 478100 -410.16143 -410.16143 -6.870679 -24.016598 -16.761748 20.166309 -410.16143 0 478200 -410.16148 -410.16148 7.8081833 11.306218 -1.8393915 13.957724 -410.16148 0 478300 -410.16149 -410.16149 -1.3417003 -0.855254 -1.2912882 -1.8785587 -410.16149 0 478400 -410.16149 -410.16149 -0.43472555 -1.5976473 -1.3106271 1.6040978 -410.16149 0 478500 -410.16149 -410.16149 0.3628842 0.38996802 0.30883342 0.38985116 -410.16149 0 478577 -410.16149 -410.16149 -0.024983759 -0.0098259287 -0.024846148 -0.040279199 -410.16149 0 Loop time of 0.916308 on 1 procs for 541 steps with 116 atoms 72.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.158553763 -410.161492845 -410.161492845 Force two-norm initial, final = 0.747764 4.15253e-05 Force max component initial, final = 0.69191 3.44939e-05 Final line search alpha, max atom move = 1 3.44939e-05 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77306 | 0.77306 | 0.77306 | 0.0 | 84.37 Neigh | 0.047888 | 0.047888 | 0.047888 | 0.0 | 5.23 Comm | 0.036728 | 0.036728 | 0.036728 | 0.0 | 4.01 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00063396 | 0.00063396 | 0.00063396 | 0.0 | 0.07 Other | | 0.0579 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 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 : 478577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478577 -410.22673 -410.22673 -245.38994 215.21123 -120.70356 -830.6775 -410.22673 0 478600 -410.22951 -410.22951 48.47872 77.919939 41.054512 26.461708 -410.22951 0 478700 -410.22983 -410.22983 -3.9348547 -0.50386914 -10.892364 -0.40833123 -410.22983 0 478800 -410.22984 -410.22984 -1.8212942 -0.68702771 -0.51261903 -4.2642359 -410.22984 0 478900 -410.22984 -410.22984 -1.6893001 -2.2378631 0.18443432 -3.0144717 -410.22984 0 479000 -410.22984 -410.22984 0.30043352 0.36661503 0.10195215 0.43273339 -410.22984 0 479100 -410.22984 -410.22984 0.011732326 0.045152972 0.012939461 -0.022895456 -410.22984 0 479200 -410.22984 -410.22984 0.046938146 0.20933233 -0.056628862 -0.01188903 -410.22984 0 479300 -410.22984 -410.22984 -0.00047060598 0.0075154311 0.0057492287 -0.014676478 -410.22984 0 479400 -410.22984 -410.22984 -6.4391048e-07 -5.090436e-07 -7.0179549e-07 -7.2089235e-07 -410.22984 0 479500 -410.22984 -410.22984 7.2630627e-09 1.1021377e-09 2.3219448e-09 1.8365106e-08 -410.22984 0 479564 -410.22984 -410.22984 1.055194e-09 6.7318535e-10 8.0251357e-10 1.6898832e-09 -410.22984 0 Loop time of 1.4669 on 1 procs for 987 steps with 116 atoms 69.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.226727069 -410.22984084 -410.22984084 Force two-norm initial, final = 0.769525 3.65544e-12 Force max component initial, final = 0.711096 1.44687e-12 Final line search alpha, max atom move = 1 1.44687e-12 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.242 | 1.242 | 1.242 | 0.0 | 84.67 Neigh | 0.077597 | 0.077597 | 0.077597 | 0.0 | 5.29 Comm | 0.042672 | 0.042672 | 0.042672 | 0.0 | 2.91 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.00095081 | 0.00095081 | 0.00095081 | 0.0 | 0.06 Other | | 0.1035 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 98 Dangerous builds = 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 : 479564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479564 -410.29245 -410.29245 -188.75738 240.21263 -114.94782 -691.53695 -410.29245 0 479600 -410.29474 -410.29474 32.582144 45.527661 14.144414 38.074358 -410.29474 0 479700 -410.29489 -410.29489 13.320721 15.98857 23.572326 0.40126897 -410.29489 0 479800 -410.2949 -410.2949 -1.4990916 -0.79226495 -1.6692657 -2.0357441 -410.2949 0 479900 -410.2949 -410.2949 -0.77772848 -0.51211699 -0.49249865 -1.3285698 -410.2949 0 480000 -410.2949 -410.2949 -0.12847415 -0.094426697 -0.18197893 -0.10901683 -410.2949 0 480093 -410.2949 -410.2949 -0.0014400283 0.0015835995 -0.0036426794 -0.0022610049 -410.2949 0 Loop time of 0.54352 on 1 procs for 529 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 = -410.292447429 -410.294898782 -410.294898782 Force two-norm initial, final = 0.66153 5.44481e-06 Force max component initial, final = 0.591853 3.11734e-06 Final line search alpha, max atom move = 1 3.11734e-06 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44377 | 0.44377 | 0.44377 | 0.0 | 81.65 Neigh | 0.037133 | 0.037133 | 0.037133 | 0.0 | 6.83 Comm | 0.016463 | 0.016463 | 0.016463 | 0.0 | 3.03 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00050497 | 0.00050497 | 0.00050497 | 0.0 | 0.09 Other | | 0.04556 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 Neighbor list builds = 85 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 480093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480093 -410.34816 -410.34816 -160.15406 211.24165 -106.08863 -585.61519 -410.34816 0 480100 -410.34944 -410.34944 -33.82634 -36.683036 -55.407791 -9.3881945 -410.34944 0 480200 -410.34995 -410.34995 1.0822916 4.3834812 -2.4044318 1.2678253 -410.34995 0 480300 -410.34996 -410.34996 -0.00689266 -0.59905029 0.11784404 0.46052828 -410.34996 0 480400 -410.34996 -410.34996 -0.0055041719 -0.0045686261 -0.010965318 -0.00097857105 -410.34996 0 480447 -410.34996 -410.34996 -2.0855938e-05 -2.9000833e-05 -1.7825647e-05 -1.5741335e-05 -410.34996 0 Loop time of 0.369 on 1 procs for 354 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.348155941 -410.34995559 -410.34995559 Force two-norm initial, final = 0.564044 5.57443e-07 Force max component initial, final = 0.501114 1.3457e-07 Final line search alpha, max atom move = 1 1.3457e-07 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30256 | 0.30256 | 0.30256 | 0.0 | 82.00 Neigh | 0.023911 | 0.023911 | 0.023911 | 0.0 | 6.48 Comm | 0.011096 | 0.011096 | 0.011096 | 0.0 | 3.01 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.02 Modify | 0.00032854 | 0.00032854 | 0.00032854 | 0.0 | 0.09 Other | | 0.03102 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 480447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480447 -410.38809 -410.38809 -35.867167 237.49826 -42.721699 -302.37806 -410.38809 0 480500 -410.3888 -410.3888 5.0509777 -3.8769005 -4.9330672 23.962901 -410.3888 0 480600 -410.38883 -410.38883 0.38189458 0.68061738 1.0177745 -0.55270816 -410.38883 0 480700 -410.38883 -410.38883 -0.33341364 0.27795127 0.10472447 -1.3829166 -410.38883 0 480800 -410.38883 -410.38883 0.4319275 3.1693009 0.90964456 -2.7831629 -410.38883 0 480900 -410.38883 -410.38883 -0.59999937 -0.96333367 -0.34639741 -0.49026704 -410.38883 0 481000 -410.38883 -410.38883 -0.032046237 0.028847973 -0.04170366 -0.083283023 -410.38883 0 481100 -410.38883 -410.38883 -0.026526573 -0.043906359 -0.0087994711 -0.026873889 -410.38883 0 481173 -410.38883 -410.38883 0.00043434087 0.00016238638 -0.0015033295 0.0026439657 -410.38883 0 Loop time of 1.42129 on 1 procs for 726 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.388088494 -410.388831215 -410.388831215 Force two-norm initial, final = 0.347669 3.00457e-06 Force max component initial, final = 0.25871 2.26244e-06 Final line search alpha, max atom move = 1 2.26244e-06 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2294 | 1.2294 | 1.2294 | 0.0 | 86.50 Neigh | 0.022732 | 0.022732 | 0.022732 | 0.0 | 1.60 Comm | 0.060018 | 0.060018 | 0.060018 | 0.0 | 4.22 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00073099 | 0.00073099 | 0.00073099 | 0.0 | 0.05 Other | | 0.1083 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 481173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481173 -410.40706 -410.40706 -9.8569589 129.68179 -44.585548 -114.66712 -410.40706 0 481200 -410.40719 -410.40719 8.8851927 3.6870946 12.542091 10.426393 -410.40719 0 481300 -410.4072 -410.4072 -0.81086727 -3.674048 -0.84132896 2.0827751 -410.4072 0 481400 -410.4072 -410.4072 -0.72843811 -0.0088249379 -0.15289819 -2.0235912 -410.4072 0 481500 -410.4072 -410.4072 -0.56218278 -0.7831316 -0.64259065 -0.26082609 -410.4072 0 481600 -410.4072 -410.4072 -0.0010193293 0.0049769158 -0.0094865506 0.0014516469 -410.4072 0 481700 -410.4072 -410.4072 1.4792093e-05 -4.8716516e-07 0.00011885098 -7.3987534e-05 -410.4072 0 481800 -410.4072 -410.4072 -2.7239861e-07 6.2755067e-06 -2.746457e-06 -4.3462456e-06 -410.4072 0 481816 -410.4072 -410.4072 4.5825112e-07 3.8524173e-06 -2.5069215e-06 2.9257605e-08 -410.4072 0 Loop time of 0.784403 on 1 procs for 643 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.407055548 -410.407199992 -410.407199992 Force two-norm initial, final = 0.160538 8.10793e-09 Force max component initial, final = 0.110949 3.29548e-09 Final line search alpha, max atom move = 1 3.29548e-09 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68793 | 0.68793 | 0.68793 | 0.0 | 87.70 Neigh | 0.012349 | 0.012349 | 0.012349 | 0.0 | 1.57 Comm | 0.019703 | 0.019703 | 0.019703 | 0.0 | 2.51 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00071144 | 0.00071144 | 0.00071144 | 0.0 | 0.09 Other | | 0.06356 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 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 : 481816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481816 -410.40147 -410.40147 19.261621 21.403516 -31.431403 67.81275 -410.40147 0 481900 -410.40151 -410.40151 0.47979035 -0.34282237 1.2742085 0.50798491 -410.40151 0 482000 -410.40151 -410.40151 1.582987 1.0432325 4.3932264 -0.68749781 -410.40151 0 482059 -410.40151 -410.40151 -0.0047084051 -0.0017738131 -0.013048049 0.00069664673 -410.40151 0 Loop time of 0.275139 on 1 procs for 243 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.401469439 -410.401508781 -410.401508781 Force two-norm initial, final = 0.071396 1.88066e-05 Force max component initial, final = 0.0580158 1.11635e-05 Final line search alpha, max atom move = 1 1.11635e-05 Iterations, force evaluations = 243 486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23414 | 0.23414 | 0.23414 | 0.0 | 85.10 Neigh | 0.007653 | 0.007653 | 0.007653 | 0.0 | 2.78 Comm | 0.0080032 | 0.0080032 | 0.0080032 | 0.0 | 2.91 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.01 Modify | 0.00031161 | 0.00031161 | 0.00031161 | 0.0 | 0.11 Other | | 0.02499 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 482059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482059 -410.37133 -410.37133 50.543891 -86.522086 -4.2648859 242.41865 -410.37133 0 482100 -410.37177 -410.37177 4.5951627 -37.938021 51.000994 0.72251557 -410.37177 0 482200 -410.37178 -410.37178 2.8858827 3.1855844 0.12803119 5.3440324 -410.37178 0 482300 -410.37178 -410.37178 -0.25772594 -0.43080392 0.28238272 -0.6247566 -410.37178 0 482400 -410.37178 -410.37178 -0.27572683 -0.32110275 -0.095682981 -0.41039476 -410.37178 0 482500 -410.37178 -410.37178 -0.061807635 -0.025745259 -0.053020594 -0.10665705 -410.37178 0 482542 -410.37178 -410.37178 0.00018686509 -0.00082301448 0.00057870057 0.00080490919 -410.37178 0 Loop time of 0.935502 on 1 procs for 483 steps with 116 atoms 58.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.371333333 -410.371784813 -410.371784813 Force two-norm initial, final = 0.237287 2.28009e-06 Force max component initial, final = 0.2074 7.04232e-07 Final line search alpha, max atom move = 1 7.04232e-07 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7791 | 0.7791 | 0.7791 | 0.0 | 83.28 Neigh | 0.024323 | 0.024323 | 0.024323 | 0.0 | 2.60 Comm | 0.04026 | 0.04026 | 0.04026 | 0.0 | 4.30 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00051737 | 0.00051737 | 0.00051737 | 0.0 | 0.06 Other | | 0.09121 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 482542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482542 -410.32018 -410.32018 111.01006 -164.03247 23.752871 473.30979 -410.32018 0 482600 -410.32151 -410.32151 -20.103912 -26.893109 -21.297632 -12.120996 -410.32151 0 482700 -410.32156 -410.32156 1.2297946 2.380573 -0.13116235 1.4399732 -410.32156 0 482800 -410.32156 -410.32156 0.65199109 0.36443236 0.76151189 0.83002903 -410.32156 0 482900 -410.32156 -410.32156 -0.033636618 -0.0037890456 0.043250931 -0.14037174 -410.32156 0 483000 -410.32156 -410.32156 0.0010468578 0.00095960182 0.001099305 0.0010816665 -410.32156 0 483100 -410.32156 -410.32156 -2.5756651e-05 -4.0353484e-05 -6.3361749e-06 -3.0580293e-05 -410.32156 0 483200 -410.32156 -410.32156 -3.3185814e-07 -2.3566377e-06 2.6618831e-07 1.094875e-06 -410.32156 0 483300 -410.32156 -410.32156 -6.8038749e-09 -7.7666095e-09 -9.2425729e-09 -3.4024422e-09 -410.32156 0 483400 -410.32156 -410.32156 6.2150467e-09 7.0959329e-09 5.2689692e-09 6.2802379e-09 -410.32156 0 483405 -410.32156 -410.32156 -6.3626215e-10 7.3269239e-10 2.2841025e-10 -2.8698891e-09 -410.32156 0 Loop time of 1.33954 on 1 procs for 863 steps with 116 atoms 66.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.320179236 -410.321562036 -410.321562036 Force two-norm initial, final = 0.455283 3.06686e-12 Force max component initial, final = 0.404959 2.45511e-12 Final line search alpha, max atom move = 1 2.45511e-12 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0956 | 1.0956 | 1.0956 | 0.0 | 81.79 Neigh | 0.054348 | 0.054348 | 0.054348 | 0.0 | 4.06 Comm | 0.041692 | 0.041692 | 0.041692 | 0.0 | 3.11 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00087476 | 0.00087476 | 0.00087476 | 0.0 | 0.07 Other | | 0.1468 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 483405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483405 -410.25461 -410.25461 156.29285 -253.41124 14.289976 707.9998 -410.25461 0 483500 -410.25701 -410.25701 26.696555 8.2676643 15.24274 56.57926 -410.25701 0 483600 -410.25703 -410.25703 1.6348939 1.3543697 2.1181342 1.4321778 -410.25703 0 483700 -410.25703 -410.25703 0.02649362 -0.016972055 -0.025272016 0.12172493 -410.25703 0 483800 -410.25703 -410.25703 -0.0062663831 -0.019712824 0.011373057 -0.010459382 -410.25703 0 483900 -410.25703 -410.25703 -3.8218716e-05 3.4648992e-05 -0.00011231286 -3.6992278e-05 -410.25703 0 484000 -410.25703 -410.25703 -5.0286318e-08 -9.3916892e-07 8.8832245e-07 -1.0001249e-07 -410.25703 0 484069 -410.25703 -410.25703 -1.0930362e-08 -1.0761787e-08 -6.4399631e-09 -1.5589336e-08 -410.25703 0 Loop time of 0.803682 on 1 procs for 664 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.254609638 -410.257025329 -410.257025329 Force two-norm initial, final = 0.673179 1.82169e-11 Force max component initial, final = 0.605816 1.33365e-11 Final line search alpha, max atom move = 1 1.33365e-11 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68676 | 0.68676 | 0.68676 | 0.0 | 85.45 Neigh | 0.032517 | 0.032517 | 0.032517 | 0.0 | 4.05 Comm | 0.021981 | 0.021981 | 0.021981 | 0.0 | 2.74 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00068307 | 0.00068307 | 0.00068307 | 0.0 | 0.08 Other | | 0.06163 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 484069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484069 -410.18144 -410.18144 231.68343 -237.12461 88.683227 843.49167 -410.18144 0 484100 -410.18451 -410.18451 -11.468957 -16.288302 -41.072317 22.953748 -410.18451 0 484200 -410.18475 -410.18475 7.9401653 19.428871 0.26346966 4.1281552 -410.18475 0 484300 -410.18476 -410.18476 -1.8697072 -3.3035758 -1.122715 -1.1828309 -410.18476 0 484400 -410.18476 -410.18476 -0.73654587 -0.3100025 -1.4256502 -0.47398491 -410.18476 0 484500 -410.18476 -410.18476 -0.065194177 -0.077512788 0.025915217 -0.14398496 -410.18476 0 484600 -410.18476 -410.18476 0.004085134 -0.01496786 -0.0060943522 0.033317614 -410.18476 0 484700 -410.18476 -410.18476 0.00012417301 0.0010764284 -0.0001513539 -0.00055255544 -410.18476 0 484727 -410.18476 -410.18476 0.0005183278 -0.00040860035 -2.6295108e-05 0.0019898789 -410.18476 0 Loop time of 0.71696 on 1 procs for 658 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 = -410.181439609 -410.184758351 -410.184758351 Force two-norm initial, final = 0.788607 1.7707e-06 Force max component initial, final = 0.721849 1.7026e-06 Final line search alpha, max atom move = 1 1.7026e-06 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60411 | 0.60411 | 0.60411 | 0.0 | 84.26 Neigh | 0.028114 | 0.028114 | 0.028114 | 0.0 | 3.92 Comm | 0.021316 | 0.021316 | 0.021316 | 0.0 | 2.97 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00074601 | 0.00074601 | 0.00074601 | 0.0 | 0.10 Other | | 0.06255 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 484727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484727 -410.14456 -410.14456 126.11557 22.355913 -91.33524 447.32603 -410.14456 0 484800 -410.14548 -410.14548 6.2858728 5.0664578 8.8377085 4.9534521 -410.14548 0 484900 -410.14549 -410.14549 -0.020931972 -0.17938533 -0.13744123 0.25403065 -410.14549 0 485000 -410.14549 -410.14549 -0.0015846269 0.022435948 -0.0020004854 -0.025189344 -410.14549 0 485100 -410.14549 -410.14549 5.3715294e-05 0.00011232742 0.00014087511 -9.2056654e-05 -410.14549 0 485200 -410.14549 -410.14549 7.7573964e-09 1.0720875e-07 -5.3809118e-08 -3.0127442e-08 -410.14549 0 485253 -410.14549 -410.14549 2.8747576e-08 2.4078704e-08 2.8878622e-08 3.3285402e-08 -410.14549 0 Loop time of 0.714135 on 1 procs for 526 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.144564367 -410.145487005 -410.145487005 Force two-norm initial, final = 0.409448 4.30635e-11 Force max component initial, final = 0.382892 2.84883e-11 Final line search alpha, max atom move = 1 2.84883e-11 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60462 | 0.60462 | 0.60462 | 0.0 | 84.67 Neigh | 0.025542 | 0.025542 | 0.025542 | 0.0 | 3.58 Comm | 0.017729 | 0.017729 | 0.017729 | 0.0 | 2.48 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00056934 | 0.00056934 | 0.00056934 | 0.0 | 0.08 Other | | 0.06555 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 485253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485253 -410.06352 -410.06352 252.3751 -238.34942 66.825856 928.64887 -410.06352 0 485300 -410.06726 -410.06726 -56.734009 -69.69359 -21.1269 -79.381537 -410.06726 0 485400 -410.06739 -410.06739 0.10695476 0.32234263 0.19849488 -0.19997324 -410.06739 0 485500 -410.06739 -410.06739 0.11291201 0.10441739 -0.034216567 0.26853521 -410.06739 0 485600 -410.06739 -410.06739 0.18236598 0.16852686 -0.1141734 0.49274448 -410.06739 0 485666 -410.06739 -410.06739 0.0026072878 0.011090833 0.0088515433 -0.012120513 -410.06739 0 Loop time of 0.538379 on 1 procs for 413 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.063516044 -410.067386094 -410.067386094 Force two-norm initial, final = 0.860165 2.27532e-05 Force max component initial, final = 0.794973 1.0374e-05 Final line search alpha, max atom move = 1 1.0374e-05 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4536 | 0.4536 | 0.4536 | 0.0 | 84.25 Neigh | 0.031171 | 0.031171 | 0.031171 | 0.0 | 5.79 Comm | 0.013874 | 0.013874 | 0.013874 | 0.0 | 2.58 Output | 8.0585e-05 | 8.0585e-05 | 8.0585e-05 | 0.0 | 0.01 Modify | 0.00042748 | 0.00042748 | 0.00042748 | 0.0 | 0.08 Other | | 0.03922 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 62 Dangerous builds = 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 : 485666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485666 -409.99003 -409.99003 244.24128 -227.6309 68.889951 891.4648 -409.99003 0 485700 -409.99339 -409.99339 8.3482199 17.408257 3.8239554 3.8124468 -409.99339 0 485800 -409.99355 -409.99355 0.60904718 -0.62749012 -0.77881247 3.2334441 -409.99355 0 485900 -409.99355 -409.99355 5.1104029 6.3271515 2.7621971 6.2418601 -409.99355 0 486000 -409.99355 -409.99355 -0.24854336 -0.65104527 -0.087326662 -0.0072581353 -409.99355 0 486100 -409.99355 -409.99355 -0.028998967 -0.15382859 -0.011098333 0.077930018 -409.99355 0 486200 -409.99355 -409.99355 -8.3745331e-05 -3.6207397e-05 -0.0001126496 -0.000102379 -409.99355 0 486300 -409.99355 -409.99355 -1.5508225e-07 -9.7890249e-09 6.2890716e-09 -4.617468e-07 -409.99355 0 486400 -409.99355 -409.99355 -1.1973283e-09 -8.2140059e-09 1.5578733e-09 3.0641478e-09 -409.99355 0 486410 -409.99355 -409.99355 -5.03726e-10 1.4139774e-09 -1.2576106e-09 -1.6675448e-09 -409.99355 0 Loop time of 0.845915 on 1 procs for 744 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.990033509 -409.993550296 -409.993550296 Force two-norm initial, final = 0.825085 2.63206e-12 Force max component initial, final = 0.763317 1.42763e-12 Final line search alpha, max atom move = 1 1.42763e-12 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7089 | 0.7089 | 0.7089 | 0.0 | 83.80 Neigh | 0.035972 | 0.035972 | 0.035972 | 0.0 | 4.25 Comm | 0.024794 | 0.024794 | 0.024794 | 0.0 | 2.93 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.0008266 | 0.0008266 | 0.0008266 | 0.0 | 0.10 Other | | 0.07524 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 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 : 486410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486410 -409.92558 -409.92558 246.58721 -157.94334 77.320481 820.38448 -409.92558 0 486500 -409.92851 -409.92851 5.3471529 0.89453198 7.2458343 7.9010924 -409.92851 0 486600 -409.92853 -409.92853 2.3740257 6.2119109 1.6799641 -0.76979781 -409.92853 0 486700 -409.92853 -409.92853 -0.07610386 0.24552458 -0.68085676 0.2070206 -409.92853 0 486800 -409.92853 -409.92853 -0.00018531242 0.0042478206 -0.0031496178 -0.0016541401 -409.92853 0 486900 -409.92853 -409.92853 -2.7503999e-07 -2.9422934e-06 2.462684e-06 -3.4551054e-07 -409.92853 0 487000 -409.92853 -409.92853 1.458195e-09 1.5281616e-09 -1.309619e-09 4.1560423e-09 -409.92853 0 487029 -409.92853 -409.92853 2.0626156e-10 -1.0991133e-08 1.0536742e-08 1.0731754e-09 -409.92853 0 Loop time of 0.695064 on 1 procs for 619 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.925583676 -409.928526052 -409.928526052 Force two-norm initial, final = 0.750625 1.33075e-11 Force max component initial, final = 0.70262 9.41696e-12 Final line search alpha, max atom move = 1 9.41696e-12 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57818 | 0.57818 | 0.57818 | 0.0 | 83.18 Neigh | 0.034994 | 0.034994 | 0.034994 | 0.0 | 5.03 Comm | 0.020375 | 0.020375 | 0.020375 | 0.0 | 2.93 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.02 Modify | 0.00067329 | 0.00067329 | 0.00067329 | 0.0 | 0.10 Other | | 0.06071 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 73 Dangerous builds = 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 : 487029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487029 -409.87164 -409.87164 187.48591 -184.86522 56.702852 690.62008 -409.87164 0 487100 -409.87378 -409.87378 -22.619181 -54.872833 14.490371 -27.475081 -409.87378 0 487200 -409.87382 -409.87382 -0.61593697 -1.8858599 0.78059201 -0.74254296 -409.87382 0 487300 -409.87382 -409.87382 0.17254833 0.19980724 0.1144716 0.20336615 -409.87382 0 487400 -409.87382 -409.87382 -0.0022782137 -0.02194231 -0.014823176 0.029930845 -409.87382 0 487500 -409.87382 -409.87382 -1.1282828e-05 -1.1858381e-05 -1.2103891e-05 -9.8862127e-06 -409.87382 0 487600 -409.87382 -409.87382 2.1043403e-09 4.6990994e-09 1.8930464e-09 -2.7912493e-10 -409.87382 0 487655 -409.87382 -409.87382 -5.9377594e-09 -4.2754002e-09 4.0039443e-10 -1.3938273e-08 -409.87382 0 Loop time of 0.685778 on 1 procs for 626 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.871636592 -409.873824173 -409.873824173 Force two-norm initial, final = 0.639798 1.32882e-11 Force max component initial, final = 0.591621 1.19389e-11 Final line search alpha, max atom move = 1 1.19389e-11 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58863 | 0.58863 | 0.58863 | 0.0 | 85.83 Neigh | 0.021133 | 0.021133 | 0.021133 | 0.0 | 3.08 Comm | 0.019343 | 0.019343 | 0.019343 | 0.0 | 2.82 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.02 Modify | 0.0005846 | 0.0005846 | 0.0005846 | 0.0 | 0.09 Other | | 0.05597 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 49 Dangerous builds = 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 : 487655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487655 -409.82953 -409.82953 162.64433 -138.32484 52.748124 573.50971 -409.82953 0 487700 -409.83094 -409.83094 22.046236 -62.891045 77.123826 51.905926 -409.83094 0 487800 -409.83099 -409.83099 -5.8572864 -8.8122834 -4.1242381 -4.6353376 -409.83099 0 487900 -409.831 -409.831 2.8516103 5.7231127 0.60060454 2.2311136 -409.831 0 488000 -409.831 -409.831 0.32382071 1.2758336 -0.13620505 -0.16816638 -409.831 0 488100 -409.831 -409.831 -0.0015397059 -0.015113897 0.023604413 -0.013109635 -409.831 0 488200 -409.831 -409.831 0.00013912471 -0.0010825349 0.001066933 0.00043297602 -409.831 0 488300 -409.831 -409.831 0.0001403669 0.00017848695 0.000139455 0.00010315876 -409.831 0 488400 -409.831 -409.831 8.0971416e-08 4.4016149e-08 6.3078197e-08 1.358199e-07 -409.831 0 488484 -409.831 -409.831 -9.5673279e-10 -1.5019026e-09 1.77578e-09 -3.1440757e-09 -409.831 0 Loop time of 1.06847 on 1 procs for 829 steps with 116 atoms 84.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.829531427 -409.830996078 -409.830996078 Force two-norm initial, final = 0.527208 5.67388e-12 Force max component initial, final = 0.491404 2.69374e-12 Final line search alpha, max atom move = 1 2.69374e-12 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93009 | 0.93009 | 0.93009 | 0.0 | 87.05 Neigh | 0.031764 | 0.031764 | 0.031764 | 0.0 | 2.97 Comm | 0.026273 | 0.026273 | 0.026273 | 0.0 | 2.46 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.02 Modify | 0.00090027 | 0.00090027 | 0.00090027 | 0.0 | 0.08 Other | | 0.07927 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 488484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488484 -409.79993 -409.79993 101.83977 -95.874949 30.203734 371.19052 -409.79993 0 488500 -409.80047 -409.80047 -46.146604 4.3072353 -93.750739 -48.996309 -409.80047 0 488600 -409.80055 -409.80055 0.31013883 1.0297377 0.69210304 -0.79142423 -409.80055 0 488700 -409.80055 -409.80055 -0.020534081 -0.28988467 0.032527013 0.19575541 -409.80055 0 488800 -409.80055 -409.80055 0.06453514 -0.035225336 0.12874973 0.10008103 -409.80055 0 488900 -409.80055 -409.80055 -0.074741923 -0.047074444 -0.09075793 -0.086393395 -409.80055 0 488986 -409.80055 -409.80055 -0.001583077 -0.0034808889 0.00053124243 -0.0017995846 -409.80055 0 Loop time of 0.788386 on 1 procs for 502 steps with 116 atoms 68.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.799930457 -409.800548026 -409.800548026 Force two-norm initial, final = 0.343828 3.8281e-06 Force max component initial, final = 0.318108 2.98362e-06 Final line search alpha, max atom move = 1 2.98362e-06 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68847 | 0.68847 | 0.68847 | 0.0 | 87.33 Neigh | 0.020902 | 0.020902 | 0.020902 | 0.0 | 2.65 Comm | 0.015691 | 0.015691 | 0.015691 | 0.0 | 1.99 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.015656 | 0.015656 | 0.015656 | 0.0 | 1.99 Other | | 0.04755 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 488986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488986 -409.78255 -409.78255 83.168557 2.2749558 17.875291 229.35543 -409.78255 0 489000 -409.78276 -409.78276 -14.899657 3.8993033 -91.023834 42.425558 -409.78276 0 489100 -409.78279 -409.78279 4.3240988 6.1414296 -4.2768499 11.107717 -409.78279 0 489200 -409.78279 -409.78279 1.569191 1.5643525 2.7803747 0.36284583 -409.78279 0 489300 -409.78279 -409.78279 0.24098258 0.23008069 0.40909722 0.083769818 -409.78279 0 489368 -409.78279 -409.78279 0.0089727382 0.013655835 0.02290684 -0.0096444604 -409.78279 0 Loop time of 0.451696 on 1 procs for 382 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.782551724 -409.782790522 -409.782790522 Force two-norm initial, final = 0.206336 3.18997e-05 Force max component initial, final = 0.196577 1.96348e-05 Final line search alpha, max atom move = 1 1.96348e-05 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37772 | 0.37772 | 0.37772 | 0.0 | 83.62 Neigh | 0.019568 | 0.019568 | 0.019568 | 0.0 | 4.33 Comm | 0.013277 | 0.013277 | 0.013277 | 0.0 | 2.94 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00043869 | 0.00043869 | 0.00043869 | 0.0 | 0.10 Other | | 0.0406 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 489368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489368 -409.77872 -409.77872 36.988813 42.251746 3.3750151 65.339677 -409.77872 0 489400 -409.77875 -409.77875 2.5420779 -9.7565165 5.4629108 11.91984 -409.77875 0 489500 -409.77875 -409.77875 0.94439208 0.57283862 1.2081453 1.0521924 -409.77875 0 489600 -409.77875 -409.77875 0.5971133 0.21665711 1.5419352 0.032747568 -409.77875 0 489700 -409.77875 -409.77875 0.48860337 0.17674028 0.54266976 0.74640006 -409.77875 0 489800 -409.77875 -409.77875 0.0027130047 0.12156153 0.070350738 -0.18377326 -409.77875 0 489900 -409.77875 -409.77875 8.7305714e-06 0.00019435172 9.882333e-05 -0.00026698334 -409.77875 0 490000 -409.77875 -409.77875 6.2890711e-06 1.4239717e-06 3.8270539e-06 1.3616188e-05 -409.77875 0 490100 -409.77875 -409.77875 -4.5019434e-07 8.0307897e-07 -5.455152e-07 -1.6081468e-06 -409.77875 0 490200 -409.77875 -409.77875 -7.0229774e-09 -8.8454459e-09 -1.0801147e-08 -1.4223396e-09 -409.77875 0 490202 -409.77875 -409.77875 2.0242532e-08 1.9648768e-08 2.3769012e-08 1.7309816e-08 -409.77875 0 Loop time of 0.881549 on 1 procs for 834 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.778715917 -409.778752398 -409.778752398 Force two-norm initial, final = 0.0708096 3.07983e-11 Force max component initial, final = 0.0560062 2.03746e-11 Final line search alpha, max atom move = 1 2.03746e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76977 | 0.76977 | 0.76977 | 0.0 | 87.32 Neigh | 0.0065291 | 0.0065291 | 0.0065291 | 0.0 | 0.74 Comm | 0.024406 | 0.024406 | 0.024406 | 0.0 | 2.77 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.02 Modify | 0.00084639 | 0.00084639 | 0.00084639 | 0.0 | 0.10 Other | | 0.07983 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 490202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490202 -409.78761 -409.78761 -58.638931 -35.582467 -12.036892 -128.29743 -409.78761 0 490300 -409.7877 -409.7877 -4.3346482 -2.8312784 -8.0525905 -2.1200755 -409.7877 0 490400 -409.7877 -409.7877 -0.26915193 -0.42539865 -0.65465413 0.27259699 -409.7877 0 490500 -409.7877 -409.7877 -0.82885348 -0.34637827 -1.8232181 -0.31696402 -409.7877 0 490600 -409.7877 -409.7877 -0.645467 -0.76487541 -1.076025 -0.095500581 -409.7877 0 490700 -409.7877 -409.7877 0.0057242974 0.024473576 -0.048531163 0.04123048 -409.7877 0 490800 -409.7877 -409.7877 0.0058746441 0.0034294085 0.0050575108 0.009137013 -409.7877 0 490900 -409.7877 -409.7877 -0.00015613848 0.0010985902 0.00031563644 -0.0018826421 -409.7877 0 491000 -409.7877 -409.7877 -2.1659942e-07 7.5835223e-07 -7.2062994e-07 -6.8752053e-07 -409.7877 0 491100 -409.7877 -409.7877 3.7585481e-08 1.1757643e-07 9.0463797e-10 -5.7246251e-09 -409.7877 0 491200 -409.7877 -409.7877 2.3937248e-09 3.150977e-09 2.3950755e-08 -1.9920558e-08 -409.7877 0 491217 -409.7877 -409.7877 6.9369704e-09 4.6349556e-09 6.5751552e-09 9.6008005e-09 -409.7877 0 Loop time of 1.0569 on 1 procs for 1015 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.787611105 -409.787697452 -409.787697452 Force two-norm initial, final = 0.119993 1.18469e-11 Force max component initial, final = 0.109974 8.22956e-12 Final line search alpha, max atom move = 1 8.22956e-12 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92471 | 0.92471 | 0.92471 | 0.0 | 87.49 Neigh | 0.0041797 | 0.0041797 | 0.0041797 | 0.0 | 0.40 Comm | 0.029395 | 0.029395 | 0.029395 | 0.0 | 2.78 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.02 Modify | 0.0024514 | 0.0024514 | 0.0024514 | 0.0 | 0.23 Other | | 0.09595 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 491217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491217 -409.81001 -409.81001 -88.587185 34.381119 -24.675034 -275.46764 -409.81001 0 491300 -409.81036 -409.81036 0.29681199 -6.9406174 -11.43713 19.268183 -409.81036 0 491400 -409.81036 -409.81036 -1.2413867 -1.2239741 0.72251752 -3.2227035 -409.81036 0 491500 -409.81036 -409.81036 0.049224332 -0.020806833 0.041118911 0.12736092 -409.81036 0 491600 -409.81036 -409.81036 0.0035239426 0.0019663285 0.0014068929 0.0071986063 -409.81036 0 491612 -409.81036 -409.81036 -4.9929955e-05 -0.0010378553 0.00064437292 0.00024369255 -409.81036 0 Loop time of 0.445665 on 1 procs for 395 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.810014972 -409.81036148 -409.81036148 Force two-norm initial, final = 0.249367 1.77229e-06 Force max component initial, final = 0.236113 8.89477e-07 Final line search alpha, max atom move = 1 8.89477e-07 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36542 | 0.36542 | 0.36542 | 0.0 | 81.99 Neigh | 0.026956 | 0.026956 | 0.026956 | 0.0 | 6.05 Comm | 0.013366 | 0.013366 | 0.013366 | 0.0 | 3.00 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 0.09 Other | | 0.03943 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 491612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491612 -409.84445 -409.84445 -113.9079 109.08898 -36.775697 -414.03698 -409.84445 0 491700 -409.84524 -409.84524 0.30181514 1.5231666 7.1625141 -7.7802352 -409.84524 0 491800 -409.84525 -409.84525 -3.5073776 -3.9227951 -1.8510134 -4.7483244 -409.84525 0 491900 -409.84525 -409.84525 0.45709971 -0.53817643 0.58795285 1.3215227 -409.84525 0 492000 -409.84525 -409.84525 0.056204697 0.11022803 0.035837354 0.022548704 -409.84525 0 492100 -409.84525 -409.84525 -0.00060334486 -0.00030149509 -0.00088695052 -0.00062158897 -409.84525 0 492200 -409.84525 -409.84525 -3.5891873e-07 2.1150357e-08 -7.5723083e-07 -3.4067573e-07 -409.84525 0 492300 -409.84525 -409.84525 -9.208714e-09 -2.8180913e-08 -1.523757e-09 2.0785282e-09 -409.84525 0 492396 -409.84525 -409.84525 8.000341e-09 1.2979414e-08 -2.5212549e-10 1.1273734e-08 -409.84525 0 Loop time of 0.829525 on 1 procs for 784 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.844452926 -409.845249801 -409.845249801 Force two-norm initial, final = 0.383791 1.48393e-11 Force max component initial, final = 0.354854 1.11218e-11 Final line search alpha, max atom move = 1 1.11218e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70884 | 0.70884 | 0.70884 | 0.0 | 85.45 Neigh | 0.02231 | 0.02231 | 0.02231 | 0.0 | 2.69 Comm | 0.023608 | 0.023608 | 0.023608 | 0.0 | 2.85 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.0010786 | 0.0010786 | 0.0010786 | 0.0 | 0.13 Other | | 0.07353 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 492396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492396 -409.89029 -409.89029 -149.25224 148.70928 -48.194106 -548.27189 -409.89029 0 492400 -409.89097 -409.89097 -611.84022 -805.57592 -229.49815 -800.44659 -409.89097 0 492500 -409.89169 -409.89169 -2.0767829 1.4154114 4.8815149 -12.527275 -409.89169 0 492600 -409.8917 -409.8917 -0.71630994 -1.4233549 -0.71338247 -0.012192468 -409.8917 0 492700 -409.8917 -409.8917 -0.0061162429 0.0024872295 -0.02666124 0.005825282 -409.8917 0 492719 -409.8917 -409.8917 -0.011451232 -0.025043717 0.0016186681 -0.010928645 -409.8917 0 Loop time of 0.377309 on 1 procs for 323 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.890285161 -409.891697193 -409.891697193 Force two-norm initial, final = 0.509112 3.45814e-05 Force max component initial, final = 0.469843 2.14554e-05 Final line search alpha, max atom move = 1 2.14554e-05 Iterations, force evaluations = 323 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30607 | 0.30607 | 0.30607 | 0.0 | 81.12 Neigh | 0.027042 | 0.027042 | 0.027042 | 0.0 | 7.17 Comm | 0.011386 | 0.011386 | 0.011386 | 0.0 | 3.02 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.03 Modify | 0.0003376 | 0.0003376 | 0.0003376 | 0.0 | 0.09 Other | | 0.03237 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 492719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492719 -409.94646 -409.94646 -177.4575 185.57584 -56.639961 -661.30837 -409.94646 0 492800 -409.94852 -409.94852 0.16609524 7.7761109 -27.500098 20.222273 -409.94852 0 492900 -409.94856 -409.94856 0.043090356 1.1124987 -0.11241399 -0.87081364 -409.94856 0 492983 -409.94856 -409.94856 0.065486506 0.044834682 0.08864478 0.062980056 -409.94856 0 Loop time of 0.336033 on 1 procs for 264 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.946463454 -409.94855643 -409.94855643 Force two-norm initial, final = 0.61557 0.000120197 Force max component initial, final = 0.566621 7.59414e-05 Final line search alpha, max atom move = 1 7.59414e-05 Iterations, force evaluations = 264 528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25269 | 0.25269 | 0.25269 | 0.0 | 75.20 Neigh | 0.045342 | 0.045342 | 0.045342 | 0.0 | 13.49 Comm | 0.011101 | 0.011101 | 0.011101 | 0.0 | 3.30 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.01 Modify | 0.00028443 | 0.00028443 | 0.00028443 | 0.0 | 0.08 Other | | 0.02657 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 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 : 492983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492983 -410.01224 -410.01224 -250.33925 117.50731 -86.133155 -782.3919 -410.01224 0 493000 -410.01488 -410.01488 121.061 34.654124 -4.6140899 333.14296 -410.01488 0 493100 -410.01526 -410.01526 8.9653513 -3.4895788 10.954764 19.430869 -410.01526 0 493200 -410.01526 -410.01526 0.56613084 1.8469175 -0.80958012 0.66105515 -410.01526 0 493300 -410.01526 -410.01526 0.17541733 -0.271891 -0.13814625 0.93628923 -410.01526 0 493400 -410.01526 -410.01526 0.20816245 -0.079727709 0.47632304 0.22789203 -410.01526 0 493500 -410.01526 -410.01526 -9.9729492e-05 0.040280196 0.0029276113 -0.043506996 -410.01526 0 493600 -410.01526 -410.01526 0.008382357 0.010686779 0.006590473 0.0078698192 -410.01526 0 493648 -410.01526 -410.01526 0.0033556785 0.0026577507 0.0038579227 0.0035513621 -410.01526 0 Loop time of 0.756582 on 1 procs for 665 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.012241966 -410.015260649 -410.015260649 Force two-norm initial, final = 0.712885 6.0374e-06 Force max component initial, final = 0.670241 3.30417e-06 Final line search alpha, max atom move = 1 3.30417e-06 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64117 | 0.64117 | 0.64117 | 0.0 | 84.75 Neigh | 0.024987 | 0.024987 | 0.024987 | 0.0 | 3.30 Comm | 0.022689 | 0.022689 | 0.022689 | 0.0 | 3.00 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00070477 | 0.00070477 | 0.00070477 | 0.0 | 0.09 Other | | 0.06689 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 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 : 493648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493648 -410.08674 -410.08674 -251.70828 195.55038 -68.114757 -882.56046 -410.08674 0 493700 -410.09038 -410.09038 -17.647347 25.117657 -48.690006 -29.369692 -410.09038 0 493800 -410.09048 -410.09048 -0.13261481 -4.4163543 5.1996155 -1.1811057 -410.09048 0 493900 -410.09048 -410.09048 0.84395182 1.3349017 -0.04385031 1.2408041 -410.09048 0 494000 -410.09048 -410.09048 0.037698182 0.48758512 -0.23919344 -0.13529713 -410.09048 0 494100 -410.09048 -410.09048 -0.37269038 -0.45128616 -0.37076856 -0.29601643 -410.09048 0 494200 -410.09048 -410.09048 -0.0001916931 0.0043265413 -0.0036845955 -0.0012170251 -410.09048 0 494300 -410.09048 -410.09048 -4.6159124e-07 -5.6120236e-07 1.4789254e-06 -2.3024967e-06 -410.09048 0 494400 -410.09048 -410.09048 -5.5536517e-09 -5.8192799e-09 1.2606793e-08 -2.3448468e-08 -410.09048 0 494500 -410.09048 -410.09048 2.9897226e-09 1.1203355e-08 5.1564582e-09 -7.3906449e-09 -410.09048 0 494534 -410.09048 -410.09048 1.0089578e-09 -9.8242958e-09 5.5048404e-09 7.3463287e-09 -410.09048 0 Loop time of 1.01635 on 1 procs for 886 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.086744216 -410.090480968 -410.090480968 Force two-norm initial, final = 0.808444 1.51676e-11 Force max component initial, final = 0.755855 8.40983e-12 Final line search alpha, max atom move = 1 8.40983e-12 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86155 | 0.86155 | 0.86155 | 0.0 | 84.77 Neigh | 0.036962 | 0.036962 | 0.036962 | 0.0 | 3.64 Comm | 0.028738 | 0.028738 | 0.028738 | 0.0 | 2.83 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.02 Modify | 0.00099301 | 0.00099301 | 0.00099301 | 0.0 | 0.10 Other | | 0.08788 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 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 : 494534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494534 -410.16607 -410.16607 -237.4561 220.73872 -40.366296 -892.74073 -410.16607 0 494600 -410.1698 -410.1698 16.864418 70.927684 12.572594 -32.907022 -410.1698 0 494700 -410.16988 -410.16988 4.4988399 1.9126284 6.5914624 4.9924289 -410.16988 0 494800 -410.16988 -410.16988 1.3934874 1.25108 -0.76292538 3.6923075 -410.16988 0 494900 -410.16988 -410.16988 1.4144674 -0.57972942 3.9338547 0.88927701 -410.16988 0 495000 -410.16988 -410.16988 0.33253603 0.18245529 0.57097569 0.2441771 -410.16988 0 495100 -410.16988 -410.16988 0.016727776 0.029591025 0.00077146977 0.019820834 -410.16988 0 495200 -410.16988 -410.16988 0.0042831135 0.0060996684 0.001315548 0.0054341241 -410.16988 0 495300 -410.16988 -410.16988 7.5810907e-08 7.0811675e-08 8.3152096e-08 7.3468949e-08 -410.16988 0 495400 -410.16988 -410.16988 -3.2953817e-09 -4.6443905e-10 -2.1069707e-08 1.1648001e-08 -410.16988 0 495448 -410.16988 -410.16988 6.4007662e-09 6.6619964e-09 2.5468294e-09 9.9934728e-09 -410.16988 0 Loop time of 0.995539 on 1 procs for 914 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.166071161 -410.169882755 -410.169882755 Force two-norm initial, final = 0.821351 1.1276e-11 Force max component initial, final = 0.764367 8.55811e-12 Final line search alpha, max atom move = 1 8.55811e-12 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84847 | 0.84847 | 0.84847 | 0.0 | 85.23 Neigh | 0.029732 | 0.029732 | 0.029732 | 0.0 | 2.99 Comm | 0.028078 | 0.028078 | 0.028078 | 0.0 | 2.82 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.00097322 | 0.00097322 | 0.00097322 | 0.0 | 0.10 Other | | 0.08813 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 63 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 495448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495448 -410.24439 -410.24439 -197.3808 233.12322 -10.24722 -815.01839 -410.24439 0 495500 -410.2476 -410.2476 -2.7155535 -48.498041 16.966111 23.385269 -410.2476 0 495600 -410.24776 -410.24776 0.35648235 -0.28548432 2.3016955 -0.94676416 -410.24776 0 495700 -410.24776 -410.24776 -0.40985462 -0.36236814 -0.38152163 -0.48567411 -410.24776 0 495800 -410.24776 -410.24776 -0.09940843 -0.91772076 0.6111364 0.0083590695 -410.24776 0 495900 -410.24776 -410.24776 -0.0028288925 -0.0025262459 -0.002024792 -0.0039356397 -410.24776 0 496000 -410.24776 -410.24776 -0.00024151384 1.4253002e-05 -0.00046257422 -0.00027622029 -410.24776 0 496100 -410.24776 -410.24776 -1.2541015e-05 2.7597241e-05 -4.2190368e-05 -2.3029918e-05 -410.24776 0 496200 -410.24776 -410.24776 1.1321016e-05 3.7779317e-06 1.3360265e-05 1.6824852e-05 -410.24776 0 496231 -410.24776 -410.24776 -6.9040401e-08 1.1655383e-07 -2.7029559e-07 -5.337944e-08 -410.24776 0 Loop time of 0.900924 on 1 procs for 783 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 = -410.244393325 -410.247759341 -410.247759341 Force two-norm initial, final = 0.758352 2.68585e-10 Force max component initial, final = 0.697657 2.31338e-10 Final line search alpha, max atom move = 1 2.31338e-10 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74497 | 0.74497 | 0.74497 | 0.0 | 82.69 Neigh | 0.0519 | 0.0519 | 0.0519 | 0.0 | 5.76 Comm | 0.026646 | 0.026646 | 0.026646 | 0.0 | 2.96 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00085688 | 0.00085688 | 0.00085688 | 0.0 | 0.10 Other | | 0.07639 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 112 Dangerous builds = 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 : 496231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496231 -410.31471 -410.31471 -200.29383 162.10846 -40.671709 -722.31823 -410.31471 0 496300 -410.31749 -410.31749 4.902892 6.1919897 -5.9534882 14.470174 -410.31749 0 496400 -410.31753 -410.31753 1.6630287 4.1588228 0.97816694 -0.14790377 -410.31753 0 496500 -410.31753 -410.31753 -0.092013051 -0.15893338 -0.0021725883 -0.11493318 -410.31753 0 496600 -410.31753 -410.31753 0.00034788442 -0.008339747 0.026605806 -0.017222406 -410.31753 0 496700 -410.31753 -410.31753 2.4849606e-07 -9.0647197e-07 2.2141145e-06 -5.6215436e-07 -410.31753 0 496726 -410.31753 -410.31753 1.9313372e-06 1.9272955e-06 2.0032196e-06 1.8634966e-06 -410.31753 0 Loop time of 0.568848 on 1 procs for 495 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 = -410.314707113 -410.317530863 -410.317530863 Force two-norm initial, final = 0.665761 2.87521e-09 Force max component initial, final = 0.61819 1.71419e-09 Final line search alpha, max atom move = 1 1.71419e-09 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46507 | 0.46507 | 0.46507 | 0.0 | 81.76 Neigh | 0.037342 | 0.037342 | 0.037342 | 0.0 | 6.56 Comm | 0.017289 | 0.017289 | 0.017289 | 0.0 | 3.04 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00057101 | 0.00057101 | 0.00057101 | 0.0 | 0.10 Other | | 0.04846 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 496726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496726 -410.37091 -410.37091 -121.19814 132.79442 -5.8310879 -490.55774 -410.37091 0 496800 -410.37242 -410.37242 -10.951391 -35.88197 11.194662 -8.1668648 -410.37242 0 496900 -410.37246 -410.37246 0.31302505 0.17948002 0.26053926 0.49905588 -410.37246 0 497000 -410.37246 -410.37246 -0.39413135 -1.149472 -0.32152519 0.28860315 -410.37246 0 497100 -410.37246 -410.37246 0.035817976 0.049332295 0.10273959 -0.044617956 -410.37246 0 497200 -410.37246 -410.37246 0.014989255 0.02283096 -0.010843962 0.032980766 -410.37246 0 497300 -410.37246 -410.37246 0.0027073577 0.0038981358 0.0021393897 0.0020845475 -410.37246 0 497400 -410.37246 -410.37246 1.775409e-05 -0.00042342713 0.00014334892 0.00033334048 -410.37246 0 497449 -410.37246 -410.37246 -1.8775719e-06 -5.4559434e-06 1.6338612e-06 -1.8106336e-06 -410.37246 0 Loop time of 0.838411 on 1 procs for 723 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 = -410.370912043 -410.372460457 -410.372460457 Force two-norm initial, final = 0.461949 7.34096e-09 Force max component initial, final = 0.419762 4.66725e-09 Final line search alpha, max atom move = 1 4.66725e-09 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69424 | 0.69424 | 0.69424 | 0.0 | 82.80 Neigh | 0.046708 | 0.046708 | 0.046708 | 0.0 | 5.57 Comm | 0.02483 | 0.02483 | 0.02483 | 0.0 | 2.96 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.02 Modify | 0.00073957 | 0.00073957 | 0.00073957 | 0.0 | 0.09 Other | | 0.07176 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 90 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 497449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497449 -410.4064 -410.4064 -58.534131 62.500823 30.12608 -268.2293 -410.4064 0 497500 -410.40692 -410.40692 -19.700632 -58.970448 -3.9937273 3.8622781 -410.40692 0 497600 -410.40693 -410.40693 1.5008045 2.3520842 0.48061356 1.6697158 -410.40693 0 497700 -410.40693 -410.40693 5.3668239 -0.17480916 8.5391026 7.7361783 -410.40693 0 497800 -410.40693 -410.40693 -0.26813241 -0.16612201 -0.32061985 -0.31765536 -410.40693 0 497900 -410.40693 -410.40693 -0.0019016811 0.001968892 -0.0047681628 -0.0029057726 -410.40693 0 498000 -410.40693 -410.40693 -0.0001403835 -0.00019833631 -0.00017099911 -5.1815076e-05 -410.40693 0 498001 -410.40693 -410.40693 3.4400271e-05 -0.00052436818 0.00069816737 -7.0598379e-05 -410.40693 0 Loop time of 0.619424 on 1 procs for 552 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 = -410.406399725 -410.40693296 -410.40693296 Force two-norm initial, final = 0.255 7.54418e-07 Force max component initial, final = 0.229495 5.97307e-07 Final line search alpha, max atom move = 1 5.97307e-07 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52295 | 0.52295 | 0.52295 | 0.0 | 84.42 Neigh | 0.023238 | 0.023238 | 0.023238 | 0.0 | 3.75 Comm | 0.017925 | 0.017925 | 0.017925 | 0.0 | 2.89 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00059152 | 0.00059152 | 0.00059152 | 0.0 | 0.10 Other | | 0.05461 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 498001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498001 -410.41742 -410.41742 -33.368592 -58.498176 60.584771 -102.19237 -410.41742 0 498100 -410.4175 -410.4175 1.4626946 -1.5049429 2.7503164 3.1427103 -410.4175 0 498200 -410.4175 -410.4175 -1.2793178 -2.063322 -0.82963869 -0.94499267 -410.4175 0 498300 -410.4175 -410.4175 -0.72444499 -0.20873486 -0.69297744 -1.2716227 -410.4175 0 498400 -410.4175 -410.4175 -0.020735589 -0.084489411 0.014620494 0.0076621502 -410.4175 0 498500 -410.4175 -410.4175 -0.0054295641 -0.014855512 0.010035776 -0.011468956 -410.4175 0 498600 -410.4175 -410.4175 -5.0903562e-05 -4.1039566e-05 -4.5799279e-05 -6.587184e-05 -410.4175 0 Loop time of 0.628926 on 1 procs for 599 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 = -410.417423839 -410.417504402 -410.417504402 Force two-norm initial, final = 0.118699 1.04131e-07 Force max component initial, final = 0.08743 5.63574e-08 Final line search alpha, max atom move = 1 5.63574e-08 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54645 | 0.54645 | 0.54645 | 0.0 | 86.89 Neigh | 0.0093036 | 0.0093036 | 0.0093036 | 0.0 | 1.48 Comm | 0.017339 | 0.017339 | 0.017339 | 0.0 | 2.76 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.03 Modify | 0.0006237 | 0.0006237 | 0.0006237 | 0.0 | 0.10 Other | | 0.05503 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 498600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498600 -410.40387 -410.40387 -20.41815 -185.64226 41.581214 82.806599 -410.40387 0 498700 -410.40396 -410.40396 1.4565273 1.5322262 0.17731579 2.6600399 -410.40396 0 498800 -410.40396 -410.40396 0.30378405 -0.19574282 -0.84034755 1.9474425 -410.40396 0 498900 -410.40396 -410.40396 0.076535627 -0.21464738 0.86443434 -0.42018008 -410.40396 0 499000 -410.40396 -410.40396 -0.0041675491 -0.034461728 -0.037291994 0.059251075 -410.40396 0 499100 -410.40396 -410.40396 -0.00047441338 0.00068797134 -0.0033870047 0.0012757932 -410.40396 0 499200 -410.40396 -410.40396 -0.00051976191 -0.00037926066 -0.00063161532 -0.00054840974 -410.40396 0 499300 -410.40396 -410.40396 2.1327665e-05 3.2580009e-05 2.2436086e-05 8.9669005e-06 -410.40396 0 499356 -410.40396 -410.40396 2.0879038e-07 4.6119225e-07 5.1069564e-07 -3.4551675e-07 -410.40396 0 Loop time of 0.762435 on 1 procs for 756 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 = -410.403869831 -410.403963401 -410.403963401 Force two-norm initial, final = 0.181497 1.29728e-09 Force max component initial, final = 0.158821 4.36877e-10 Final line search alpha, max atom move = 1 4.36877e-10 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66604 | 0.66604 | 0.66604 | 0.0 | 87.36 Neigh | 0.0073082 | 0.0073082 | 0.0073082 | 0.0 | 0.96 Comm | 0.020925 | 0.020925 | 0.020925 | 0.0 | 2.74 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.02 Modify | 0.00073075 | 0.00073075 | 0.00073075 | 0.0 | 0.10 Other | | 0.0673 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 499356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499356 -410.36886 -410.36886 29.854332 -221.79497 34.73509 276.62288 -410.36886 0 499400 -410.36942 -410.36942 -9.1650252 -11.967541 -7.5467732 -7.9807614 -410.36942 0 499500 -410.36944 -410.36944 -0.69315451 0.27099781 -1.5292461 -0.82121528 -410.36944 0 499600 -410.36944 -410.36944 -0.91111323 0.53873848 -2.0008888 -1.2711894 -410.36944 0 499700 -410.36944 -410.36944 -0.17735252 -0.036459336 -0.018606035 -0.47699219 -410.36944 0 499800 -410.36944 -410.36944 -0.004662232 -0.023149586 0.028847505 -0.019684615 -410.36944 0 499900 -410.36944 -410.36944 -5.649775e-05 0.00092504849 -0.00046686968 -0.00062767206 -410.36944 0 500000 -410.36944 -410.36944 8.5818498e-06 1.6627514e-05 9.6451527e-06 -5.2711716e-07 -410.36944 0 500100 -410.36944 -410.36944 -2.4895334e-07 -2.4858168e-07 -2.4815869e-07 -2.5011966e-07 -410.36944 0 500200 -410.36944 -410.36944 -8.7060045e-09 -1.0974209e-08 -4.6145264e-09 -1.0529278e-08 -410.36944 0 500300 -410.36944 -410.36944 2.1691338e-09 4.7412357e-10 6.5836901e-09 -5.504123e-10 -410.36944 0 500306 -410.36944 -410.36944 3.100201e-09 3.1467758e-09 1.1369525e-09 5.0168747e-09 -410.36944 0 Loop time of 1.01036 on 1 procs for 950 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 = -410.368863817 -410.369438953 -410.369438953 Force two-norm initial, final = 0.320147 5.30718e-12 Force max component initial, final = 0.236655 4.29151e-12 Final line search alpha, max atom move = 1 4.29151e-12 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87583 | 0.87583 | 0.87583 | 0.0 | 86.68 Neigh | 0.015701 | 0.015701 | 0.015701 | 0.0 | 1.55 Comm | 0.027656 | 0.027656 | 0.027656 | 0.0 | 2.74 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00098157 | 0.00098157 | 0.00098157 | 0.0 | 0.10 Other | | 0.09002 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 500306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500306 -410.31752 -410.31752 87.020116 -269.4519 71.878507 458.63374 -410.31752 0 500400 -410.31885 -410.31885 -8.2963114 -1.5699457 -26.934445 3.6154562 -410.31885 0 500500 -410.31886 -410.31886 1.2257791 2.9567265 -0.1864139 0.90702459 -410.31886 0 500600 -410.31886 -410.31886 -0.14784659 -0.40551228 -0.19425795 0.15623045 -410.31886 0 500700 -410.31886 -410.31886 -0.016071831 -0.014337979 -0.081424893 0.047547378 -410.31886 0 500800 -410.31886 -410.31886 -1.9352986e-05 0.0025155746 1.2017819e-05 -0.0025856514 -410.31886 0 500900 -410.31886 -410.31886 0.00015952073 0.00019271062 0.00014087188 0.0001449797 -410.31886 0 501000 -410.31886 -410.31886 1.2704902e-06 1.6557295e-05 2.0953828e-05 -3.3699653e-05 -410.31886 0 501100 -410.31886 -410.31886 1.6128148e-07 1.6912655e-07 -4.1532621e-08 3.5625052e-07 -410.31886 0 501199 -410.31886 -410.31886 -1.449721e-09 -3.4396294e-09 1.39735e-09 -2.3068837e-09 -410.31886 0 Loop time of 0.953821 on 1 procs for 893 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 = -410.317516291 -410.318857236 -410.318857236 Force two-norm initial, final = 0.483374 3.87546e-12 Force max component initial, final = 0.392385 2.94371e-12 Final line search alpha, max atom move = 1 2.94371e-12 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81091 | 0.81091 | 0.81091 | 0.0 | 85.02 Neigh | 0.031807 | 0.031807 | 0.031807 | 0.0 | 3.33 Comm | 0.026928 | 0.026928 | 0.026928 | 0.0 | 2.82 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00090003 | 0.00090003 | 0.00090003 | 0.0 | 0.09 Other | | 0.08309 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 70 Dangerous builds = 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 : 501199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501199 -410.25633 -410.25633 189.39809 -280.91816 159.68945 689.42299 -410.25633 0 501200 -410.25648 -410.25648 -260.37021 -361.60701 -214.96596 -204.53765 -410.25648 0 501300 -410.2586 -410.2586 1.37419 1.1510723 2.7002134 0.27128432 -410.2586 0 501400 -410.25861 -410.25861 6.2707543 6.9353702 5.4980861 6.3788067 -410.25861 0 501500 -410.25861 -410.25861 -0.54680878 -0.64789006 -0.13755161 -0.85498466 -410.25861 0 501600 -410.25861 -410.25861 0.00030005171 9.0749691e-05 0.0013588109 -0.00054940548 -410.25861 0 501700 -410.25861 -410.25861 0.0004403197 0.0003884978 0.00057388157 0.00035857973 -410.25861 0 501800 -410.25861 -410.25861 -4.009485e-06 -1.02396e-05 2.6840147e-06 -4.4728694e-06 -410.25861 0 501865 -410.25861 -410.25861 -4.268587e-08 -2.1381892e-08 -8.6988507e-09 -9.7976868e-08 -410.25861 0 Loop time of 0.717497 on 1 procs for 666 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.256331409 -410.258606953 -410.258606953 Force two-norm initial, final = 0.678813 8.66947e-11 Force max component initial, final = 0.589883 8.38169e-11 Final line search alpha, max atom move = 1 8.38169e-11 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60121 | 0.60121 | 0.60121 | 0.0 | 83.79 Neigh | 0.033271 | 0.033271 | 0.033271 | 0.0 | 4.64 Comm | 0.020886 | 0.020886 | 0.020886 | 0.0 | 2.91 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00067043 | 0.00067043 | 0.00067043 | 0.0 | 0.09 Other | | 0.06133 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 501865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501865 -410.1922 -410.1922 203.15088 -281.89924 159.28223 732.06965 -410.1922 0 501900 -410.19462 -410.19462 1.451478 4.0632248 -11.719659 12.010868 -410.19462 0 502000 -410.19473 -410.19473 -0.66303959 21.144833 2.3405517 -25.474503 -410.19473 0 502100 -410.19473 -410.19473 -0.21566597 -0.69869682 1.1226314 -1.0709325 -410.19473 0 502200 -410.19473 -410.19473 -0.097229798 -0.14474748 0.048327599 -0.19526952 -410.19473 0 502300 -410.19473 -410.19473 1.2714204e-05 0.0001370436 5.5626784e-05 -0.00015452777 -410.19473 0 502400 -410.19473 -410.19473 1.3265889e-08 1.4303825e-08 2.4507127e-08 9.8671307e-10 -410.19473 0 502500 -410.19473 -410.19473 -7.0150154e-09 -1.1751064e-08 6.0211553e-11 -9.3541934e-09 -410.19473 0 502592 -410.19473 -410.19473 -2.9958592e-09 7.7872703e-10 -7.435766e-10 -9.0227279e-09 -410.19473 0 Loop time of 0.818245 on 1 procs for 727 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 = -410.192199568 -410.194729615 -410.194729615 Force two-norm initial, final = 0.714025 8.76477e-12 Force max component initial, final = 0.62647 7.72e-12 Final line search alpha, max atom move = 1 7.72e-12 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69206 | 0.69206 | 0.69206 | 0.0 | 84.58 Neigh | 0.032267 | 0.032267 | 0.032267 | 0.0 | 3.94 Comm | 0.022805 | 0.022805 | 0.022805 | 0.0 | 2.79 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00083685 | 0.00083685 | 0.00083685 | 0.0 | 0.10 Other | | 0.07014 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 63 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 : 502592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502592 -410.13015 -410.13015 200.01747 -262.67277 142.73661 719.98858 -410.13015 0 502600 -410.13188 -410.13188 205.55404 82.68315 226.60695 307.37203 -410.13188 0 502700 -410.13254 -410.13254 3.468117 -6.2438623 -3.2997537 19.947967 -410.13254 0 502800 -410.13254 -410.13254 -0.081956639 0.044648248 -0.020390009 -0.27012815 -410.13254 0 502900 -410.13254 -410.13254 0.044377248 0.050040877 0.048679449 0.034411417 -410.13254 0 503000 -410.13254 -410.13254 -0.00050867954 -0.0022800645 -0.001303026 0.0020570519 -410.13254 0 503100 -410.13254 -410.13254 -5.9304018e-06 -6.4903835e-06 -7.0361873e-06 -4.2646345e-06 -410.13254 0 503200 -410.13254 -410.13254 4.8241218e-09 2.7473669e-09 1.5874918e-09 1.0137507e-08 -410.13254 0 503290 -410.13254 -410.13254 4.7978216e-10 -6.2581665e-10 2.5050782e-09 -4.3991509e-10 -410.13254 0 Loop time of 0.775728 on 1 procs for 698 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 = -410.130149119 -410.132540695 -410.132540695 Force two-norm initial, final = 0.695256 3.10033e-12 Force max component initial, final = 0.616239 2.1443e-12 Final line search alpha, max atom move = 1 2.1443e-12 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65372 | 0.65372 | 0.65372 | 0.0 | 84.27 Neigh | 0.030108 | 0.030108 | 0.030108 | 0.0 | 3.88 Comm | 0.022729 | 0.022729 | 0.022729 | 0.0 | 2.93 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00074005 | 0.00074005 | 0.00074005 | 0.0 | 0.10 Other | | 0.06825 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 503290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503290 -410.07439 -410.07439 201.28769 -188.88967 128.84426 663.90847 -410.07439 0 503300 -410.07602 -410.07602 231.64597 154.85543 336.92671 203.15576 -410.07602 0 503400 -410.07639 -410.07639 -7.8244985 -6.4134334 -20.010581 2.9505186 -410.07639 0 503500 -410.07639 -410.07639 -0.43330444 0.20482002 -1.1743136 -0.33041977 -410.07639 0 503600 -410.07639 -410.07639 0.11831951 0.25569169 -0.23135002 0.33061685 -410.07639 0 503700 -410.07639 -410.07639 0.017085803 0.0097720109 0.016880148 0.024605249 -410.07639 0 503800 -410.07639 -410.07639 -0.00021328101 -7.968274e-05 -0.00030772818 -0.00025243211 -410.07639 0 503900 -410.07639 -410.07639 8.9108672e-08 -6.161707e-06 4.3772686e-06 2.0517644e-06 -410.07639 0 503963 -410.07639 -410.07639 5.4642194e-09 -2.5546978e-08 2.7024595e-09 3.9237177e-08 -410.07639 0 Loop time of 0.757022 on 1 procs for 673 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 = -410.074386321 -410.076389166 -410.076389166 Force two-norm initial, final = 0.626991 1.41586e-10 Force max component initial, final = 0.568342 3.35856e-11 Final line search alpha, max atom move = 1 3.35856e-11 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64283 | 0.64283 | 0.64283 | 0.0 | 84.92 Neigh | 0.024685 | 0.024685 | 0.024685 | 0.0 | 3.26 Comm | 0.021559 | 0.021559 | 0.021559 | 0.0 | 2.85 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00073266 | 0.00073266 | 0.00073266 | 0.0 | 0.10 Other | | 0.06708 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 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 : 503963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503963 -410.02854 -410.02854 171.38545 -152.14047 105.88418 560.41266 -410.02854 0 504000 -410.0299 -410.0299 2.8195573 4.0578541 -0.024659086 4.425477 -410.0299 0 504100 -410.02997 -410.02997 -1.3868737 -0.75296186 -3.4534475 0.045788385 -410.02997 0 504200 -410.02997 -410.02997 0.65485806 0.62369876 0.77564293 0.5652325 -410.02997 0 504300 -410.02997 -410.02997 0.20612934 0.17975114 0.29165476 0.14698211 -410.02997 0 504400 -410.02997 -410.02997 0.14598913 0.28179092 0.18260465 -0.026428176 -410.02997 0 504500 -410.02997 -410.02997 0.015994428 0.019833682 0.018680075 0.0094695283 -410.02997 0 504600 -410.02997 -410.02997 0.0027820701 -0.004710418 0.0030211261 0.010035502 -410.02997 0 504700 -410.02997 -410.02997 8.9538361e-07 9.7182418e-07 1.6145019e-06 9.9824716e-08 -410.02997 0 504800 -410.02997 -410.02997 3.2457477e-09 4.5704151e-09 3.3136373e-09 1.8531907e-09 -410.02997 0 504849 -410.02997 -410.02997 -2.8487138e-09 -3.1460893e-09 -2.0227137e-09 -3.3773383e-09 -410.02997 0 Loop time of 0.983545 on 1 procs for 886 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 = -410.028542538 -410.029967934 -410.029967934 Force two-norm initial, final = 0.526999 4.54371e-12 Force max component initial, final = 0.479831 2.89147e-12 Final line search alpha, max atom move = 1 2.89147e-12 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83106 | 0.83106 | 0.83106 | 0.0 | 84.50 Neigh | 0.037172 | 0.037172 | 0.037172 | 0.0 | 3.78 Comm | 0.028891 | 0.028891 | 0.028891 | 0.0 | 2.94 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.02 Modify | 0.00090647 | 0.00090647 | 0.00090647 | 0.0 | 0.09 Other | | 0.08534 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 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 : 504849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504849 -409.99315 -409.99315 115.31245 -147.48624 72.847477 420.57611 -409.99315 0 504900 -409.99392 -409.99392 -2.6012432 -6.8014279 -3.377773 2.3754711 -409.99392 0 505000 -409.99395 -409.99395 -0.29790376 -3.5596092 -0.54369076 3.2095887 -409.99395 0 505100 -409.99395 -409.99395 -0.44120213 -1.5581471 -1.4141019 1.6486427 -409.99395 0 505200 -409.99395 -409.99395 0.20538171 0.24647877 0.28635999 0.083306363 -409.99395 0 505300 -409.99395 -409.99395 0.0079145315 0.0039564647 -0.049557957 0.069345087 -409.99395 0 505400 -409.99395 -409.99395 0.0020779708 0.0031204336 0.001128714 0.0019847649 -409.99395 0 505411 -409.99395 -409.99395 -0.00017552968 -0.0019264325 0.0010894636 0.0003103799 -409.99395 0 Loop time of 0.618395 on 1 procs for 562 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.99315018 -409.993948241 -409.993948241 Force two-norm initial, final = 0.402381 1.9598e-06 Force max component initial, final = 0.360159 1.65005e-06 Final line search alpha, max atom move = 1 1.65005e-06 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52502 | 0.52502 | 0.52502 | 0.0 | 84.90 Neigh | 0.020367 | 0.020367 | 0.020367 | 0.0 | 3.29 Comm | 0.017613 | 0.017613 | 0.017613 | 0.0 | 2.85 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00058198 | 0.00058198 | 0.00058198 | 0.0 | 0.09 Other | | 0.05467 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 40 Dangerous builds = 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 : 505411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505411 -409.96899 -409.96899 80.647813 -91.572229 49.13268 284.38299 -409.96899 0 505500 -409.96935 -409.96935 1.3307928 1.3944085 1.336265 1.2617049 -409.96935 0 505600 -409.96935 -409.96935 -0.30512299 -0.33565006 -0.35419963 -0.22551927 -409.96935 0 505700 -409.96935 -409.96935 -0.39401057 -0.65430479 -0.27508323 -0.2526437 -409.96935 0 505800 -409.96935 -409.96935 0.15787749 0.20367511 0.18072144 0.089235926 -409.96935 0 505900 -409.96935 -409.96935 -7.4731302e-06 7.833027e-05 1.5960843e-05 -0.0001167105 -409.96935 0 506000 -409.96935 -409.96935 2.0666943e-07 -5.8869803e-07 -6.3341626e-06 7.5428689e-06 -409.96935 0 506100 -409.96935 -409.96935 -1.8455232e-08 1.2900638e-08 -2.8197345e-08 -4.0068989e-08 -409.96935 0 506200 -409.96935 -409.96935 -6.4398626e-09 -3.2342235e-09 -6.0313329e-09 -1.0054031e-08 -409.96935 0 506300 -409.96935 -409.96935 -2.2252261e-09 -7.9594861e-10 1.6062326e-09 -7.4859623e-09 -409.96935 0 506327 -409.96935 -409.96935 -6.2333955e-09 -1.1677024e-08 -7.0719675e-09 4.8804749e-11 -409.96935 0 Loop time of 1.43616 on 1 procs for 916 steps with 116 atoms 74.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.968987304 -409.969353233 -409.969353233 Force two-norm initial, final = 0.269887 1.21758e-11 Force max component initial, final = 0.243557 1.00021e-11 Final line search alpha, max atom move = 1 1.00021e-11 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.204 | 1.204 | 1.204 | 0.0 | 83.84 Neigh | 0.021373 | 0.021373 | 0.021373 | 0.0 | 1.49 Comm | 0.030358 | 0.030358 | 0.030358 | 0.0 | 2.11 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.02 Modify | 0.0010905 | 0.0010905 | 0.0010905 | 0.0 | 0.08 Other | | 0.1791 | | | 12.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 506327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506327 -409.95769 -409.95769 93.228583 70.024063 28.390892 181.27079 -409.95769 0 506400 -409.95783 -409.95783 2.1885767 4.6934936 4.8946279 -3.0223912 -409.95783 0 506500 -409.95783 -409.95783 -1.8333462 -0.50415281 -3.2751616 -1.7207242 -409.95783 0 506600 -409.95783 -409.95783 -0.94779882 -0.96453537 -1.1145916 -0.76426946 -409.95783 0 506700 -409.95783 -409.95783 -0.074278895 0.57511535 -0.16735212 -0.63059991 -409.95783 0 506800 -409.95783 -409.95783 0.04319036 0.022209767 0.052254175 0.055107137 -409.95783 0 506900 -409.95783 -409.95783 -0.002184754 -0.0023168889 -0.0017111397 -0.0025262333 -409.95783 0 507000 -409.95783 -409.95783 8.451814e-06 1.0751162e-05 1.0088174e-05 4.516106e-06 -409.95783 0 507100 -409.95783 -409.95783 -8.9439865e-10 -3.9256422e-08 -2.6446522e-08 6.3019748e-08 -409.95783 0 507195 -409.95783 -409.95783 8.8202468e-09 1.8107564e-08 3.3901128e-09 4.9630638e-09 -409.95783 0 Loop time of 1.00583 on 1 procs for 868 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.957688474 -409.957832995 -409.957832995 Force two-norm initial, final = 0.173884 1.81484e-11 Force max component initial, final = 0.15526 1.55101e-11 Final line search alpha, max atom move = 1 1.55101e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87086 | 0.87086 | 0.87086 | 0.0 | 86.58 Neigh | 0.010757 | 0.010757 | 0.010757 | 0.0 | 1.07 Comm | 0.028518 | 0.028518 | 0.028518 | 0.0 | 2.84 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.0009861 | 0.0009861 | 0.0009861 | 0.0 | 0.10 Other | | 0.09453 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 22 Dangerous builds = 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 : 507195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507195 -409.95969 -409.95969 4.2340213 -19.248075 4.8260388 27.1241 -409.95969 0 507200 -409.9597 -409.9597 -14.412507 -8.6090061 -25.095392 -9.5331239 -409.9597 0 507300 -409.9597 -409.9597 -0.14800681 -0.13422119 0.54530892 -0.85510815 -409.9597 0 507400 -409.9597 -409.9597 0.35984412 0.065660422 0.87810395 0.13576799 -409.9597 0 507500 -409.9597 -409.9597 0.010746906 -0.012326627 -0.32072751 0.36529486 -409.9597 0 507596 -409.9597 -409.9597 0.0077772648 -0.00053805596 0.00073991108 0.023129939 -409.9597 0 Loop time of 0.473011 on 1 procs for 401 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.959688079 -409.959697371 -409.959697371 Force two-norm initial, final = 0.0319109 4.50446e-05 Force max component initial, final = 0.023234 1.98124e-05 Final line search alpha, max atom move = 1 1.98124e-05 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41124 | 0.41124 | 0.41124 | 0.0 | 86.94 Neigh | 0.0032673 | 0.0032673 | 0.0032673 | 0.0 | 0.69 Comm | 0.013216 | 0.013216 | 0.013216 | 0.0 | 2.79 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.02 Modify | 0.00048566 | 0.00048566 | 0.00048566 | 0.0 | 0.10 Other | | 0.04472 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 507596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507596 -409.97522 -409.97522 -38.177291 9.5989917 -20.257891 -103.87297 -409.97522 0 507600 -409.97531 -409.97531 -160.29285 -213.54343 -91.053155 -176.28195 -409.97531 0 507700 -409.97536 -409.97536 2.5706605 3.6244524 3.2261259 0.86140321 -409.97536 0 507800 -409.97536 -409.97536 -0.47386858 -1.7732213 -2.2515609 2.6031765 -409.97536 0 507900 -409.97536 -409.97536 0.60025806 0.32439633 0.37887266 1.0975052 -409.97536 0 508000 -409.97536 -409.97536 0.00029762752 -0.0011740457 0.0036419756 -0.0015750473 -409.97536 0 508100 -409.97536 -409.97536 0.00031385096 0.00014077074 9.5892763e-05 0.00070488938 -409.97536 0 508200 -409.97536 -409.97536 7.923422e-07 -8.0703283e-07 2.5851846e-06 5.9887489e-07 -409.97536 0 508300 -409.97536 -409.97536 4.1911779e-09 2.8899746e-07 -1.7501327e-07 -1.0141066e-07 -409.97536 0 508400 -409.97536 -409.97536 9.4552026e-09 4.7534156e-09 1.3468257e-08 1.0143935e-08 -409.97536 0 508404 -409.97536 -409.97536 2.6857666e-09 3.6978819e-09 -7.26947e-10 5.0863648e-09 -409.97536 0 Loop time of 0.867482 on 1 procs for 808 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.975218486 -409.975358809 -409.975358809 Force two-norm initial, final = 0.103125 5.63297e-12 Force max component initial, final = 0.0889761 4.35691e-12 Final line search alpha, max atom move = 1 4.35691e-12 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75097 | 0.75097 | 0.75097 | 0.0 | 86.57 Neigh | 0.011797 | 0.011797 | 0.011797 | 0.0 | 1.36 Comm | 0.024343 | 0.024343 | 0.024343 | 0.0 | 2.81 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.0008359 | 0.0008359 | 0.0008359 | 0.0 | 0.10 Other | | 0.07935 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 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 : 508404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508404 -410.00277 -410.00277 -91.290424 110.12192 -63.020831 -320.97236 -410.00277 0 508500 -410.00325 -410.00325 -0.96748712 2.5791862 -0.81378443 -4.6678632 -410.00325 0 508600 -410.00326 -410.00326 0.41538132 0.75587204 0.96171837 -0.47144645 -410.00326 0 508700 -410.00326 -410.00326 -0.086449633 -0.080004865 -0.10322702 -0.076117012 -410.00326 0 508800 -410.00326 -410.00326 -5.4434006e-05 -7.5558213e-05 -2.8237795e-05 -5.9506009e-05 -410.00326 0 508900 -410.00326 -410.00326 -7.8816654e-07 -8.7565345e-07 -7.2050775e-07 -7.6833843e-07 -410.00326 0 509000 -410.00326 -410.00326 2.9244239e-08 2.2112896e-08 2.6459032e-08 3.9160789e-08 -410.00326 0 509033 -410.00326 -410.00326 5.0046372e-09 7.5509316e-09 9.6531229e-11 7.3664488e-09 -410.00326 0 Loop time of 0.708069 on 1 procs for 629 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.002774171 -410.003257236 -410.003257236 Force two-norm initial, final = 0.307643 1.09473e-11 Force max component initial, final = 0.27493 6.46668e-12 Final line search alpha, max atom move = 1 6.46668e-12 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6105 | 0.6105 | 0.6105 | 0.0 | 86.22 Neigh | 0.012574 | 0.012574 | 0.012574 | 0.0 | 1.78 Comm | 0.019929 | 0.019929 | 0.019929 | 0.0 | 2.81 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.0006845 | 0.0006845 | 0.0006845 | 0.0 | 0.10 Other | | 0.06425 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 509033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509033 -410.04101 -410.04101 -126.95835 157.06119 -89.835294 -448.10095 -410.04101 0 509100 -410.04195 -410.04195 5.1968221 14.005282 8.5574803 -6.9722962 -410.04195 0 509200 -410.04196 -410.04196 -0.61618883 -0.83487155 -0.095384593 -0.91831035 -410.04196 0 509300 -410.04196 -410.04196 -0.55157524 -1.2574947 -0.16986137 -0.22736969 -410.04196 0 509400 -410.04197 -410.04197 -0.034831026 -0.072814126 -1.3881485 1.3564696 -410.04197 0 509500 -410.04197 -410.04197 0.026051344 0.071952172 -0.004905681 0.011107542 -410.04197 0 509600 -410.04197 -410.04197 0.00072951399 0.00083059781 -3.2512325e-05 0.0013904565 -410.04197 0 509617 -410.04197 -410.04197 -0.0004825183 0.00049139347 0.00031029286 -0.0022492412 -410.04197 0 Loop time of 0.608511 on 1 procs for 584 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 = -410.041005051 -410.041965102 -410.041965102 Force two-norm initial, final = 0.430757 3.62889e-06 Force max component initial, final = 0.383789 1.92658e-06 Final line search alpha, max atom move = 1 1.92658e-06 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51303 | 0.51303 | 0.51303 | 0.0 | 84.31 Neigh | 0.024217 | 0.024217 | 0.024217 | 0.0 | 3.98 Comm | 0.017583 | 0.017583 | 0.017583 | 0.0 | 2.89 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00058222 | 0.00058222 | 0.00058222 | 0.0 | 0.10 Other | | 0.05299 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 50 Dangerous builds = 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 : 509617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509617 -410.089 -410.089 -179.77723 148.60332 -121.40408 -566.53091 -410.089 0 509700 -410.09055 -410.09055 1.3233821 2.065509 13.226342 -11.321704 -410.09055 0 509800 -410.09057 -410.09057 -0.25553259 -1.1248577 0.22580477 0.13245521 -410.09057 0 509900 -410.09057 -410.09057 -0.28643566 -0.35860974 -0.63246053 0.1317633 -410.09057 0 510000 -410.09057 -410.09057 -0.13885527 0.47135813 -0.66200197 -0.22592198 -410.09057 0 510100 -410.09057 -410.09057 -0.0040821036 -0.0042113806 -0.0040626678 -0.0039722624 -410.09057 0 510132 -410.09057 -410.09057 -0.00038296865 -0.0030415258 0.00066163774 0.0012309822 -410.09057 0 Loop time of 0.583663 on 1 procs for 515 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 = -410.088995877 -410.09056844 -410.09056844 Force two-norm initial, final = 0.534337 4.0272e-06 Force max component initial, final = 0.485163 2.60391e-06 Final line search alpha, max atom move = 1 2.60391e-06 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48156 | 0.48156 | 0.48156 | 0.0 | 82.51 Neigh | 0.03438 | 0.03438 | 0.03438 | 0.0 | 5.89 Comm | 0.017179 | 0.017179 | 0.017179 | 0.0 | 2.94 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.02 Modify | 0.00054169 | 0.00054169 | 0.00054169 | 0.0 | 0.09 Other | | 0.04988 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 510132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510132 -410.14573 -410.14573 -188.61635 201.26353 -131.01222 -636.10036 -410.14573 0 510200 -410.14771 -410.14771 22.823016 45.133659 -9.2036174 32.539008 -410.14771 0 510300 -410.14774 -410.14774 0.3569097 -2.8909571 4.4170584 -0.45537218 -410.14774 0 510400 -410.14774 -410.14774 -0.024683565 0.27182214 0.10243998 -0.44831281 -410.14774 0 510500 -410.14774 -410.14774 -0.099422955 -0.10228306 -0.082406474 -0.11357933 -410.14774 0 510600 -410.14774 -410.14774 -0.00070950648 0.0089702075 0.0068100273 -0.017908754 -410.14774 0 510700 -410.14774 -410.14774 -4.5572233e-05 -8.836892e-05 7.3455401e-06 -5.5693318e-05 -410.14774 0 510800 -410.14774 -410.14774 -1.2221639e-07 -8.860233e-08 -1.8917416e-07 -8.8872687e-08 -410.14774 0 510900 -410.14774 -410.14774 1.3731001e-08 1.9294135e-08 -2.67933e-09 2.4578199e-08 -410.14774 0 510916 -410.14774 -410.14774 -4.8358707e-09 2.762889e-09 3.8809452e-09 -2.1151446e-08 -410.14774 0 Loop time of 0.856348 on 1 procs for 784 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 = -410.145730132 -410.147738362 -410.147738362 Force two-norm initial, final = 0.607027 1.93769e-11 Force max component initial, final = 0.544647 1.81126e-11 Final line search alpha, max atom move = 1 1.81126e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72637 | 0.72637 | 0.72637 | 0.0 | 84.82 Neigh | 0.029053 | 0.029053 | 0.029053 | 0.0 | 3.39 Comm | 0.024462 | 0.024462 | 0.024462 | 0.0 | 2.86 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00081944 | 0.00081944 | 0.00081944 | 0.0 | 0.10 Other | | 0.07549 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 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 : 510916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510916 -410.20748 -410.20748 -230.56694 217.10781 -130.16421 -778.6444 -410.20748 0 511000 -410.21013 -410.21013 -4.9845243 5.755527 -7.3438736 -13.365226 -410.21013 0 511100 -410.21017 -410.21017 -0.3018991 1.7425968 -2.8390256 0.1907315 -410.21017 0 511200 -410.21017 -410.21017 -0.063296316 0.84055746 -0.26465003 -0.76579637 -410.21017 0 511300 -410.21017 -410.21017 -0.15555005 0.0021922323 -0.26643114 -0.20241123 -410.21017 0 511400 -410.21017 -410.21017 -0.00015739546 -0.00015561191 -0.00017927846 -0.00013729601 -410.21017 0 511500 -410.21017 -410.21017 9.1878937e-09 4.8366604e-08 4.919712e-09 -2.5722635e-08 -410.21017 0 511542 -410.21017 -410.21017 -1.8299627e-07 -1.8311471e-07 -1.4924374e-07 -2.1663036e-07 -410.21017 0 Loop time of 0.731794 on 1 procs for 626 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 = -410.207476616 -410.210173586 -410.210173586 Force two-norm initial, final = 0.726404 2.82261e-10 Force max component initial, final = 0.666581 1.85482e-10 Final line search alpha, max atom move = 1 1.85482e-10 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59971 | 0.59971 | 0.59971 | 0.0 | 81.95 Neigh | 0.044508 | 0.044508 | 0.044508 | 0.0 | 6.08 Comm | 0.022298 | 0.022298 | 0.022298 | 0.0 | 3.05 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.09 Other | | 0.06448 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 511542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511542 -410.27107 -410.27107 -220.03113 228.16282 -110.95445 -777.30176 -410.27107 0 511600 -410.27375 -410.27375 16.898015 7.8822472 36.333071 6.4787275 -410.27375 0 511700 -410.27382 -410.27382 5.3159116 6.1024774 5.9160748 3.9291827 -410.27382 0 511800 -410.27382 -410.27382 1.2836279 2.203033 1.2054154 0.44243543 -410.27382 0 511900 -410.27382 -410.27382 -0.2175207 -0.11165147 0.1897631 -0.73067375 -410.27382 0 512000 -410.27382 -410.27382 0.082836068 0.099338811 0.061050269 0.088119124 -410.27382 0 512100 -410.27382 -410.27382 0.0046199847 0.010274213 0.00310053 0.00048521122 -410.27382 0 512200 -410.27382 -410.27382 1.5444377e-06 2.0904042e-06 2.1185956e-06 4.2431333e-07 -410.27382 0 512295 -410.27382 -410.27382 -6.5488405e-08 -5.3538965e-08 -7.3365718e-08 -6.9560531e-08 -410.27382 0 Loop time of 0.82407 on 1 procs for 753 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 = -410.271074419 -410.273823143 -410.273823143 Force two-norm initial, final = 0.72541 1.09545e-10 Force max component initial, final = 0.665292 6.27861e-11 Final line search alpha, max atom move = 1 6.27861e-11 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68312 | 0.68312 | 0.68312 | 0.0 | 82.90 Neigh | 0.04288 | 0.04288 | 0.04288 | 0.0 | 5.20 Comm | 0.025693 | 0.025693 | 0.025693 | 0.0 | 3.12 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00080538 | 0.00080538 | 0.00080538 | 0.0 | 0.10 Other | | 0.07142 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 512295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512295 -410.33008 -410.33008 -142.57107 254.18308 -74.55447 -607.34183 -410.33008 0 512300 -410.33138 -410.33138 247.5476 499.36903 310.83497 -67.561216 -410.33138 0 512400 -410.33201 -410.33201 7.3018538 1.6882006 5.4860973 14.731263 -410.33201 0 512500 -410.33202 -410.33202 0.82544835 1.3636596 0.77422373 0.33846177 -410.33202 0 512600 -410.33202 -410.33202 -0.097661962 -0.062732592 -0.26255487 0.032301575 -410.33202 0 512700 -410.33202 -410.33202 3.4293304e-06 -8.5196357e-05 -7.5033126e-05 0.00017051747 -410.33202 0 512800 -410.33202 -410.33202 1.8291728e-08 3.8257798e-08 -1.728444e-09 1.8345831e-08 -410.33202 0 512862 -410.33202 -410.33202 -9.5095668e-09 -1.0206108e-08 -4.0774962e-10 -1.7914843e-08 -410.33202 0 Loop time of 0.643232 on 1 procs for 567 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 = -410.330076256 -410.332019778 -410.332019778 Force two-norm initial, final = 0.590862 1.78453e-11 Force max component initial, final = 0.519716 1.53327e-11 Final line search alpha, max atom move = 1 1.53327e-11 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53028 | 0.53028 | 0.53028 | 0.0 | 82.44 Neigh | 0.037035 | 0.037035 | 0.037035 | 0.0 | 5.76 Comm | 0.019302 | 0.019302 | 0.019302 | 0.0 | 3.00 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00056934 | 0.00056934 | 0.00056934 | 0.0 | 0.09 Other | | 0.05589 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 78 Dangerous builds = 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 : 512862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512862 -410.37685 -410.37685 -100.80189 226.89044 -55.781854 -473.51426 -410.37685 0 512900 -410.37801 -410.37801 60.814585 102.69605 59.274751 20.472955 -410.37801 0 513000 -410.37805 -410.37805 2.4296172 2.0172223 2.0756186 3.1960106 -410.37805 0 513100 -410.37805 -410.37805 0.50680255 0.87841428 -0.21107632 0.85306969 -410.37805 0 513200 -410.37805 -410.37805 -0.097899709 -0.4212325 -0.11389699 0.24143037 -410.37805 0 513300 -410.37805 -410.37805 -0.0045438504 -0.00088594701 -0.024250308 0.011504704 -410.37805 0 513400 -410.37805 -410.37805 -2.375438e-05 -6.1461638e-05 -6.9164365e-05 5.9362863e-05 -410.37805 0 513500 -410.37805 -410.37805 -2.4870129e-06 -3.0270817e-06 -3.7927328e-06 -6.4122431e-07 -410.37805 0 513600 -410.37805 -410.37805 -2.7629241e-08 -1.4366348e-07 3.5587339e-08 2.5188418e-08 -410.37805 0 513700 -410.37805 -410.37805 3.4393513e-09 4.8682489e-09 1.3467848e-09 4.1030203e-09 -410.37805 0 513722 -410.37805 -410.37805 1.1665014e-09 2.3605355e-09 -1.625925e-10 1.3015612e-09 -410.37805 0 Loop time of 0.947264 on 1 procs for 860 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 = -410.376850088 -410.378053003 -410.378053003 Force two-norm initial, final = 0.470551 2.51375e-12 Force max component initial, final = 0.405138 2.01901e-12 Final line search alpha, max atom move = 1 2.01901e-12 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80272 | 0.80272 | 0.80272 | 0.0 | 84.74 Neigh | 0.031599 | 0.031599 | 0.031599 | 0.0 | 3.34 Comm | 0.027428 | 0.027428 | 0.027428 | 0.0 | 2.90 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00099587 | 0.00099587 | 0.00099587 | 0.0 | 0.11 Other | | 0.08435 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 60 Dangerous builds = 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 : 513722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513722 -410.40542 -410.40542 -9.4943769 219.90134 -63.478089 -184.90639 -410.40542 0 513800 -410.4058 -410.4058 -1.7441758 -0.2617986 -4.9943194 0.023590715 -410.4058 0 513900 -410.40581 -410.40581 3.4135495 2.207558 3.1056937 4.9273969 -410.40581 0 514000 -410.40581 -410.40581 -0.0029179086 -0.0068512736 0.00043024631 -0.0023326986 -410.40581 0 514058 -410.40581 -410.40581 0.0005666377 -0.00040849554 0.0004733047 0.0016351039 -410.40581 0 Loop time of 0.488698 on 1 procs for 336 steps with 116 atoms 72.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.40542373 -410.405812332 -410.405812332 Force two-norm initial, final = 0.263113 1.70533e-06 Force max component initial, final = 0.188129 1.39899e-06 Final line search alpha, max atom move = 1 1.39899e-06 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42629 | 0.42629 | 0.42629 | 0.0 | 87.23 Neigh | 0.020307 | 0.020307 | 0.020307 | 0.0 | 4.16 Comm | 0.010688 | 0.010688 | 0.010688 | 0.0 | 2.19 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.01 Modify | 0.00035739 | 0.00035739 | 0.00035739 | 0.0 | 0.07 Other | | 0.031 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 514058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514058 -410.41196 -410.41196 48.09596 168.19869 -44.0685 20.157692 -410.41196 0 514100 -410.41198 -410.41198 0.32995099 1.0449061 -1.4199359 1.3648828 -410.41198 0 514200 -410.41198 -410.41198 -0.55092496 -0.98133365 -0.16515283 -0.50628841 -410.41198 0 514300 -410.41198 -410.41198 -0.0131349 -0.039251645 -0.0058981839 0.0057451304 -410.41198 0 514400 -410.41198 -410.41198 -0.0063226682 0.0061462303 -0.020743884 -0.0043703514 -410.41198 0 514500 -410.41198 -410.41198 3.3328063e-05 -2.1882203e-05 9.4419774e-05 2.7446619e-05 -410.41198 0 514600 -410.41198 -410.41198 2.1034624e-08 1.416759e-08 1.4601173e-09 4.7476164e-08 -410.41198 0 514658 -410.41198 -410.41198 -5.0131024e-09 -2.1786087e-08 1.3700243e-09 5.3767556e-09 -410.41198 0 Loop time of 0.63384 on 1 procs for 600 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.411957181 -410.411976565 -410.411976565 Force two-norm initial, final = 0.150579 1.93383e-11 Force max component initial, final = 0.143894 1.86366e-11 Final line search alpha, max atom move = 1 1.86366e-11 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55352 | 0.55352 | 0.55352 | 0.0 | 87.33 Neigh | 0.0023088 | 0.0023088 | 0.0023088 | 0.0 | 0.36 Comm | 0.017735 | 0.017735 | 0.017735 | 0.0 | 2.80 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00064659 | 0.00064659 | 0.00064659 | 0.0 | 0.10 Other | | 0.0595 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 4 Dangerous builds = 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 : 514658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514658 -410.39446 -410.39446 20.893714 7.2584863 -70.444503 125.86716 -410.39446 0 514700 -410.3946 -410.3946 0.265173 1.2222883 -0.70216153 0.27539223 -410.3946 0 514800 -410.39461 -410.39461 1.1255665 2.2381781 0.25073532 0.88778608 -410.39461 0 514900 -410.39461 -410.39461 0.099332355 0.16265592 0.12420682 0.011134327 -410.39461 0 515000 -410.39461 -410.39461 0.11371507 0.19859749 0.18223076 -0.039683043 -410.39461 0 515100 -410.39461 -410.39461 -0.012557639 -0.042347955 -0.0004851744 0.0051602128 -410.39461 0 515200 -410.39461 -410.39461 0.00012504961 0.00014345386 0.00020220803 2.948695e-05 -410.39461 0 515300 -410.39461 -410.39461 6.8731993e-08 -6.5570676e-06 2.7328274e-06 4.0304361e-06 -410.39461 0 515316 -410.39461 -410.39461 -7.5056641e-06 -1.2489136e-05 -1.7522304e-06 -8.2756263e-06 -410.39461 0 Loop time of 0.707238 on 1 procs for 658 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 = -410.394455009 -410.39460549 -410.39460549 Force two-norm initial, final = 0.134471 1.30646e-08 Force max component initial, final = 0.107683 1.06851e-08 Final line search alpha, max atom move = 1 1.06851e-08 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61228 | 0.61228 | 0.61228 | 0.0 | 86.57 Neigh | 0.0097451 | 0.0097451 | 0.0097451 | 0.0 | 1.38 Comm | 0.019661 | 0.019661 | 0.019661 | 0.0 | 2.78 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00074363 | 0.00074363 | 0.00074363 | 0.0 | 0.11 Other | | 0.06467 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 515316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515316 -410.35305 -410.35305 75.379085 -84.801223 -32.261357 343.19983 -410.35305 0 515400 -410.35392 -410.35392 -18.732284 -0.82106316 -36.7806 -18.595189 -410.35392 0 515500 -410.35393 -410.35393 -2.783272 -1.422129 -2.5525489 -4.3751381 -410.35393 0 515600 -410.35393 -410.35393 -0.46455532 -0.38055628 -0.18405987 -0.82904981 -410.35393 0 515700 -410.35394 -410.35394 -2.207118 -0.084874463 -3.0540738 -3.4824057 -410.35394 0 515800 -410.35394 -410.35394 -0.46447867 -0.074264302 -1.0926185 -0.22655323 -410.35394 0 515900 -410.35394 -410.35394 -0.74855636 -0.66675016 -0.44271288 -1.1362061 -410.35394 0 516000 -410.35394 -410.35394 -0.025866686 -0.015457273 -0.095615899 0.033473116 -410.35394 0 516100 -410.35394 -410.35394 2.1002087e-06 0.00014864221 -0.00016223412 1.9892529e-05 -410.35394 0 516142 -410.35394 -410.35394 -4.2526713e-05 -5.2132236e-05 8.3605194e-06 -8.3808422e-05 -410.35394 0 Loop time of 0.889085 on 1 procs for 826 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 = -410.353050373 -410.353936061 -410.353936061 Force two-norm initial, final = 0.328046 8.53211e-08 Force max component initial, final = 0.293624 7.16943e-08 Final line search alpha, max atom move = 1 7.16943e-08 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75758 | 0.75758 | 0.75758 | 0.0 | 85.21 Neigh | 0.025166 | 0.025166 | 0.025166 | 0.0 | 2.83 Comm | 0.025605 | 0.025605 | 0.025605 | 0.0 | 2.88 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00087261 | 0.00087261 | 0.00087261 | 0.0 | 0.10 Other | | 0.07969 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 Neighbor list builds = 56 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 516142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516142 -410.29203 -410.29203 189.51145 -135.55063 23.448262 680.63671 -410.29203 0 516200 -410.29424 -410.29424 43.648766 62.975139 16.504003 51.467157 -410.29424 0 516300 -410.29428 -410.29428 -1.9149244 2.0074563 -6.0615887 -1.6906408 -410.29428 0 516400 -410.29428 -410.29428 -0.45079528 0.12862623 -1.0117264 -0.46928568 -410.29428 0 516500 -410.29428 -410.29428 -0.013378488 -0.0055732912 0.021428966 -0.055991139 -410.29428 0 516554 -410.29428 -410.29428 -0.0014997257 -0.0094685007 0.0055017776 -0.00053245412 -410.29428 0 Loop time of 0.470527 on 1 procs for 412 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 = -410.292025497 -410.29427753 -410.29427753 Force two-norm initial, final = 0.623948 2.2922e-05 Force max component initial, final = 0.582354 8.1041e-06 Final line search alpha, max atom move = 1 8.1041e-06 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39081 | 0.39081 | 0.39081 | 0.0 | 83.06 Neigh | 0.023299 | 0.023299 | 0.023299 | 0.0 | 4.95 Comm | 0.013722 | 0.013722 | 0.013722 | 0.0 | 2.92 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.02 Modify | 0.0004456 | 0.0004456 | 0.0004456 | 0.0 | 0.09 Other | | 0.04218 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 516554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516554 -410.21854 -410.21854 207.97884 -215.07535 22.020959 816.9909 -410.21854 0 516600 -410.22162 -410.22162 -14.843769 -5.306391 -32.753602 -6.4713153 -410.22162 0 516700 -410.22174 -410.22174 -8.1125887 -2.5647494 -15.637676 -6.1353408 -410.22174 0 516800 -410.22174 -410.22174 -0.011209146 -0.99164836 0.13913956 0.81888137 -410.22174 0 516900 -410.22174 -410.22174 -0.37012209 -0.31041595 -0.59623742 -0.20371291 -410.22174 0 517000 -410.22174 -410.22174 0.010952341 0.042274715 -0.013713964 0.0042962734 -410.22174 0 517100 -410.22174 -410.22174 0.00038709983 0.00046929419 0.003696096 -0.0030040907 -410.22174 0 517200 -410.22174 -410.22174 2.4383376e-06 -2.8834882e-05 -6.6036538e-05 0.00010218643 -410.22174 0 517271 -410.22174 -410.22174 -6.4479311e-06 -6.3865728e-06 -6.1166857e-06 -6.8405348e-06 -410.22174 0 Loop time of 0.782805 on 1 procs for 717 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 = -410.218543359 -410.221743947 -410.221743947 Force two-norm initial, final = 0.757991 9.85482e-09 Force max component initial, final = 0.699127 5.85253e-09 Final line search alpha, max atom move = 1 5.85253e-09 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6534 | 0.6534 | 0.6534 | 0.0 | 83.47 Neigh | 0.037249 | 0.037249 | 0.037249 | 0.0 | 4.76 Comm | 0.022735 | 0.022735 | 0.022735 | 0.0 | 2.90 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00075722 | 0.00075722 | 0.00075722 | 0.0 | 0.10 Other | | 0.06853 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 517271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517271 -410.14002 -410.14002 214.24191 -264.69674 15.956177 891.46628 -410.14002 0 517300 -410.14342 -410.14342 -13.149488 9.8082706 -32.655415 -16.60132 -410.14342 0 517400 -410.14368 -410.14368 -0.14587481 4.7743295 -2.4989927 -2.7129612 -410.14368 0 517500 -410.14368 -410.14368 -2.1798879 -2.2598637 -1.6589261 -2.6208738 -410.14368 0 517600 -410.14368 -410.14368 0.19610281 1.1938385 -0.15008568 -0.45544436 -410.14368 0 517700 -410.14368 -410.14368 0.16841243 0.13303354 0.038673887 0.33352987 -410.14368 0 517800 -410.14368 -410.14368 -0.017162911 -0.00075533455 -0.087906017 0.037172619 -410.14368 0 517900 -410.14368 -410.14368 -0.0016968525 -0.018645145 -0.00059443098 0.014149018 -410.14368 0 518000 -410.14368 -410.14368 -2.2693756e-07 -3.2266642e-07 -8.8542032e-07 5.2727407e-07 -410.14368 0 518100 -410.14368 -410.14368 7.7850038e-09 -7.3601917e-08 9.2876562e-08 4.080366e-09 -410.14368 0 518200 -410.14368 -410.14368 1.1281672e-09 1.8677483e-08 -1.241873e-08 -2.874252e-09 -410.14368 0 518215 -410.14368 -410.14368 -1.6777273e-09 -7.4409213e-09 -3.0924221e-09 5.5001616e-09 -410.14368 0 Loop time of 0.990072 on 1 procs for 944 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 = -410.140021684 -410.143679877 -410.143679877 Force two-norm initial, final = 0.832606 9.05012e-12 Force max component initial, final = 0.763 6.37151e-12 Final line search alpha, max atom move = 1 6.37151e-12 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84305 | 0.84305 | 0.84305 | 0.0 | 85.15 Neigh | 0.030526 | 0.030526 | 0.030526 | 0.0 | 3.08 Comm | 0.02817 | 0.02817 | 0.02817 | 0.0 | 2.85 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.02 Modify | 0.00093579 | 0.00093579 | 0.00093579 | 0.0 | 0.09 Other | | 0.08718 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 518215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518215 -410.10594 -410.10594 138.7571 45.602049 -61.860913 432.53016 -410.10594 0 518300 -410.10679 -410.10679 -6.1474297 -15.57259 4.4459773 -7.3156768 -410.10679 0 518400 -410.10679 -410.10679 -0.5861337 -0.4038475 -0.67195154 -0.68260207 -410.10679 0 518500 -410.10679 -410.10679 -0.0067595283 -0.010376361 -0.0098415648 -6.0658809e-05 -410.10679 0 518600 -410.10679 -410.10679 0.001140744 0.00097762579 0.0013759664 0.0010686397 -410.10679 0 518700 -410.10679 -410.10679 1.7506671e-08 5.7212331e-08 -1.0597413e-07 1.0128181e-07 -410.10679 0 518800 -410.10679 -410.10679 -6.5516872e-09 1.083805e-08 -1.2980277e-08 -1.7512835e-08 -410.10679 0 518820 -410.10679 -410.10679 -2.3290482e-09 -3.7924545e-09 -1.5871316e-09 -1.6075584e-09 -410.10679 0 Loop time of 0.632084 on 1 procs for 605 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 = -410.105941726 -410.106794961 -410.106794961 Force two-norm initial, final = 0.393504 4.51094e-12 Force max component initial, final = 0.370271 3.24697e-12 Final line search alpha, max atom move = 1 3.24697e-12 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54397 | 0.54397 | 0.54397 | 0.0 | 86.06 Neigh | 0.012556 | 0.012556 | 0.012556 | 0.0 | 1.99 Comm | 0.018718 | 0.018718 | 0.018718 | 0.0 | 2.96 Output | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.02 Modify | 0.00061798 | 0.00061798 | 0.00061798 | 0.0 | 0.10 Other | | 0.05611 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 518820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518820 -410.02122 -410.02122 241.19999 -255.88573 14.463621 965.02208 -410.02122 0 518900 -410.0253 -410.0253 -2.8051354 -2.6182562 -4.2980962 -1.4990536 -410.0253 0 519000 -410.02532 -410.02532 -1.131013 -1.4082656 -0.16054093 -1.8242324 -410.02532 0 519100 -410.02533 -410.02533 -1.935317 -1.8532616 -1.9287927 -2.0238966 -410.02533 0 519200 -410.02533 -410.02533 0.18340678 0.15921504 0.19140911 0.19959619 -410.02533 0 519300 -410.02533 -410.02533 0.0025273945 0.008262093 0.012064734 -0.012744643 -410.02533 0 519400 -410.02533 -410.02533 6.4361833e-05 0.00028408144 -0.00020967996 0.00011868402 -410.02533 0 519500 -410.02533 -410.02533 8.4752464e-06 -2.9501147e-05 3.5711132e-05 1.9215754e-05 -410.02533 0 519600 -410.02533 -410.02533 2.2243313e-08 1.2605596e-07 1.2520327e-07 -1.8452929e-07 -410.02533 0 519700 -410.02533 -410.02533 -2.4300835e-08 -4.0774019e-08 -2.6462045e-08 -5.6664416e-09 -410.02533 0 519784 -410.02533 -410.02533 2.5016534e-09 7.4530364e-09 1.6603427e-09 -1.6084188e-09 -410.02533 0 Loop time of 1.01424 on 1 procs for 964 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 = -410.021217529 -410.025325776 -410.025325776 Force two-norm initial, final = 0.893428 6.84043e-12 Force max component initial, final = 0.826219 6.38397e-12 Final line search alpha, max atom move = 1 6.38397e-12 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86794 | 0.86794 | 0.86794 | 0.0 | 85.57 Neigh | 0.025434 | 0.025434 | 0.025434 | 0.0 | 2.51 Comm | 0.02826 | 0.02826 | 0.02826 | 0.0 | 2.79 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.02 Modify | 0.0027289 | 0.0027289 | 0.0027289 | 0.0 | 0.27 Other | | 0.08972 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 519784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519784 -409.94607 -409.94607 274.75212 -180.46095 65.752652 938.96467 -409.94607 0 519800 -409.9493 -409.9493 22.380243 88.438282 17.634045 -38.931597 -409.9493 0 519900 -409.94989 -409.94989 -1.86319 1.7087901 -1.9667223 -5.3316378 -409.94989 0 520000 -409.9499 -409.9499 0.35057793 0.56244513 0.65073805 -0.16144938 -409.9499 0 520100 -409.9499 -409.9499 1.3064503 0.45193849 0.97322601 2.4941865 -409.9499 0 520200 -409.9499 -409.9499 0.0012402638 0.035253026 -0.013174245 -0.018357989 -409.9499 0 520300 -409.9499 -409.9499 4.1153577e-05 -0.0002656159 -8.2147287e-05 0.00047122392 -409.9499 0 520335 -409.9499 -409.9499 -1.2086383e-05 -1.6559326e-06 1.3668742e-05 -4.8271958e-05 -409.9499 0 Loop time of 0.597548 on 1 procs for 551 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.946072245 -409.949898041 -409.949898041 Force two-norm initial, final = 0.857856 4.36787e-08 Force max component initial, final = 0.804089 4.13324e-08 Final line search alpha, max atom move = 1 4.13324e-08 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4999 | 0.4999 | 0.4999 | 0.0 | 83.66 Neigh | 0.027183 | 0.027183 | 0.027183 | 0.0 | 4.55 Comm | 0.018065 | 0.018065 | 0.018065 | 0.0 | 3.02 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00053215 | 0.00053215 | 0.00053215 | 0.0 | 0.09 Other | | 0.05173 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 520335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520335 -409.8811 -409.8811 242.65138 -164.99361 61.89754 831.0502 -409.8811 0 520400 -409.88422 -409.88422 -12.14026 -14.930928 -8.1568301 -13.333021 -409.88422 0 520500 -409.88427 -409.88427 0.10920675 0.73806103 -0.30145737 -0.10898342 -409.88427 0 520600 -409.88427 -409.88427 1.2354215 1.5838929 0.86251063 1.259861 -409.88427 0 520700 -409.88427 -409.88427 0.55686162 0.44435171 0.74550266 0.48073049 -409.88427 0 520800 -409.88427 -409.88427 0.26020407 0.2455503 0.34576788 0.18929404 -409.88427 0 520900 -409.88427 -409.88427 0.11146368 0.31969354 -0.068009737 0.082707237 -409.88427 0 521000 -409.88427 -409.88427 0.10273603 0.0065371081 0.14436124 0.15730974 -409.88427 0 521100 -409.88427 -409.88427 0.010090215 0.0076717464 0.01327575 0.00932315 -409.88427 0 521200 -409.88427 -409.88427 1.1538585e-05 -2.1812023e-05 3.0461617e-06 5.3381615e-05 -409.88427 0 521220 -409.88427 -409.88427 6.4566899e-06 3.9144967e-06 8.5828887e-06 6.8726844e-06 -409.88427 0 Loop time of 0.970116 on 1 procs for 885 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.881103166 -409.884272415 -409.884272415 Force two-norm initial, final = 0.760194 1.16216e-08 Force max component initial, final = 0.711857 7.35355e-09 Final line search alpha, max atom move = 1 7.35355e-09 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8154 | 0.8154 | 0.8154 | 0.0 | 84.05 Neigh | 0.040308 | 0.040308 | 0.040308 | 0.0 | 4.15 Comm | 0.028353 | 0.028353 | 0.028353 | 0.0 | 2.92 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.02 Modify | 0.00098014 | 0.00098014 | 0.00098014 | 0.0 | 0.10 Other | | 0.08488 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 521220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521220 -409.82756 -409.82756 198.92852 -170.0242 51.10331 715.70644 -409.82756 0 521300 -409.82985 -409.82985 12.497087 14.030946 19.396846 4.0634686 -409.82985 0 521400 -409.82986 -409.82986 0.051444107 5.1699427 0.67680618 -5.6924166 -409.82986 0 521500 -409.82987 -409.82987 -0.052687144 -0.69766393 0.51054247 0.029060024 -409.82987 0 521600 -409.82987 -409.82987 0.0015325419 -0.00077020654 0.0029580441 0.0024097881 -409.82987 0 521700 -409.82987 -409.82987 2.1864158e-08 -3.0747531e-06 3.0990812e-06 4.1264327e-08 -409.82987 0 521800 -409.82987 -409.82987 2.1838458e-09 1.8707477e-09 2.1413373e-09 2.5394525e-09 -409.82987 0 521859 -409.82987 -409.82987 9.4339629e-10 6.2080834e-09 7.4315885e-10 -4.1210534e-09 -409.82987 0 Loop time of 0.723916 on 1 procs for 639 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.827559326 -409.829865681 -409.829865681 Force two-norm initial, final = 0.657581 8.00045e-12 Force max component initial, final = 0.613219 5.32107e-12 Final line search alpha, max atom move = 1 5.32107e-12 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6114 | 0.6114 | 0.6114 | 0.0 | 84.46 Neigh | 0.02739 | 0.02739 | 0.02739 | 0.0 | 3.78 Comm | 0.020598 | 0.020598 | 0.020598 | 0.0 | 2.85 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.00070024 | 0.00070024 | 0.00070024 | 0.0 | 0.10 Other | | 0.0637 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 521859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521859 -409.7861 -409.7861 144.61955 -132.02246 34.366958 531.51416 -409.7861 0 521900 -409.78729 -409.78729 34.825549 18.026798 52.647349 33.802498 -409.78729 0 522000 -409.78734 -409.78734 -0.10352375 -0.25114813 0.37210258 -0.43152571 -409.78734 0 522100 -409.78734 -409.78734 -0.29299309 0.10948199 -0.52508229 -0.46337898 -409.78734 0 522200 -409.78734 -409.78734 0.0058214759 0.0230066 0.00415433 -0.0096965022 -409.78734 0 522300 -409.78734 -409.78734 5.8466745e-06 -4.676677e-05 -3.3036747e-05 9.734354e-05 -409.78734 0 522345 -409.78734 -409.78734 -1.1296547e-06 -4.6676378e-06 8.5592953e-09 1.2701145e-06 -409.78734 0 Loop time of 0.519408 on 1 procs for 486 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.786104829 -409.787339789 -409.787339789 Force two-norm initial, final = 0.490518 4.23001e-09 Force max component initial, final = 0.455506 4.00113e-09 Final line search alpha, max atom move = 1 4.00113e-09 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43977 | 0.43977 | 0.43977 | 0.0 | 84.67 Neigh | 0.020102 | 0.020102 | 0.020102 | 0.0 | 3.87 Comm | 0.014883 | 0.014883 | 0.014883 | 0.0 | 2.87 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00046897 | 0.00046897 | 0.00046897 | 0.0 | 0.09 Other | | 0.04409 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 Neighbor list builds = 44 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 522345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522345 -409.75627 -409.75627 106.19024 -86.712903 25.044648 380.23896 -409.75627 0 522400 -409.75688 -409.75688 3.705758 7.1080697 0.84938946 3.1598149 -409.75688 0 522500 -409.75691 -409.75691 -0.16964607 -0.18700058 -0.41330424 0.091366612 -409.75691 0 522600 -409.75691 -409.75691 -0.040505921 0.12019141 -0.0066516872 -0.23505748 -409.75691 0 522700 -409.75691 -409.75691 0.0057700872 0.0057025176 0.0058123561 0.0057953879 -409.75691 0 522717 -409.75691 -409.75691 -5.7708681e-06 0.00016083659 -0.0001617669 -1.6382293e-05 -409.75691 0 Loop time of 0.412463 on 1 procs for 372 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.756271067 -409.756909153 -409.756909153 Force two-norm initial, final = 0.349425 8.42402e-07 Force max component initial, final = 0.325912 1.47234e-07 Final line search alpha, max atom move = 1 1.47234e-07 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33704 | 0.33704 | 0.33704 | 0.0 | 81.71 Neigh | 0.028384 | 0.028384 | 0.028384 | 0.0 | 6.88 Comm | 0.012305 | 0.012305 | 0.012305 | 0.0 | 2.98 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.0003686 | 0.0003686 | 0.0003686 | 0.0 | 0.09 Other | | 0.03429 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 522717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522717 -409.73908 -409.73908 81.569469 2.6940299 13.711726 228.30265 -409.73908 0 522800 -409.73932 -409.73932 5.0819364 0.83287405 7.8989544 6.5139808 -409.73932 0 522900 -409.73932 -409.73932 -1.7236334 -1.5072567 -1.1230215 -2.5406219 -409.73932 0 523000 -409.73932 -409.73932 0.022865995 0.55527436 0.084399746 -0.57107612 -409.73932 0 523100 -409.73932 -409.73932 0.69467722 1.03309 0.33095691 0.7199847 -409.73932 0 523200 -409.73932 -409.73932 -0.0025014244 0.0039849327 -0.010250041 -0.0012391653 -409.73932 0 523300 -409.73932 -409.73932 -0.0009564895 -0.00022692127 -0.0016501754 -0.00099237181 -409.73932 0 523400 -409.73932 -409.73932 -8.5879089e-05 4.4298409e-05 -6.1688156e-05 -0.00024024752 -409.73932 0 523500 -409.73932 -409.73932 9.6710233e-09 5.7948984e-08 3.7862474e-08 -6.6798388e-08 -409.73932 0 523600 -409.73932 -409.73932 -3.0843171e-09 -7.9184795e-09 3.0408961e-09 -4.3753681e-09 -409.73932 0 523604 -409.73932 -409.73932 -2.6701276e-09 -4.6038924e-09 -4.4288776e-09 1.0223871e-09 -409.73932 0 Loop time of 0.94307 on 1 procs for 887 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.739083724 -409.739318086 -409.739318086 Force two-norm initial, final = 0.205043 6.34067e-12 Force max component initial, final = 0.195705 3.94687e-12 Final line search alpha, max atom move = 1 3.94687e-12 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82041 | 0.82041 | 0.82041 | 0.0 | 86.99 Neigh | 0.010841 | 0.010841 | 0.010841 | 0.0 | 1.15 Comm | 0.026109 | 0.026109 | 0.026109 | 0.0 | 2.77 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.02 Modify | 0.00092292 | 0.00092292 | 0.00092292 | 0.0 | 0.10 Other | | 0.08461 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 20 Dangerous builds = 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 : 523604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523604 -409.7355 -409.7355 37.912419 45.980494 2.9663126 64.79045 -409.7355 0 523700 -409.73554 -409.73554 -2.1540987 -0.9916345 -3.742031 -1.7286306 -409.73554 0 523800 -409.73554 -409.73554 -1.5306705 -2.8310669 -0.071860537 -1.689084 -409.73554 0 523900 -409.73554 -409.73554 -0.65648072 -0.71266234 -0.615736 -0.64104381 -409.73554 0 524000 -409.73554 -409.73554 -0.08015442 -0.12384351 0.061896058 -0.17851581 -409.73554 0 524100 -409.73554 -409.73554 -0.11126047 -0.12202137 -0.065674738 -0.1460853 -409.73554 0 524200 -409.73554 -409.73554 -0.12142397 -0.15633423 -0.17056435 -0.037373347 -409.73554 0 524300 -409.73554 -409.73554 -0.050894652 0.028712411 -0.072571 -0.10882537 -409.73554 0 524400 -409.73554 -409.73554 0.0003363 -0.0015226627 0.0017541945 0.00077736823 -409.73554 0 524500 -409.73554 -409.73554 4.9869774e-06 1.8841506e-05 -1.0144527e-05 6.2639529e-06 -409.73554 0 524600 -409.73554 -409.73554 9.7859819e-08 1.4454348e-07 4.2932295e-07 -2.8028697e-07 -409.73554 0 524700 -409.73554 -409.73554 6.7358801e-11 -8.0503999e-09 -1.1719978e-08 1.9972454e-08 -409.73554 0 524800 -409.73554 -409.73554 1.8352159e-08 1.6488225e-08 4.3617836e-08 -5.0495852e-09 -409.73554 0 524892 -409.73554 -409.73554 -5.7657172e-10 5.4691424e-10 -5.2837148e-10 -1.7482579e-09 -409.73554 0 Loop time of 1.47341 on 1 procs for 1288 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.735501505 -409.735537615 -409.735537615 Force two-norm initial, final = 0.0720552 2.12874e-12 Force max component initial, final = 0.055544 1.49878e-12 Final line search alpha, max atom move = 1 1.49878e-12 Iterations, force evaluations = 1288 2576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2956 | 1.2956 | 1.2956 | 0.0 | 87.93 Neigh | 0.0066128 | 0.0066128 | 0.0066128 | 0.0 | 0.45 Comm | 0.051636 | 0.051636 | 0.051636 | 0.0 | 3.50 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.02 Modify | 0.001353 | 0.001353 | 0.001353 | 0.0 | 0.09 Other | | 0.118 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 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 : 524892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524892 -409.74471 -409.74471 -61.880224 -39.369195 -11.090665 -135.18081 -409.74471 0 524900 -409.74477 -409.74477 2.0753866 -7.8087666 18.979376 -4.9444498 -409.74477 0 525000 -409.7448 -409.7448 -2.3461548 -3.6581956 -1.8006776 -1.5795914 -409.7448 0 525100 -409.7448 -409.7448 -0.10891791 -0.33371062 -0.1616295 0.1685864 -409.7448 0 525164 -409.7448 -409.7448 0.00089537244 0.0010788274 -0.025094725 0.026702015 -409.7448 0 Loop time of 0.440534 on 1 procs for 272 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.744706675 -409.744801175 -409.744801175 Force two-norm initial, final = 0.126681 3.88924e-05 Force max component initial, final = 0.115893 2.28918e-05 Final line search alpha, max atom move = 1 2.28918e-05 Iterations, force evaluations = 272 544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37689 | 0.37689 | 0.37689 | 0.0 | 85.55 Neigh | 0.0258 | 0.0258 | 0.0258 | 0.0 | 5.86 Comm | 0.0084867 | 0.0084867 | 0.0084867 | 0.0 | 1.93 Output | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.01 Modify | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.06 Other | | 0.02902 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 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 : 525164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525164 -409.76748 -409.76748 -90.407717 33.791906 -21.010108 -284.00495 -409.76748 0 525200 -409.76782 -409.76782 -23.316407 29.170036 -18.267206 -80.852051 -409.76782 0 525300 -409.76785 -409.76785 0.046085973 -0.019511312 0.54901052 -0.39124129 -409.76785 0 525400 -409.76785 -409.76785 -0.1323643 -0.04015962 0.20142903 -0.5583623 -409.76785 0 525500 -409.76785 -409.76785 0.0057208393 0.038450442 0.06718349 -0.088471414 -409.76785 0 525600 -409.76785 -409.76785 0.022914001 0.080175491 -0.028266247 0.01683276 -409.76785 0 525700 -409.76785 -409.76785 -0.0004310624 -0.00094071535 5.6234581e-05 -0.00040870644 -409.76785 0 525785 -409.76785 -409.76785 -6.5804985e-08 -3.069999e-07 3.4227757e-07 -2.3269262e-07 -409.76785 0 Loop time of 0.736836 on 1 procs for 621 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.767479731 -409.767847912 -409.767847912 Force two-norm initial, final = 0.256571 5.96401e-10 Force max component initial, final = 0.243468 2.93397e-10 Final line search alpha, max atom move = 1 2.93397e-10 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62955 | 0.62955 | 0.62955 | 0.0 | 85.44 Neigh | 0.018952 | 0.018952 | 0.018952 | 0.0 | 2.57 Comm | 0.020791 | 0.020791 | 0.020791 | 0.0 | 2.82 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.0006969 | 0.0006969 | 0.0006969 | 0.0 | 0.09 Other | | 0.06672 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 34 Dangerous builds = 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 : 525785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525785 -409.80245 -409.80245 -115.59721 105.87007 -30.049656 -422.61203 -409.80245 0 525800 -409.80316 -409.80316 -72.219337 28.594595 -121.87429 -123.37831 -409.80316 0 525900 -409.80327 -409.80327 -1.3220014 -2.0448874 -2.7933987 0.8722819 -409.80327 0 526000 -409.80327 -409.80327 0.7261059 1.0780431 0.37062747 0.72964716 -409.80327 0 526100 -409.80327 -409.80327 -0.015957239 0.0043079464 -0.025484479 -0.026695183 -409.80327 0 526200 -409.80327 -409.80327 -6.1609648e-05 -6.0262319e-05 -5.8934603e-05 -6.5632022e-05 -409.80327 0 526214 -409.80327 -409.80327 -1.864783e-08 8.1884234e-07 -8.5317382e-07 -2.1612012e-08 -409.80327 0 Loop time of 0.518578 on 1 procs for 429 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -409.80244896 -409.803274131 -409.803274131 Force two-norm initial, final = 0.390046 2.40933e-09 Force max component initial, final = 0.362257 7.31252e-10 Final line search alpha, max atom move = 0.5 3.65626e-10 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43685 | 0.43685 | 0.43685 | 0.0 | 84.24 Neigh | 0.017536 | 0.017536 | 0.017536 | 0.0 | 3.38 Comm | 0.018881 | 0.018881 | 0.018881 | 0.0 | 3.64 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00052142 | 0.00052142 | 0.00052142 | 0.0 | 0.10 Other | | 0.04468 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 36 Dangerous builds = 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 : 526214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526214 -409.84902 -409.84902 -151.53817 143.23909 -37.743914 -560.10969 -409.84902 0 526300 -409.85048 -409.85048 16.99469 13.99741 13.954868 23.031792 -409.85048 0 526400 -409.8505 -409.8505 -1.2463055 -1.9673282 -1.4528869 -0.31870136 -409.8505 0 526500 -409.8505 -409.8505 -0.56954588 0.043744652 -0.85732059 -0.89506169 -409.8505 0 526600 -409.8505 -409.8505 -0.023833087 -0.20042831 0.18623526 -0.057306211 -409.8505 0 526700 -409.8505 -409.8505 -0.12253661 -0.39877163 -0.10093312 0.13209493 -409.8505 0 526800 -409.8505 -409.8505 -0.010192002 -0.042181223 0.08535168 -0.073746463 -409.8505 0 526900 -409.8505 -409.8505 -0.081843387 -0.086866957 -0.034864892 -0.12379831 -409.8505 0 527000 -409.8505 -409.8505 5.2193057e-05 6.0651054e-05 4.4471801e-05 5.1456315e-05 -409.8505 0 527100 -409.8505 -409.8505 6.4719922e-07 4.6523066e-07 8.5354679e-07 6.2282022e-07 -409.8505 0 527200 -409.8505 -409.8505 -3.1377341e-08 -5.7705202e-08 -7.8729352e-09 -2.8553884e-08 -409.8505 0 527300 -409.8505 -409.8505 -2.2623315e-09 1.6513934e-09 -1.6411706e-09 -6.7972173e-09 -409.8505 0 527349 -409.8505 -409.8505 2.5579683e-09 3.6267408e-09 1.5446909e-09 2.5024733e-09 -409.8505 0 Loop time of 1.46056 on 1 procs for 1135 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.849024528 -409.850497058 -409.850497058 Force two-norm initial, final = 0.517442 4.16374e-12 Force max component initial, final = 0.480057 3.10753e-12 Final line search alpha, max atom move = 1 3.10753e-12 Iterations, force evaluations = 1135 2270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.247 | 1.247 | 1.247 | 0.0 | 85.38 Neigh | 0.048867 | 0.048867 | 0.048867 | 0.0 | 3.35 Comm | 0.039098 | 0.039098 | 0.039098 | 0.0 | 2.68 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.02 Modify | 0.0013795 | 0.0013795 | 0.0013795 | 0.0 | 0.09 Other | | 0.124 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 527349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527349 -409.90635 -409.90635 -183.87411 173.3721 -43.30521 -681.68923 -409.90635 0 527400 -409.90847 -409.90847 -36.216998 -27.008645 -72.609399 -9.0329499 -409.90847 0 527500 -409.90857 -409.90857 3.6047691 4.6063013 4.6375009 1.570505 -409.90857 0 527600 -409.90857 -409.90857 -0.012184225 0.29694646 -0.52967486 0.19617573 -409.90857 0 527700 -409.90857 -409.90857 0.097801478 0.064093079 0.37143286 -0.1421215 -409.90857 0 527800 -409.90857 -409.90857 0.064192385 0.062334013 0.014924122 0.11531902 -409.90857 0 527900 -409.90857 -409.90857 0.042618835 0.060864823 0.035271555 0.031720129 -409.90857 0 528000 -409.90857 -409.90857 0.0094467622 0.022752781 0.0013365241 0.0042509818 -409.90857 0 528100 -409.90857 -409.90857 1.7120533e-06 4.5400046e-06 6.5217995e-07 -5.6024725e-08 -409.90857 0 528124 -409.90857 -409.90857 2.8395253e-09 6.4869099e-07 9.30466e-07 -1.5706384e-06 -409.90857 0 Loop time of 0.904153 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 = -409.906351471 -409.908566244 -409.908566244 Force two-norm initial, final = 0.629629 4.63728e-09 Force max component initial, final = 0.584164 1.34608e-09 Final line search alpha, max atom move = 1 1.34608e-09 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77475 | 0.77475 | 0.77475 | 0.0 | 85.69 Neigh | 0.02081 | 0.02081 | 0.02081 | 0.0 | 2.30 Comm | 0.025533 | 0.025533 | 0.025533 | 0.0 | 2.82 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00086474 | 0.00086474 | 0.00086474 | 0.0 | 0.10 Other | | 0.08205 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 528124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528124 -409.97336 -409.97336 -233.10179 152.29887 -59.415771 -792.18846 -409.97336 0 528200 -409.97643 -409.97643 17.492382 1.6486649 13.008783 37.819697 -409.97643 0 528300 -409.97645 -409.97645 2.4796976 2.0945329 3.3016544 2.0429054 -409.97645 0 528400 -409.97646 -409.97646 2.5838366 2.2114282 2.6736327 2.866449 -409.97646 0 528500 -409.97646 -409.97646 -2.6679588 -3.9527064 -2.8514315 -1.1997384 -409.97646 0 528600 -409.97646 -409.97646 -0.27046231 0.35052123 -0.36556832 -0.79633982 -409.97646 0 528700 -409.97646 -409.97646 -0.046792682 -0.0079694888 -0.11930779 -0.013100769 -409.97646 0 528782 -409.97646 -409.97646 -0.038867238 -0.12085613 0.058410151 -0.05415574 -409.97646 0 Loop time of 0.784424 on 1 procs for 658 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.973356109 -409.976457318 -409.976457318 Force two-norm initial, final = 0.723917 0.000131393 Force max component initial, final = 0.678722 0.000103504 Final line search alpha, max atom move = 1 0.000103504 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66209 | 0.66209 | 0.66209 | 0.0 | 84.40 Neigh | 0.028332 | 0.028332 | 0.028332 | 0.0 | 3.61 Comm | 0.022726 | 0.022726 | 0.022726 | 0.0 | 2.90 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.02 Modify | 0.00076127 | 0.00076127 | 0.00076127 | 0.0 | 0.10 Other | | 0.07039 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 60 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 528782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528782 -410.05014 -410.05014 -260.72646 175.24505 -31.62178 -925.80266 -410.05014 0 528800 -410.05358 -410.05358 -15.738257 -16.35995 -12.842691 -18.01213 -410.05358 0 528900 -410.05415 -410.05415 -1.713402 -5.4537186 -0.86190807 1.1754208 -410.05415 0 529000 -410.05415 -410.05415 1.7660969 1.0327858 3.3012488 0.96425611 -410.05415 0 529100 -410.05415 -410.05415 0.32758247 0.086671885 0.24905863 0.6470169 -410.05415 0 529200 -410.05415 -410.05415 0.36738517 -0.4332399 0.88161153 0.65378389 -410.05415 0 529300 -410.05415 -410.05415 0.011554436 0.013372412 0.020693169 0.0005977278 -410.05415 0 529400 -410.05415 -410.05415 0.0029442692 0.00019525971 0.00258153 0.0060560178 -410.05415 0 529485 -410.05415 -410.05415 -0.0017728534 -0.00093075716 -0.00020913122 -0.0041786719 -410.05415 0 Loop time of 0.840179 on 1 procs for 703 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.05013939 -410.054149957 -410.054149957 Force two-norm initial, final = 0.84013 4.75323e-06 Force max component initial, final = 0.792995 3.57982e-06 Final line search alpha, max atom move = 1 3.57982e-06 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69968 | 0.69968 | 0.69968 | 0.0 | 83.28 Neigh | 0.039802 | 0.039802 | 0.039802 | 0.0 | 4.74 Comm | 0.024737 | 0.024737 | 0.024737 | 0.0 | 2.94 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00087571 | 0.00087571 | 0.00087571 | 0.0 | 0.10 Other | | 0.07495 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 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 : 529485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529485 -410.13376 -410.13376 -231.76194 228.57344 12.180677 -936.03993 -410.13376 0 529500 -410.13719 -410.13719 -107.90225 -104.33702 -128.86237 -90.507359 -410.13719 0 529600 -410.13786 -410.13786 6.0679305 4.9686842 9.7559772 3.4791301 -410.13786 0 529700 -410.13786 -410.13786 -0.15779359 -0.54458387 -0.35706974 0.42827283 -410.13786 0 529800 -410.13786 -410.13786 1.8083811 2.0678485 1.6821614 1.6751335 -410.13786 0 529900 -410.13786 -410.13786 -0.038892813 0.052571072 -0.051785028 -0.11746448 -410.13786 0 530000 -410.13786 -410.13786 -7.4004922e-05 -0.00024546234 -0.00053539245 0.00055884002 -410.13786 0 530100 -410.13786 -410.13786 -9.5176956e-07 -2.5757304e-06 -6.4488087e-06 6.1692304e-06 -410.13786 0 530200 -410.13786 -410.13786 -1.5126526e-08 -1.5861761e-08 -1.5306176e-08 -1.4211639e-08 -410.13786 0 530300 -410.13786 -410.13786 -9.5655926e-11 6.9499126e-10 1.2328058e-11 -9.9428709e-10 -410.13786 0 530357 -410.13786 -410.13786 -2.4781552e-09 7.618189e-10 -3.3283407e-09 -4.8679438e-09 -410.13786 0 Loop time of 1.06777 on 1 procs for 872 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.133760391 -410.137863792 -410.137863792 Force two-norm initial, final = 0.858827 5.22914e-12 Force max component initial, final = 0.801531 4.16936e-12 Final line search alpha, max atom move = 1 4.16936e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89572 | 0.89572 | 0.89572 | 0.0 | 83.89 Neigh | 0.043001 | 0.043001 | 0.043001 | 0.0 | 4.03 Comm | 0.031539 | 0.031539 | 0.031539 | 0.0 | 2.95 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00099659 | 0.00099659 | 0.00099659 | 0.0 | 0.09 Other | | 0.09632 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 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 : 530357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530357 -410.21735 -410.21735 -247.70539 182.42764 -32.920633 -892.62318 -410.21735 0 530400 -410.22114 -410.22114 10.261282 17.316199 8.446517 5.0211313 -410.22114 0 530500 -410.22135 -410.22135 11.645843 9.1269421 10.332128 15.47846 -410.22135 0 530600 -410.22135 -410.22135 -0.64748557 -0.47563897 -0.40908734 -1.0577304 -410.22135 0 530700 -410.22135 -410.22135 -0.26935328 -0.19552336 -0.35029108 -0.26224541 -410.22135 0 530800 -410.22135 -410.22135 -8.5722368e-06 0.0009909568 -0.0020563753 0.0010397018 -410.22135 0 530866 -410.22135 -410.22135 -2.536292e-07 1.624364e-06 -1.6394755e-05 1.4009504e-05 -410.22135 0 Loop time of 0.622113 on 1 procs for 509 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 = -410.21734873 -410.221350127 -410.221350127 Force two-norm initial, final = 0.816591 1.9329e-08 Force max component initial, final = 0.764175 1.40329e-08 Final line search alpha, max atom move = 1 1.40329e-08 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50829 | 0.50829 | 0.50829 | 0.0 | 81.70 Neigh | 0.032958 | 0.032958 | 0.032958 | 0.0 | 5.30 Comm | 0.027778 | 0.027778 | 0.027778 | 0.0 | 4.47 Output | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.02 Modify | 0.00056839 | 0.00056839 | 0.00056839 | 0.0 | 0.09 Other | | 0.05241 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 530866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530866 -410.29476 -410.29476 -213.53969 156.3913 -10.650344 -786.36004 -410.29476 0 530900 -410.29795 -410.29795 -77.789517 -63.951776 -105.51743 -63.899348 -410.29795 0 531000 -410.29816 -410.29816 2.753663 -0.73407141 7.1745339 1.8205265 -410.29816 0 531100 -410.29817 -410.29817 1.9474928 1.859071 2.5302206 1.4531869 -410.29817 0 531200 -410.29817 -410.29817 -0.14572399 0.20315628 -0.25463446 -0.38569377 -410.29817 0 531300 -410.29817 -410.29817 0.0036862533 0.010583949 0.014121688 -0.013646877 -410.29817 0 531400 -410.29817 -410.29817 -0.0011052837 -0.0013646928 -0.0022179023 0.00026674388 -410.29817 0 531500 -410.29817 -410.29817 5.8539315e-05 9.2379416e-06 5.2223151e-05 0.00011415685 -410.29817 0 531600 -410.29817 -410.29817 1.743079e-06 2.5611786e-06 1.6799573e-06 9.8810099e-07 -410.29817 0 531700 -410.29817 -410.29817 -1.1684229e-08 1.7544167e-09 -1.2069568e-08 -2.4737537e-08 -410.29817 0 531800 -410.29817 -410.29817 -3.2555308e-09 -2.2196293e-09 -7.024093e-09 -5.2287006e-10 -410.29817 0 531828 -410.29817 -410.29817 -3.2376347e-09 -2.0802314e-09 -2.7400039e-09 -4.8926689e-09 -410.29817 0 Loop time of 1.13016 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 = -410.294762451 -410.298165489 -410.298165489 Force two-norm initial, final = 0.720743 5.27713e-12 Force max component initial, final = 0.673046 4.18848e-12 Final line search alpha, max atom move = 1 4.18848e-12 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96993 | 0.96993 | 0.96993 | 0.0 | 85.82 Neigh | 0.02332 | 0.02332 | 0.02332 | 0.0 | 2.06 Comm | 0.031701 | 0.031701 | 0.031701 | 0.0 | 2.81 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.02 Modify | 0.0010567 | 0.0010567 | 0.0010567 | 0.0 | 0.09 Other | | 0.1039 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 531828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531828 -410.35977 -410.35977 -146.13233 124.5006 19.733155 -582.63075 -410.35977 0 531900 -410.3618 -410.3618 -1.7405123 5.585646 -5.1836026 -5.6235804 -410.3618 0 532000 -410.36184 -410.36184 -1.4046586 1.2844944 -4.849742 -0.6487282 -410.36184 0 532100 -410.36184 -410.36184 -1.1215731 -1.7335496 -1.1778703 -0.4532994 -410.36184 0 532200 -410.36184 -410.36184 -0.053373565 -0.083276329 -0.097781168 0.020936803 -410.36184 0 532300 -410.36184 -410.36184 0.35302354 0.24867281 0.400856 0.40954181 -410.36184 0 532400 -410.36184 -410.36184 -0.029219475 0.030476225 -0.1498661 0.03173145 -410.36184 0 532500 -410.36184 -410.36184 -0.0039860664 0.0049588658 -0.004809798 -0.012107267 -410.36184 0 532600 -410.36184 -410.36184 0.00043443229 0.00020689407 0.00055304021 0.00054336259 -410.36184 0 532700 -410.36184 -410.36184 2.3334457e-06 -1.0418288e-05 -1.8929387e-05 3.6348012e-05 -410.36184 0 532800 -410.36184 -410.36184 6.6808348e-10 5.1062983e-08 3.8692795e-09 -5.2928012e-08 -410.36184 0 532900 -410.36184 -410.36184 -9.8333995e-09 -2.6983654e-08 -1.9249363e-09 -5.9160781e-10 -410.36184 0 532939 -410.36184 -410.36184 1.3711062e-08 1.1085389e-08 2.5523665e-08 4.5241318e-09 -410.36184 0 Loop time of 1.31364 on 1 procs for 1111 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.359765081 -410.36183878 -410.36183878 Force two-norm initial, final = 0.540797 2.44018e-11 Force max component initial, final = 0.498573 2.18387e-11 Final line search alpha, max atom move = 1 2.18387e-11 Iterations, force evaluations = 1111 2222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1298 | 1.1298 | 1.1298 | 0.0 | 86.00 Neigh | 0.024989 | 0.024989 | 0.024989 | 0.0 | 1.90 Comm | 0.036872 | 0.036872 | 0.036872 | 0.0 | 2.81 Output | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.02 Modify | 0.001317 | 0.001317 | 0.001317 | 0.0 | 0.10 Other | | 0.1204 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 532939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532939 -410.40549 -410.40549 -98.258432 51.999891 35.771273 -382.54646 -410.40549 0 533000 -410.40646 -410.40646 27.182752 36.587244 38.480223 6.4807909 -410.40646 0 533100 -410.40649 -410.40649 -0.19210552 0.2823277 -0.30171133 -0.55693294 -410.40649 0 533200 -410.40649 -410.40649 -0.36273395 -0.30234505 -0.029711762 -0.75614505 -410.40649 0 533300 -410.40649 -410.40649 7.7730707e-06 -0.00070981641 -0.00064800295 0.0013811386 -410.40649 0 533400 -410.40649 -410.40649 -4.870989e-06 -4.6615799e-06 -4.5752383e-06 -5.3761487e-06 -410.40649 0 533500 -410.40649 -410.40649 6.5309262e-09 4.2695665e-09 1.0111419e-08 5.2117932e-09 -410.40649 0 533543 -410.40649 -410.40649 9.3328858e-09 6.9793963e-09 1.0311757e-08 1.0707505e-08 -410.40649 0 Loop time of 0.738264 on 1 procs for 604 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.405489796 -410.406487279 -410.406487279 Force two-norm initial, final = 0.354297 1.43158e-11 Force max component initial, final = 0.327313 9.1625e-12 Final line search alpha, max atom move = 1 9.1625e-12 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61703 | 0.61703 | 0.61703 | 0.0 | 83.58 Neigh | 0.03214 | 0.03214 | 0.03214 | 0.0 | 4.35 Comm | 0.021654 | 0.021654 | 0.021654 | 0.0 | 2.93 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00070763 | 0.00070763 | 0.00070763 | 0.0 | 0.10 Other | | 0.06662 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 533543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533543 -410.42832 -410.42832 -109.78914 -94.648458 -1.9357297 -232.78322 -410.42832 0 533600 -410.42864 -410.42864 -7.5547878 0.030310448 -5.6984991 -16.996175 -410.42864 0 533700 -410.42865 -410.42865 0.74316801 0.5463383 0.67211849 1.0110472 -410.42865 0 533800 -410.42865 -410.42865 -0.35017319 -0.43711388 -0.16281273 -0.45059296 -410.42865 0 533900 -410.42865 -410.42865 -0.044842765 -0.083606207 -0.066962942 0.016040855 -410.42865 0 534000 -410.42865 -410.42865 -0.0012783975 -0.0042465278 0.0026336763 -0.0022223408 -410.42865 0 534100 -410.42865 -410.42865 -6.8173903e-06 -0.00019145221 4.1068753e-05 0.00012993129 -410.42865 0 534200 -410.42865 -410.42865 -2.0558359e-06 -7.8724426e-06 9.1872719e-07 7.8620773e-07 -410.42865 0 534300 -410.42865 -410.42865 1.2322399e-09 -3.281741e-09 1.4293025e-08 -7.3145644e-09 -410.42865 0 534400 -410.42865 -410.42865 2.4272148e-09 2.2812557e-09 5.0188177e-09 -1.842908e-11 -410.42865 0 534417 -410.42865 -410.42865 -2.6917299e-09 -4.9290043e-09 1.3156392e-09 -4.4618247e-09 -410.42865 0 Loop time of 1.03368 on 1 procs for 874 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.428323864 -410.428654167 -410.428654167 Force two-norm initial, final = 0.22674 5.9165e-12 Force max component initial, final = 0.199152 4.21658e-12 Final line search alpha, max atom move = 1 4.21658e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88805 | 0.88805 | 0.88805 | 0.0 | 85.91 Neigh | 0.021243 | 0.021243 | 0.021243 | 0.0 | 2.06 Comm | 0.029042 | 0.029042 | 0.029042 | 0.0 | 2.81 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.0010219 | 0.0010219 | 0.0010219 | 0.0 | 0.10 Other | | 0.09414 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 40 Dangerous builds = 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 : 534417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534417 -410.42651 -410.42651 -1.1178302 -159.4392 120.02366 36.062053 -410.42651 0 534500 -410.42656 -410.42656 0.17427702 -0.23023438 -0.047589129 0.80065456 -410.42656 0 534600 -410.42656 -410.42656 -0.2941825 -0.272489 -0.34301305 -0.26704545 -410.42656 0 534700 -410.42656 -410.42656 -0.10803022 -0.16590159 -0.099030023 -0.059159038 -410.42656 0 534800 -410.42656 -410.42656 -0.0065670113 0.0028576625 0.0039784163 -0.026537113 -410.42656 0 534900 -410.42656 -410.42656 -0.00034224733 -0.0010580462 0.00077826267 -0.00074695846 -410.42656 0 535000 -410.42656 -410.42656 1.7908819e-05 0.00014124187 4.535215e-05 -0.00013286757 -410.42656 0 535100 -410.42656 -410.42656 9.0143561e-07 1.1837669e-06 9.5885351e-07 5.616864e-07 -410.42656 0 535200 -410.42656 -410.42656 -6.3576346e-09 -8.7646179e-09 -4.9357902e-09 -5.3724958e-09 -410.42656 0 535279 -410.42656 -410.42656 -3.5937492e-09 -1.8918175e-09 -3.8342907e-09 -5.0551393e-09 -410.42656 0 Loop time of 1.01094 on 1 procs for 862 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.426505805 -410.426559666 -410.426559666 Force two-norm initial, final = 0.175161 6.76073e-12 Force max component initial, final = 0.136392 4.32432e-12 Final line search alpha, max atom move = 1 4.32432e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87832 | 0.87832 | 0.87832 | 0.0 | 86.88 Neigh | 0.0090539 | 0.0090539 | 0.0090539 | 0.0 | 0.90 Comm | 0.028045 | 0.028045 | 0.028045 | 0.0 | 2.77 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.02 Modify | 0.0010257 | 0.0010257 | 0.0010257 | 0.0 | 0.10 Other | | 0.09431 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 16 Dangerous builds = 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 : 535279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535279 -410.40118 -410.40118 26.065142 -231.36391 132.99595 176.56339 -410.40118 0 535300 -410.40148 -410.40148 -5.2834067 -6.7063191 -18.043981 8.90008 -410.40148 0 535400 -410.4015 -410.4015 1.7991516 -0.22261012 4.4289335 1.1911315 -410.4015 0 535500 -410.4015 -410.4015 1.2826407 0.60982216 1.1689044 2.0691954 -410.4015 0 535600 -410.4015 -410.4015 0.38110985 0.34549735 0.44958896 0.34824324 -410.4015 0 535700 -410.4015 -410.4015 -0.28311571 -0.27685546 -0.3490457 -0.22344597 -410.4015 0 535743 -410.4015 -410.4015 0.0096713304 0.010399962 0.012741006 0.0058730239 -410.4015 0 Loop time of 0.535795 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 = -410.401184147 -410.401498887 -410.401498887 Force two-norm initial, final = 0.283199 1.61551e-05 Force max component initial, final = 0.19792 1.08982e-05 Final line search alpha, max atom move = 1 1.08982e-05 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46198 | 0.46198 | 0.46198 | 0.0 | 86.22 Neigh | 0.008872 | 0.008872 | 0.008872 | 0.0 | 1.66 Comm | 0.01508 | 0.01508 | 0.01508 | 0.0 | 2.81 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00052381 | 0.00052381 | 0.00052381 | 0.0 | 0.10 Other | | 0.04924 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 18 Dangerous builds = 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 : 535743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535743 -410.35772 -410.35772 87.888071 -280.06463 155.93573 387.79311 -410.35772 0 535800 -410.35872 -410.35872 6.6319772 10.993261 11.403639 -2.5009688 -410.35872 0 535900 -410.35874 -410.35874 -1.0321468 3.8719108 1.7224054 -8.6907567 -410.35874 0 536000 -410.35874 -410.35874 0.45810056 0.10260457 0.50220288 0.76949423 -410.35874 0 536100 -410.35874 -410.35874 0.071186659 -0.58713451 0.05273825 0.74795623 -410.35874 0 536200 -410.35874 -410.35874 0.0058506121 -0.021583517 0.042574027 -0.0034386733 -410.35874 0 536300 -410.35874 -410.35874 1.8343965e-05 -3.9133251e-05 7.1226195e-05 2.2938952e-05 -410.35874 0 536400 -410.35874 -410.35874 1.885445e-07 4.5495392e-07 3.1183902e-07 -2.0115944e-07 -410.35874 0 Loop time of 0.785744 on 1 procs for 657 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.357720764 -410.358740304 -410.358740304 Force two-norm initial, final = 0.449084 5.03272e-10 Force max component initial, final = 0.331748 3.89338e-10 Final line search alpha, max atom move = 1 3.89338e-10 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65717 | 0.65717 | 0.65717 | 0.0 | 83.64 Neigh | 0.033571 | 0.033571 | 0.033571 | 0.0 | 4.27 Comm | 0.023169 | 0.023169 | 0.023169 | 0.0 | 2.95 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.02 Modify | 0.00079012 | 0.00079012 | 0.00079012 | 0.0 | 0.10 Other | | 0.07092 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 536400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536400 -410.30287 -410.30287 136.12495 -301.67872 170.2259 539.82765 -410.30287 0 536500 -410.30453 -410.30453 -1.6576599 -3.018291 -1.9468324 -0.0078563027 -410.30453 0 536600 -410.30453 -410.30453 -2.5102183 -1.7802602 -2.9928662 -2.7575284 -410.30453 0 536700 -410.30453 -410.30453 -0.85179491 -0.81399918 -0.52555238 -1.2158332 -410.30453 0 536800 -410.30453 -410.30453 -0.66980678 0.30828503 -2.3596135 0.041908084 -410.30453 0 536900 -410.30453 -410.30453 -0.17659299 -0.10429299 -0.15336419 -0.27212181 -410.30453 0 537000 -410.30453 -410.30453 -0.014471213 0.011156326 -0.26990083 0.21533087 -410.30453 0 537100 -410.30453 -410.30453 0.19928729 -0.44735349 0.27829597 0.76691939 -410.30453 0 537200 -410.30453 -410.30453 -0.0088646103 -0.018666559 -0.0075633231 -0.00036394926 -410.30453 0 537300 -410.30453 -410.30453 1.1899606e-05 5.6547075e-06 2.1332628e-05 8.711483e-06 -410.30453 0 537400 -410.30453 -410.30453 -2.5596493e-08 -3.0351715e-08 -1.2213321e-08 -3.4224444e-08 -410.30453 0 537500 -410.30453 -410.30453 -2.0926811e-09 -4.6003322e-09 -3.2974474e-09 1.6197362e-09 -410.30453 0 537542 -410.30453 -410.30453 3.6821667e-09 3.076335e-09 2.3868407e-09 5.5833245e-09 -410.30453 0 Loop time of 1.37654 on 1 procs for 1142 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 = -410.302871968 -410.304531965 -410.304531965 Force two-norm initial, final = 0.57346 5.91577e-12 Force max component initial, final = 0.461851 4.77614e-12 Final line search alpha, max atom move = 1 4.77614e-12 Iterations, force evaluations = 1142 2284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1878 | 1.1878 | 1.1878 | 0.0 | 86.29 Neigh | 0.023144 | 0.023144 | 0.023144 | 0.0 | 1.68 Comm | 0.038247 | 0.038247 | 0.038247 | 0.0 | 2.78 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.02 Modify | 0.001339 | 0.001339 | 0.001339 | 0.0 | 0.10 Other | | 0.1258 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 46 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 537542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537542 -410.24293 -410.24293 189.72105 -296.56792 183.65093 682.08015 -410.24293 0 537600 -410.24509 -410.24509 38.242867 97.871735 45.000279 -28.143412 -410.24509 0 537700 -410.24514 -410.24514 -0.41149624 -0.33351501 -0.36408967 -0.53688403 -410.24514 0 537800 -410.24514 -410.24514 0.10505209 0.62943519 0.029135971 -0.34341489 -410.24514 0 537900 -410.24514 -410.24514 -0.0029115055 0.045016007 -0.013581741 -0.040168782 -410.24514 0 538000 -410.24514 -410.24514 0.0022440154 0.0026306275 0.00049498791 0.0036064307 -410.24514 0 538016 -410.24514 -410.24514 2.6099666e-06 2.9286358e-06 -5.4712441e-05 5.9613705e-05 -410.24514 0 Loop time of 0.596916 on 1 procs for 474 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 = -410.242932834 -410.245136057 -410.245136057 Force two-norm initial, final = 0.681556 9.46635e-08 Force max component initial, final = 0.58362 5.10003e-08 Final line search alpha, max atom move = 1 5.10003e-08 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49149 | 0.49149 | 0.49149 | 0.0 | 82.34 Neigh | 0.034289 | 0.034289 | 0.034289 | 0.0 | 5.74 Comm | 0.017763 | 0.017763 | 0.017763 | 0.0 | 2.98 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00058651 | 0.00058651 | 0.00058651 | 0.0 | 0.10 Other | | 0.05268 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 538016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538016 -410.18396 -410.18396 185.20454 -280.17189 165.94163 669.84389 -410.18396 0 538100 -410.18603 -410.18603 0.84420833 -5.2852858 8.5206027 -0.70269185 -410.18603 0 538200 -410.18606 -410.18606 -0.10266968 -0.1925253 -0.077046124 -0.038437607 -410.18606 0 538300 -410.18606 -410.18606 0.021419327 0.035246735 0.1991414 -0.17013016 -410.18606 0 538400 -410.18606 -410.18606 -0.0031237817 -0.0035027295 -0.0034226872 -0.0024459285 -410.18606 0 538500 -410.18606 -410.18606 2.7006899e-08 4.2536019e-08 2.3795926e-08 1.4688752e-08 -410.18606 0 538600 -410.18606 -410.18606 -1.6921922e-09 -3.7105379e-10 -4.4051714e-09 -3.003513e-10 -410.18606 0 538700 -410.18606 -410.18606 1.1574941e-09 2.323695e-09 2.2769505e-10 9.2109219e-10 -410.18606 0 538800 -410.18606 -410.18606 -2.3085337e-09 -1.5114038e-09 -2.8128382e-09 -2.6013591e-09 -410.18606 0 538820 -410.18606 -410.18606 1.3104453e-09 -2.7008209e-11 1.9897993e-09 1.9685449e-09 -410.18606 0 Loop time of 0.966254 on 1 procs for 804 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.183955359 -410.186058995 -410.186058995 Force two-norm initial, final = 0.663287 2.62315e-12 Force max component initial, final = 0.573242 1.70295e-12 Final line search alpha, max atom move = 1 1.70295e-12 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81929 | 0.81929 | 0.81929 | 0.0 | 84.79 Neigh | 0.029304 | 0.029304 | 0.029304 | 0.0 | 3.03 Comm | 0.027661 | 0.027661 | 0.027661 | 0.0 | 2.86 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.0009582 | 0.0009582 | 0.0009582 | 0.0 | 0.10 Other | | 0.08887 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 53 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 538820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538820 -410.12994 -410.12994 186.06822 -221.87507 149.62954 630.45019 -410.12994 0 538900 -410.13172 -410.13172 8.6749293 -39.182914 25.528082 39.67962 -410.13172 0 539000 -410.13176 -410.13176 -0.22642609 0.55445103 -0.81317176 -0.42055755 -410.13176 0 539100 -410.13176 -410.13176 0.11996555 0.042936769 0.22463673 0.092323156 -410.13176 0 539200 -410.13176 -410.13176 -0.00037015352 -0.00068660287 -0.00024565564 -0.00017820207 -410.13176 0 539300 -410.13176 -410.13176 -4.0771418e-08 -6.2772219e-08 -4.5225558e-08 -1.4316479e-08 -410.13176 0 539400 -410.13176 -410.13176 6.2013388e-09 7.045635e-09 -5.5020998e-10 1.2108591e-08 -410.13176 0 539500 -410.13176 -410.13176 -7.3270278e-10 -2.1699233e-09 -4.0915689e-10 3.8097181e-10 -410.13176 0 539512 -410.13176 -410.13176 4.8707936e-09 5.4425462e-09 7.375718e-09 1.7941167e-09 -410.13176 0 Loop time of 0.819618 on 1 procs for 692 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.129935019 -410.131759963 -410.131759963 Force two-norm initial, final = 0.610588 8.02677e-12 Force max component initial, final = 0.539616 6.31366e-12 Final line search alpha, max atom move = 1 6.31366e-12 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6885 | 0.6885 | 0.6885 | 0.0 | 84.00 Neigh | 0.031839 | 0.031839 | 0.031839 | 0.0 | 3.88 Comm | 0.02385 | 0.02385 | 0.02385 | 0.0 | 2.91 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.03 Modify | 0.00078988 | 0.00078988 | 0.00078988 | 0.0 | 0.10 Other | | 0.07443 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 539512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539512 -410.08515 -410.08515 174.84331 -148.95955 127.29582 546.19365 -410.08515 0 539600 -410.0865 -410.0865 5.9473929 9.65784 6.4539429 1.7303958 -410.0865 0 539700 -410.08651 -410.08651 0.93458608 0.40140556 1.4106151 0.99173759 -410.08651 0 539800 -410.08651 -410.08651 0.040788662 0.022054344 0.12872299 -0.028411346 -410.08651 0 539900 -410.08651 -410.08651 -0.02569871 -0.030759853 -0.028880205 -0.017456071 -410.08651 0 540000 -410.08651 -410.08651 1.388927e-05 1.5370208e-05 1.3264108e-05 1.3033494e-05 -410.08651 0 540100 -410.08651 -410.08651 -8.6839685e-08 -9.3296314e-08 -8.3503117e-08 -8.3719624e-08 -410.08651 0 540163 -410.08651 -410.08651 3.6670493e-09 6.2536464e-08 -7.4695946e-08 2.316063e-08 -410.08651 0 Loop time of 0.763114 on 1 procs for 651 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 = -410.085154826 -410.086508609 -410.086508609 Force two-norm initial, final = 0.518062 8.79825e-11 Force max component initial, final = 0.467577 6.39514e-11 Final line search alpha, max atom move = 1 6.39514e-11 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64531 | 0.64531 | 0.64531 | 0.0 | 84.56 Neigh | 0.022556 | 0.022556 | 0.022556 | 0.0 | 2.96 Comm | 0.02549 | 0.02549 | 0.02549 | 0.0 | 3.34 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 0.09 Other | | 0.06892 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 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 : 540163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540163 -410.0507 -410.0507 115.48698 -152.09528 87.159183 411.39704 -410.0507 0 540200 -410.05141 -410.05141 47.206819 76.003791 25.50569 40.110977 -410.05141 0 540300 -410.05146 -410.05146 0.049026364 0.85320893 0.51070353 -1.2168334 -410.05146 0 540400 -410.05146 -410.05146 0.14350917 0.59156317 0.25357953 -0.41461518 -410.05146 0 540500 -410.05146 -410.05146 0.2067934 0.051139213 0.20298805 0.36625294 -410.05146 0 540600 -410.05146 -410.05146 -0.20023374 -0.23321807 -0.1819558 -0.18552736 -410.05146 0 540700 -410.05146 -410.05146 -0.039831863 -0.12444246 -0.14344028 0.14838715 -410.05146 0 540800 -410.05146 -410.05146 -0.14493924 -0.17610301 -0.099746451 -0.15896826 -410.05146 0 540900 -410.05146 -410.05146 0.00026443223 0.00097427746 -0.001738747 0.0015577663 -410.05146 0 541000 -410.05146 -410.05146 5.0843429e-06 -0.00018994536 -0.0002586698 0.00046386819 -410.05146 0 541100 -410.05146 -410.05146 -5.882056e-06 -8.2392791e-06 -7.2683806e-06 -2.1385082e-06 -410.05146 0 541200 -410.05146 -410.05146 3.2698524e-08 8.1045756e-08 1.525734e-08 1.7924762e-09 -410.05146 0 541239 -410.05146 -410.05146 -1.0254484e-09 1.5379508e-09 -2.1824105e-09 -2.4318855e-09 -410.05146 0 Loop time of 1.23009 on 1 procs for 1076 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.05069599 -410.051460596 -410.051460596 Force two-norm initial, final = 0.398224 5.17362e-12 Force max component initial, final = 0.352237 2.08202e-12 Final line search alpha, max atom move = 1 2.08202e-12 Iterations, force evaluations = 1076 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0613 | 1.0613 | 1.0613 | 0.0 | 86.28 Neigh | 0.016934 | 0.016934 | 0.016934 | 0.0 | 1.38 Comm | 0.034935 | 0.034935 | 0.034935 | 0.0 | 2.84 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.02 Modify | 0.0012324 | 0.0012324 | 0.0012324 | 0.0 | 0.10 Other | | 0.1154 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 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 : 541239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541239 -410.02715 -410.02715 76.760224 -99.159846 55.828114 273.6124 -410.02715 0 541300 -410.02748 -410.02748 9.02871 1.5025309 13.168743 12.414856 -410.02748 0 541400 -410.02749 -410.02749 -0.80024626 -1.1994297 -0.46351381 -0.73779525 -410.02749 0 541500 -410.02749 -410.02749 0.018862269 -0.056575793 -0.1210737 0.2342363 -410.02749 0 541600 -410.02749 -410.02749 -0.00086471576 0.0087213668 -0.0057890499 -0.0055264642 -410.02749 0 541700 -410.02749 -410.02749 -7.1301941e-05 -0.0002056552 0.00059272933 -0.00060097995 -410.02749 0 541800 -410.02749 -410.02749 -7.789903e-07 -8.9659786e-07 -4.4411382e-07 -9.9625922e-07 -410.02749 0 541900 -410.02749 -410.02749 -3.8900503e-07 6.8400046e-07 -2.7681886e-07 -1.5741967e-06 -410.02749 0 541965 -410.02749 -410.02749 3.5582068e-08 -4.5170447e-08 1.9266692e-07 -4.0750274e-08 -410.02749 0 Loop time of 0.834941 on 1 procs for 726 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 = -410.027149564 -410.027490127 -410.027490127 Force two-norm initial, final = 0.263884 1.73682e-10 Force max component initial, final = 0.234291 1.64987e-10 Final line search alpha, max atom move = 1 1.64987e-10 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71292 | 0.71292 | 0.71292 | 0.0 | 85.39 Neigh | 0.018306 | 0.018306 | 0.018306 | 0.0 | 2.19 Comm | 0.024251 | 0.024251 | 0.024251 | 0.0 | 2.90 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00087309 | 0.00087309 | 0.00087309 | 0.0 | 0.10 Other | | 0.07842 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 36 Dangerous builds = 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 : 541965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541965 -410.01627 -410.01627 82.644412 62.7451 29.307405 155.88073 -410.01627 0 542000 -410.01638 -410.01638 10.932798 24.807778 -1.4809473 9.4715637 -410.01638 0 542100 -410.01638 -410.01638 0.82353173 0.61458872 2.0628833 -0.20687688 -410.01638 0 542200 -410.01638 -410.01638 1.8146234 0.82867125 3.5656829 1.0495161 -410.01638 0 542300 -410.01638 -410.01638 1.293088 0.75457241 1.6342713 1.4904203 -410.01638 0 542400 -410.01638 -410.01638 -0.070964787 -0.063273721 -0.028599089 -0.12102155 -410.01638 0 542500 -410.01638 -410.01638 0.040771642 0.16659363 -0.0048779117 -0.039400797 -410.01638 0 542600 -410.01638 -410.01638 0.0093099444 -0.0016985586 -0.0043235649 0.033951957 -410.01638 0 542700 -410.01638 -410.01638 -3.1740469e-05 0.0011347036 -0.0011093537 -0.00012057136 -410.01638 0 542800 -410.01638 -410.01638 -2.6750643e-08 9.6192014e-08 -2.3959872e-07 6.3154781e-08 -410.01638 0 542843 -410.01638 -410.01638 2.4226403e-09 -5.6410562e-08 7.2597871e-08 -8.9193873e-09 -410.01638 0 Loop time of 0.999283 on 1 procs for 878 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 = -410.016270693 -410.016384852 -410.016384852 Force two-norm initial, final = 0.151848 1.15639e-10 Force max component initial, final = 0.133489 6.21746e-11 Final line search alpha, max atom move = 1 6.21746e-11 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85841 | 0.85841 | 0.85841 | 0.0 | 85.90 Neigh | 0.017492 | 0.017492 | 0.017492 | 0.0 | 1.75 Comm | 0.028693 | 0.028693 | 0.028693 | 0.0 | 2.87 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.02 Modify | 0.0010111 | 0.0010111 | 0.0010111 | 0.0 | 0.10 Other | | 0.09347 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 542843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542843 -410.01791 -410.01791 -21.036104 -30.802998 -6.5714928 -25.73382 -410.01791 0 542900 -410.01792 -410.01792 2.0948085 0.11959459 1.8177593 4.3470716 -410.01792 0 543000 -410.01792 -410.01792 1.9453405 1.9285911 0.64960343 3.257827 -410.01792 0 543100 -410.01792 -410.01792 0.5890143 0.99631029 -0.30536825 1.0761008 -410.01792 0 543200 -410.01792 -410.01792 0.39066297 1.386225 -1.3699137 1.1556776 -410.01792 0 543300 -410.01792 -410.01792 0.1335069 -0.062352829 0.1934924 0.26938113 -410.01792 0 543400 -410.01792 -410.01792 0.0053241972 -0.010792151 0.0023085029 0.02445624 -410.01792 0 543500 -410.01792 -410.01792 0.012678127 0.0115555 0.012696043 0.013782836 -410.01792 0 543600 -410.01792 -410.01792 0.0010661704 0.0034611302 -0.0011423358 0.00087971678 -410.01792 0 543642 -410.01792 -410.01792 8.4096655e-05 5.7168257e-05 4.9772701e-05 0.00014534901 -410.01792 0 Loop time of 0.916899 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 = -410.01790615 -410.017924271 -410.017924271 Force two-norm initial, final = 0.0385508 1.41054e-07 Force max component initial, final = 0.02638 1.24477e-07 Final line search alpha, max atom move = 1 1.24477e-07 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79844 | 0.79844 | 0.79844 | 0.0 | 87.08 Neigh | 0.0035732 | 0.0035732 | 0.0035732 | 0.0 | 0.39 Comm | 0.025782 | 0.025782 | 0.025782 | 0.0 | 2.81 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00092554 | 0.00092554 | 0.00092554 | 0.0 | 0.10 Other | | 0.08801 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 543642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543642 -410.0329 -410.0329 -27.332011 25.756998 -21.502222 -86.250808 -410.0329 0 543700 -410.033 -410.033 9.1204539 10.21575 7.9108548 9.234757 -410.033 0 543800 -410.03301 -410.03301 -0.38115065 -1.7424973 -0.43937063 1.038416 -410.03301 0 543900 -410.03301 -410.03301 -0.16770715 -0.10486402 -0.70031505 0.30205761 -410.03301 0 544000 -410.03301 -410.03301 -0.25998418 -0.2326967 -0.23704062 -0.31021523 -410.03301 0 544100 -410.03301 -410.03301 0.041842833 -0.052665423 0.2001459 -0.021951981 -410.03301 0 544200 -410.03301 -410.03301 0.010475439 0.012239502 0.010145769 0.0090410458 -410.03301 0 544300 -410.03301 -410.03301 0.00081566931 -0.00012380223 0.00023310659 0.0023377036 -410.03301 0 544400 -410.03301 -410.03301 -0.0017462239 -0.0014078642 -0.0014073635 -0.0024234441 -410.03301 0 544500 -410.03301 -410.03301 3.4107067e-06 3.4918851e-06 6.5389832e-06 2.0125188e-07 -410.03301 0 544600 -410.03301 -410.03301 9.7791275e-07 9.5593979e-07 2.727967e-06 -7.5016855e-07 -410.03301 0 544700 -410.03301 -410.03301 -4.3143205e-08 2.2461021e-07 -1.297173e-06 9.4313316e-07 -410.03301 0 544800 -410.03301 -410.03301 -1.5448718e-07 -1.1411069e-07 -1.7441609e-07 -1.7493478e-07 -410.03301 0 544883 -410.03301 -410.03301 -2.2500769e-09 1.8456786e-09 2.3110154e-09 -1.0906925e-08 -410.03301 0 Loop time of 1.45203 on 1 procs for 1241 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 = -410.032901449 -410.033006921 -410.033006921 Force two-norm initial, final = 0.0909681 9.84809e-12 Force max component initial, final = 0.0738645 9.34063e-12 Final line search alpha, max atom move = 1 9.34063e-12 Iterations, force evaluations = 1241 2481 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2565 | 1.2565 | 1.2565 | 0.0 | 86.54 Neigh | 0.017425 | 0.017425 | 0.017425 | 0.0 | 1.20 Comm | 0.040586 | 0.040586 | 0.040586 | 0.0 | 2.80 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.02 Modify | 0.0014858 | 0.0014858 | 0.0014858 | 0.0 | 0.10 Other | | 0.1358 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 34 Dangerous builds = 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 : 544883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544883 -410.05997 -410.05997 -39.869038 130.80172 -48.130453 -202.27839 -410.05997 0 544900 -410.06031 -410.06031 13.795298 15.667317 4.5981044 21.120474 -410.06031 0 545000 -410.06034 -410.06034 0.18121093 -1.3657955 1.4584379 0.45099029 -410.06034 0 545100 -410.06035 -410.06035 0.1520689 -0.20068621 -0.13342664 0.79031955 -410.06035 0 545200 -410.06035 -410.06035 0.16157751 0.33793652 0.2444609 -0.097664874 -410.06035 0 545300 -410.06035 -410.06035 0.00034521313 0.00036871442 0.0084467295 -0.0077798045 -410.06035 0 545400 -410.06035 -410.06035 -4.3776296e-07 9.750005e-06 5.2699925e-06 -1.6333286e-05 -410.06035 0 545500 -410.06035 -410.06035 -2.3419034e-07 -1.3400237e-07 -4.0709557e-07 -1.6147308e-07 -410.06035 0 545518 -410.06035 -410.06035 1.1973076e-10 9.4502489e-09 6.6791804e-09 -1.5770237e-08 -410.06035 0 Loop time of 0.718566 on 1 procs for 635 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 = -410.05996991 -410.060345562 -410.060345562 Force two-norm initial, final = 0.224606 2.99475e-11 Force max component initial, final = 0.173224 1.35057e-11 Final line search alpha, max atom move = 1 1.35057e-11 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61337 | 0.61337 | 0.61337 | 0.0 | 85.36 Neigh | 0.017479 | 0.017479 | 0.017479 | 0.0 | 2.43 Comm | 0.020844 | 0.020844 | 0.020844 | 0.0 | 2.90 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.0007391 | 0.0007391 | 0.0007391 | 0.0 | 0.10 Other | | 0.06599 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 34 Dangerous builds = 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 : 545518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545518 -410.09747 -410.09747 -117.27779 172.09344 -93.622193 -430.30461 -410.09747 0 545600 -410.09836 -410.09836 1.7775478 4.0094288 -1.2091154 2.5323299 -410.09836 0 545700 -410.09836 -410.09836 0.46552117 0.94343641 0.88620221 -0.43307512 -410.09836 0 545800 -410.09836 -410.09836 -0.083525437 -0.0081601801 -0.10778379 -0.13463235 -410.09836 0 545900 -410.09836 -410.09836 0.00072784952 -0.009303158 -0.023214002 0.034700709 -410.09836 0 546000 -410.09836 -410.09836 4.3989033e-05 0.00019143086 -9.3713547e-06 -5.009241e-05 -410.09836 0 546100 -410.09836 -410.09836 9.5734576e-06 6.6895592e-06 7.8332335e-06 1.419758e-05 -410.09836 0 546200 -410.09836 -410.09836 1.0383949e-07 -6.5494192e-07 -2.2658934e-07 1.1930497e-06 -410.09836 0 546283 -410.09836 -410.09836 3.4297522e-07 3.2791058e-07 4.8111995e-07 2.1989513e-07 -410.09836 0 Loop time of 0.866005 on 1 procs for 765 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.09746534 -410.09836467 -410.09836467 Force two-norm initial, final = 0.42089 5.36584e-10 Force max component initial, final = 0.368481 4.11967e-10 Final line search alpha, max atom move = 1 4.11967e-10 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7395 | 0.7395 | 0.7395 | 0.0 | 85.39 Neigh | 0.019409 | 0.019409 | 0.019409 | 0.0 | 2.24 Comm | 0.025114 | 0.025114 | 0.025114 | 0.0 | 2.90 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00088978 | 0.00088978 | 0.00088978 | 0.0 | 0.10 Other | | 0.08094 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 38 Dangerous builds = 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 : 546283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546283 -410.14475 -410.14475 -188.05916 124.91781 -136.22569 -552.8696 -410.14475 0 546300 -410.14607 -410.14607 -75.317385 -33.937012 -81.18724 -110.8279 -410.14607 0 546400 -410.14624 -410.14624 -0.76268165 -10.970175 -1.8638821 10.546012 -410.14624 0 546500 -410.14625 -410.14625 0.025573809 0.082027824 0.087132739 -0.092439137 -410.14625 0 546600 -410.14625 -410.14625 -0.15486127 -0.064716506 -0.1810892 -0.2187781 -410.14625 0 546700 -410.14625 -410.14625 0.0083196495 -0.0052003428 0.010453563 0.019705728 -410.14625 0 546800 -410.14625 -410.14625 7.9494411e-06 1.5837972e-05 2.8194778e-06 5.190873e-06 -410.14625 0 546900 -410.14625 -410.14625 2.0746472e-07 3.1168862e-07 1.3906211e-07 1.7164343e-07 -410.14625 0 547000 -410.14625 -410.14625 2.0205375e-09 2.8468225e-09 3.8717948e-09 -6.570047e-10 -410.14625 0 547097 -410.14625 -410.14625 -3.3445254e-09 -2.5452423e-09 -4.066268e-09 -3.4220658e-09 -410.14625 0 Loop time of 0.985983 on 1 procs for 814 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 = -410.144748604 -410.146247862 -410.146247862 Force two-norm initial, final = 0.521048 5.79956e-12 Force max component initial, final = 0.473382 3.48123e-12 Final line search alpha, max atom move = 1 3.48123e-12 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84136 | 0.84136 | 0.84136 | 0.0 | 85.33 Neigh | 0.027872 | 0.027872 | 0.027872 | 0.0 | 2.83 Comm | 0.027629 | 0.027629 | 0.027629 | 0.0 | 2.80 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.02 Modify | 0.00092387 | 0.00092387 | 0.00092387 | 0.0 | 0.09 Other | | 0.088 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 547097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547097 -410.19943 -410.19943 -169.23095 237.36277 -144.70116 -600.35445 -410.19943 0 547100 -410.19972 -410.19972 96.954338 -362.87047 419.31706 234.41642 -410.19972 0 547200 -410.20123 -410.20123 10.250735 11.224641 13.313484 6.2140811 -410.20123 0 547300 -410.20124 -410.20124 -0.44615625 -0.074824262 -0.52186879 -0.7417757 -410.20124 0 547400 -410.20124 -410.20124 -0.35525678 -0.72335289 -0.098195593 -0.24422187 -410.20124 0 547500 -410.20124 -410.20124 -1.3443475 -1.4892136 -1.6102864 -0.93354255 -410.20124 0 547600 -410.20124 -410.20124 -0.0098102303 -0.018327174 -0.010221882 -0.00088163504 -410.20124 0 547700 -410.20124 -410.20124 -3.8376771e-06 -4.6323282e-07 1.1723318e-06 -1.222213e-05 -410.20124 0 547800 -410.20124 -410.20124 -3.0604212e-08 2.4585646e-07 -4.1153486e-07 7.3865764e-08 -410.20124 0 547812 -410.20124 -410.20124 3.8063721e-08 3.8634688e-08 2.7976232e-08 4.7580242e-08 -410.20124 0 Loop time of 0.841151 on 1 procs for 715 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.19943291 -410.201243209 -410.201243209 Force two-norm initial, final = 0.589608 9.78774e-11 Force max component initial, final = 0.513952 4.07378e-11 Final line search alpha, max atom move = 1 4.07378e-11 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70398 | 0.70398 | 0.70398 | 0.0 | 83.69 Neigh | 0.033148 | 0.033148 | 0.033148 | 0.0 | 3.94 Comm | 0.025166 | 0.025166 | 0.025166 | 0.0 | 2.99 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00086832 | 0.00086832 | 0.00086832 | 0.0 | 0.10 Other | | 0.07784 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 547812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547812 -410.25786 -410.25786 -216.84953 236.62775 -163.30424 -723.8721 -410.25786 0 547900 -410.26023 -410.26023 0.68495884 2.5256004 -3.8141964 3.3434725 -410.26023 0 548000 -410.26024 -410.26024 -0.093654261 -0.098990743 0.01996476 -0.2019368 -410.26024 0 548100 -410.26024 -410.26024 0.38604141 0.20174727 0.85128081 0.10509614 -410.26024 0 548200 -410.26024 -410.26024 -0.0017570731 -0.034419525 0.0042348498 0.024913456 -410.26024 0 548300 -410.26024 -410.26024 -0.00012159422 -7.3364535e-05 -9.0547506e-05 -0.00020087061 -410.26024 0 548400 -410.26024 -410.26024 -2.6833173e-08 1.2499885e-09 1.542925e-07 -2.3604201e-07 -410.26024 0 548500 -410.26024 -410.26024 4.4877829e-09 -1.3357936e-07 8.2714813e-08 6.4327891e-08 -410.26024 0 548600 -410.26024 -410.26024 -1.0443288e-08 -2.8199345e-08 8.2816256e-09 -1.1412145e-08 -410.26024 0 548700 -410.26024 -410.26024 2.8610426e-09 4.0194197e-09 5.0375155e-09 -4.7380727e-10 -410.26024 0 548725 -410.26024 -410.26024 1.3826196e-09 2.1204426e-09 1.456186e-09 5.7123026e-10 -410.26024 0 Loop time of 1.03752 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 = -410.257864255 -410.260239605 -410.260239605 Force two-norm initial, final = 0.690517 2.61002e-12 Force max component initial, final = 0.619595 1.81419e-12 Final line search alpha, max atom move = 1 1.81419e-12 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87686 | 0.87686 | 0.87686 | 0.0 | 84.52 Neigh | 0.032837 | 0.032837 | 0.032837 | 0.0 | 3.16 Comm | 0.030423 | 0.030423 | 0.030423 | 0.0 | 2.93 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.02 Modify | 0.0010037 | 0.0010037 | 0.0010037 | 0.0 | 0.10 Other | | 0.09617 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 548725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548725 -410.31641 -410.31641 -211.6815 247.94757 -173.81867 -709.17339 -410.31641 0 548800 -410.31865 -410.31865 79.444162 126.49127 32.123716 79.717503 -410.31865 0 548900 -410.31871 -410.31871 -0.49024001 0.16859816 -0.64242187 -0.9968963 -410.31871 0 549000 -410.31871 -410.31871 -0.0052047867 -0.008474567 -0.0032838425 -0.0038559505 -410.31871 0 549100 -410.31871 -410.31871 -6.4662341e-06 -9.4805709e-06 -2.4377579e-06 -7.4803734e-06 -410.31871 0 549200 -410.31871 -410.31871 -1.0294458e-08 -1.2620649e-08 -1.8725737e-08 4.6301035e-10 -410.31871 0 549297 -410.31871 -410.31871 1.7714365e-09 1.7117244e-09 2.0997864e-09 1.5027988e-09 -410.31871 0 Loop time of 0.656633 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 = -410.316406378 -410.318710185 -410.318710185 Force two-norm initial, final = 0.683064 3.20782e-12 Force max component initial, final = 0.606896 1.79681e-12 Final line search alpha, max atom move = 1 1.79681e-12 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55347 | 0.55347 | 0.55347 | 0.0 | 84.29 Neigh | 0.021605 | 0.021605 | 0.021605 | 0.0 | 3.29 Comm | 0.01971 | 0.01971 | 0.01971 | 0.0 | 3.00 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00066161 | 0.00066161 | 0.00066161 | 0.0 | 0.10 Other | | 0.06107 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 549297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549297 -410.36804 -410.36804 -146.83799 267.73668 -170.2349 -538.01575 -410.36804 0 549300 -410.36827 -410.36827 66.935088 -284.41501 355.94622 129.27405 -410.36827 0 549400 -410.36956 -410.36956 3.0316395 -0.012809544 2.5389261 6.5688021 -410.36956 0 549500 -410.36957 -410.36957 0.026921346 -0.018412541 0.23218499 -0.13300841 -410.36957 0 549600 -410.36958 -410.36958 -0.10001254 -0.048358055 -0.2937335 0.042053929 -410.36958 0 549700 -410.36958 -410.36958 0.00072625919 0.0010347551 0.00251179 -0.0013677676 -410.36958 0 549800 -410.36958 -410.36958 0.00018901693 0.00042746232 0.0011089499 -0.00096936145 -410.36958 0 549900 -410.36958 -410.36958 4.3632796e-07 3.1479232e-06 2.8915058e-06 -4.7304451e-06 -410.36958 0 550000 -410.36958 -410.36958 1.0345735e-07 4.4015678e-08 3.6844958e-07 -1.0209321e-07 -410.36958 0 550091 -410.36958 -410.36958 6.0599274e-09 -3.8667837e-09 1.3079344e-08 8.9672216e-09 -410.36958 0 Loop time of 0.938171 on 1 procs for 794 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.368040991 -410.369575045 -410.369575045 Force two-norm initial, final = 0.55464 1.5602e-11 Force max component initial, final = 0.460339 1.1191e-11 Final line search alpha, max atom move = 1 1.1191e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77766 | 0.77766 | 0.77766 | 0.0 | 82.89 Neigh | 0.045044 | 0.045044 | 0.045044 | 0.0 | 4.80 Comm | 0.028615 | 0.028615 | 0.028615 | 0.0 | 3.05 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00091434 | 0.00091434 | 0.00091434 | 0.0 | 0.10 Other | | 0.08576 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 84 Dangerous builds = 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 : 550091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550091 -410.40526 -410.40526 -104.49639 235.6119 -159.13146 -389.96962 -410.40526 0 550100 -410.40587 -410.40587 53.874708 116.9902 45.618163 -0.98423805 -410.40587 0 550200 -410.4061 -410.4061 3.9593221 2.5424837 4.1798121 5.1556705 -410.4061 0 550300 -410.4061 -410.4061 -0.076708952 0.014734555 -0.65666554 0.41180413 -410.4061 0 550400 -410.4061 -410.4061 -0.065515767 0.049340877 0.084911767 -0.33079995 -410.4061 0 550500 -410.4061 -410.4061 0.096654715 0.1395714 0.062710822 0.087681919 -410.4061 0 550600 -410.4061 -410.4061 1.7205334e-05 -0.00018734316 0.00025231268 -1.3353515e-05 -410.4061 0 550700 -410.4061 -410.4061 5.358316e-05 8.0198998e-05 5.0336133e-05 3.0214349e-05 -410.4061 0 550800 -410.4061 -410.4061 -2.5144099e-08 1.1820321e-08 -5.6202697e-08 -3.1049921e-08 -410.4061 0 550826 -410.4061 -410.4061 -8.0233207e-08 -1.292832e-07 7.9531436e-08 -1.9094785e-07 -410.4061 0 Loop time of 0.866659 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 = -410.405262925 -410.406098538 -410.406098538 Force two-norm initial, final = 0.427155 2.28283e-10 Force max component initial, final = 0.333625 1.63377e-10 Final line search alpha, max atom move = 1 1.63377e-10 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73152 | 0.73152 | 0.73152 | 0.0 | 84.41 Neigh | 0.027797 | 0.027797 | 0.027797 | 0.0 | 3.21 Comm | 0.025562 | 0.025562 | 0.025562 | 0.0 | 2.95 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00084972 | 0.00084972 | 0.00084972 | 0.0 | 0.10 Other | | 0.08077 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 550826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550826 -410.42238 -410.42238 1.5304478 218.33008 -136.60438 -77.134356 -410.42238 0 550900 -410.42256 -410.42256 -6.5765247 -22.667025 3.8110809 -0.87363044 -410.42256 0 551000 -410.42257 -410.42257 -0.38043283 -2.6148436 1.3417504 0.13179469 -410.42257 0 551100 -410.42257 -410.42257 -0.15567858 1.2064251 -2.7565437 1.0830829 -410.42257 0 551200 -410.42257 -410.42257 0.039984887 -0.070022678 -0.0018932839 0.19187062 -410.42257 0 551214 -410.42257 -410.42257 0.034418981 0.034907369 0.033996502 0.034353072 -410.42257 0 Loop time of 0.449968 on 1 procs for 388 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.42237674 -410.422570504 -410.422570504 Force two-norm initial, final = 0.23556 5.94725e-05 Force max component initial, final = 0.186768 2.98556e-05 Final line search alpha, max atom move = 1 2.98556e-05 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3764 | 0.3764 | 0.3764 | 0.0 | 83.65 Neigh | 0.017765 | 0.017765 | 0.017765 | 0.0 | 3.95 Comm | 0.013627 | 0.013627 | 0.013627 | 0.0 | 3.03 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00044155 | 0.00044155 | 0.00044155 | 0.0 | 0.10 Other | | 0.04165 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 34 Dangerous builds = 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 : 551214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551214 -410.41602 -410.41602 29.646053 140.72724 -98.865148 47.076064 -410.41602 0 551300 -410.41608 -410.41608 -0.45283755 1.2847328 -5.3860489 2.7428034 -410.41608 0 551400 -410.41608 -410.41608 -2.2621874 -0.81116611 -3.2465431 -2.7288529 -410.41608 0 551500 -410.41608 -410.41608 -0.31615188 -0.18524648 -0.40742996 -0.35577922 -410.41608 0 551600 -410.41608 -410.41608 0.00027866542 0.0010071733 -0.00049881185 0.0003276348 -410.41608 0 551700 -410.41608 -410.41608 4.9690619e-09 -2.1595993e-08 4.2762329e-08 -6.2591511e-09 -410.41608 0 551800 -410.41608 -410.41608 -3.1267021e-09 -7.1215737e-09 -1.2576103e-08 1.0317571e-08 -410.41608 0 551827 -410.41608 -410.41608 -6.6780123e-10 -4.0225514e-09 -1.3918314e-09 3.4109791e-09 -410.41608 0 Loop time of 0.683651 on 1 procs for 613 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 = -410.416022736 -410.416083602 -410.416083602 Force two-norm initial, final = 0.154926 8.6125e-12 Force max component initial, final = 0.120383 3.44078e-12 Final line search alpha, max atom move = 1 3.44078e-12 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59175 | 0.59175 | 0.59175 | 0.0 | 86.56 Neigh | 0.006433 | 0.006433 | 0.006433 | 0.0 | 0.94 Comm | 0.019653 | 0.019653 | 0.019653 | 0.0 | 2.87 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00072145 | 0.00072145 | 0.00072145 | 0.0 | 0.11 Other | | 0.06497 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 551827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551827 -410.38635 -410.38635 105.99166 40.944835 14.310905 262.71925 -410.38635 0 551900 -410.38693 -410.38693 14.745986 14.186409 27.3668 2.6847498 -410.38693 0 552000 -410.38694 -410.38694 -1.5105259 4.7391459 -3.6898492 -5.5808742 -410.38694 0 552100 -410.38694 -410.38694 0.17800847 0.21363622 0.15294987 0.16743932 -410.38694 0 552200 -410.38694 -410.38694 0.0004052665 -0.00037431274 1.7340733e-05 0.0015727715 -410.38694 0 552300 -410.38694 -410.38694 1.8389281e-05 -5.9880412e-05 9.3400959e-05 2.1647297e-05 -410.38694 0 552400 -410.38694 -410.38694 3.8479033e-07 1.6496118e-06 -7.4692541e-07 2.5168464e-07 -410.38694 0 552427 -410.38694 -410.38694 1.2489532e-08 5.7392561e-08 -3.3281563e-08 1.3357598e-08 -410.38694 0 Loop time of 0.691392 on 1 procs for 600 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 = -410.386352848 -410.386935663 -410.386935663 Force two-norm initial, final = 0.248783 6.84297e-11 Force max component initial, final = 0.224746 4.9103e-11 Final line search alpha, max atom move = 1 4.9103e-11 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58962 | 0.58962 | 0.58962 | 0.0 | 85.28 Neigh | 0.014417 | 0.014417 | 0.014417 | 0.0 | 2.09 Comm | 0.020012 | 0.020012 | 0.020012 | 0.0 | 2.89 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00070429 | 0.00070429 | 0.00070429 | 0.0 | 0.10 Other | | 0.06651 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 552427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552427 -410.33427 -410.33427 154.30805 -61.23796 -34.819501 558.98161 -410.33427 0 552500 -410.33586 -410.33586 10.384824 40.339557 -14.317478 5.1323938 -410.33586 0 552600 -410.3359 -410.3359 0.19070602 0.53991228 0.41711791 -0.38491214 -410.3359 0 552700 -410.3359 -410.3359 0.46650793 1.6592957 0.062288475 -0.32206038 -410.3359 0 552800 -410.3359 -410.3359 -0.032528901 -0.01348473 -0.13223142 0.048129451 -410.3359 0 552900 -410.3359 -410.3359 -0.023651614 -0.01615017 0.016820508 -0.071625179 -410.3359 0 553000 -410.3359 -410.3359 0.016203368 0.020068645 0.016567962 0.011973496 -410.3359 0 553083 -410.3359 -410.3359 1.1691953e-05 0.0038560784 0.0019349776 -0.0057559801 -410.3359 0 Loop time of 0.773028 on 1 procs for 656 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.334265827 -410.335895838 -410.335895838 Force two-norm initial, final = 0.5089 1.47067e-05 Force max component initial, final = 0.478229 4.92374e-06 Final line search alpha, max atom move = 1 4.92374e-06 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65003 | 0.65003 | 0.65003 | 0.0 | 84.09 Neigh | 0.026898 | 0.026898 | 0.026898 | 0.0 | 3.48 Comm | 0.023025 | 0.023025 | 0.023025 | 0.0 | 2.98 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00080442 | 0.00080442 | 0.00080442 | 0.0 | 0.10 Other | | 0.07215 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 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 : 553083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553083 -410.26456 -410.26456 210.77955 -132.34413 -8.2649353 772.94772 -410.26456 0 553100 -410.26709 -410.26709 -12.311285 14.053816 -7.1566469 -43.831023 -410.26709 0 553200 -410.26746 -410.26746 -2.8424856 -4.9105521 -4.1792612 0.56235649 -410.26746 0 553300 -410.26746 -410.26746 -2.6075877 -1.9670089 -3.5902245 -2.2655297 -410.26746 0 553400 -410.26746 -410.26746 0.32778318 0.18288998 0.45515171 0.34530784 -410.26746 0 553500 -410.26746 -410.26746 -0.10429337 -0.14320088 -0.079588974 -0.090090268 -410.26746 0 553600 -410.26746 -410.26746 -0.0087263835 -0.0066692757 -0.0091533745 -0.0103565 -410.26746 0 553700 -410.26746 -410.26746 -0.00015327937 -0.00015690663 -9.8721045e-05 -0.00020421042 -410.26746 0 553749 -410.26746 -410.26746 -2.9956619e-07 -1.1504625e-05 3.6154705e-06 6.9904557e-06 -410.26746 0 Loop time of 0.794036 on 1 procs for 666 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.264557455 -410.267462911 -410.267462911 Force two-norm initial, final = 0.705217 1.97778e-08 Force max component initial, final = 0.661367 9.84757e-09 Final line search alpha, max atom move = 1 9.84757e-09 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66252 | 0.66252 | 0.66252 | 0.0 | 83.44 Neigh | 0.034012 | 0.034012 | 0.034012 | 0.0 | 4.28 Comm | 0.023817 | 0.023817 | 0.023817 | 0.0 | 3.00 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00076747 | 0.00076747 | 0.00076747 | 0.0 | 0.10 Other | | 0.07278 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 553749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553749 -410.18441 -410.18441 250.03452 -184.72984 23.409733 911.42366 -410.18441 0 553800 -410.18818 -410.18818 24.303298 32.056549 52.21107 -11.357727 -410.18818 0 553900 -410.18827 -410.18827 -0.087011964 0.26985705 -0.11026277 -0.42063017 -410.18827 0 554000 -410.18827 -410.18827 -0.44628375 -0.49380997 -0.25296115 -0.59208014 -410.18827 0 554100 -410.18827 -410.18827 -0.00016941364 -0.00011927726 -0.00045381313 6.4849455e-05 -410.18827 0 554174 -410.18827 -410.18827 5.763888e-07 7.4738911e-07 7.3539842e-07 2.4637886e-07 -410.18827 0 Loop time of 0.528184 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 = linesearch alpha is zero Energy initial, next-to-last, final = -410.184409011 -410.188273832 -410.188273832 Force two-norm initial, final = 0.835075 3.35403e-09 Force max component initial, final = 0.779992 8.68375e-10 Final line search alpha, max atom move = 0.5 4.34187e-10 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42672 | 0.42672 | 0.42672 | 0.0 | 80.79 Neigh | 0.037261 | 0.037261 | 0.037261 | 0.0 | 7.05 Comm | 0.016431 | 0.016431 | 0.016431 | 0.0 | 3.11 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00049782 | 0.00049782 | 0.00049782 | 0.0 | 0.09 Other | | 0.04718 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 554174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554174 -410.10065 -410.10065 246.10385 -241.18037 11.358984 968.13295 -410.10065 0 554200 -410.10456 -410.10456 28.406529 -41.480978 212.82763 -86.127066 -410.10456 0 554300 -410.10489 -410.10489 4.0974187 2.8296555 4.1141446 5.348456 -410.10489 0 554400 -410.10489 -410.10489 1.1961065 0.66565571 -0.089070513 3.0117344 -410.10489 0 554500 -410.10489 -410.10489 0.21161545 0.17328243 0.31159402 0.14996989 -410.10489 0 554559 -410.10489 -410.10489 0.0039441027 0.0053357827 0.0023407775 0.004155748 -410.10489 0 Loop time of 0.477378 on 1 procs for 385 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.100647767 -410.10489316 -410.10489316 Force two-norm initial, final = 0.893907 7.19984e-06 Force max component initial, final = 0.8287 4.56947e-06 Final line search alpha, max atom move = 1 4.56947e-06 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3844 | 0.3844 | 0.3844 | 0.0 | 80.52 Neigh | 0.035794 | 0.035794 | 0.035794 | 0.0 | 7.50 Comm | 0.014643 | 0.014643 | 0.014643 | 0.0 | 3.07 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00050116 | 0.00050116 | 0.00050116 | 0.0 | 0.10 Other | | 0.04196 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 554559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554559 -410.07039 -410.07039 129.64583 36.979292 -56.82806 408.78624 -410.07039 0 554600 -410.07111 -410.07111 -18.124484 -15.832969 -31.353674 -7.1868102 -410.07111 0 554700 -410.07114 -410.07114 -1.7259212 -1.2545542 -2.3914738 -1.5317354 -410.07114 0 554800 -410.07114 -410.07114 -3.498758 -4.403124 -1.9707368 -4.122413 -410.07114 0 554900 -410.07114 -410.07114 -1.6975621 -0.33589799 -2.7842895 -1.9724988 -410.07114 0 555000 -410.07114 -410.07114 0.61392361 1.5364448 1.4733248 -1.1679987 -410.07114 0 555100 -410.07114 -410.07114 0.22977814 0.2714469 0.23104242 0.1868451 -410.07114 0 555200 -410.07114 -410.07114 0.00021543994 0.00077746017 -0.00058651976 0.0004553794 -410.07114 0 555300 -410.07114 -410.07114 -5.6600008e-07 -4.471054e-06 7.9540297e-07 1.9776508e-06 -410.07114 0 555400 -410.07114 -410.07114 1.3138754e-09 -3.2571236e-09 1.4343243e-08 -7.1444934e-09 -410.07114 0 555439 -410.07114 -410.07114 -3.2249062e-09 -7.3934989e-09 -6.0402619e-10 -1.6771934e-09 -410.07114 0 Loop time of 1.02216 on 1 procs for 880 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.0703862 -410.071143903 -410.071143903 Force two-norm initial, final = 0.371167 8.87073e-12 Force max component initial, final = 0.349991 6.33087e-12 Final line search alpha, max atom move = 1 6.33087e-12 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87123 | 0.87123 | 0.87123 | 0.0 | 85.23 Neigh | 0.026086 | 0.026086 | 0.026086 | 0.0 | 2.55 Comm | 0.029356 | 0.029356 | 0.029356 | 0.0 | 2.87 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.0010192 | 0.0010192 | 0.0010192 | 0.0 | 0.10 Other | | 0.09429 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 45 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 555439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555439 -409.982 -409.982 250.68477 -244.61869 -3.880509 1000.5535 -409.982 0 555500 -409.98633 -409.98633 117.82093 51.098173 236.44797 65.916632 -409.98633 0 555600 -409.98642 -409.98642 -5.9201744 -2.9291894 -10.047534 -4.7838002 -409.98642 0 555700 -409.98642 -409.98642 0.38736911 0.94714512 0.051545321 0.16341689 -409.98642 0 555800 -409.98642 -409.98642 0.029105687 0.059694281 -0.010403484 0.038026264 -409.98642 0 555879 -409.98642 -409.98642 1.7979612e-07 7.1079825e-06 -4.5754345e-06 -1.9931597e-06 -409.98642 0 Loop time of 0.520011 on 1 procs for 440 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.98199869 -409.986423379 -409.986423379 Force two-norm initial, final = 0.921946 8.41991e-09 Force max component initial, final = 0.856744 6.08922e-09 Final line search alpha, max atom move = 1 6.08922e-09 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43159 | 0.43159 | 0.43159 | 0.0 | 83.00 Neigh | 0.025777 | 0.025777 | 0.025777 | 0.0 | 4.96 Comm | 0.01546 | 0.01546 | 0.01546 | 0.0 | 2.97 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00048041 | 0.00048041 | 0.00048041 | 0.0 | 0.09 Other | | 0.04661 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 555879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555879 -409.90581 -409.90581 267.05241 -169.7806 20.941213 949.99663 -409.90581 0 555900 -409.90942 -409.90942 -9.6108462 27.33574 -75.335183 19.166904 -409.90942 0 556000 -409.90985 -409.90985 -10.67977 -10.930533 -5.8123694 -15.296407 -409.90985 0 556100 -409.90986 -409.90986 -1.3732088 -1.4283698 0.10392259 -2.7951793 -409.90986 0 556200 -409.90986 -409.90986 -0.2826448 1.3149884 1.8280393 -3.9909621 -409.90986 0 556300 -409.90986 -409.90986 0.004018575 -0.050360163 0.02669594 0.035719948 -409.90986 0 556400 -409.90986 -409.90986 -0.02703012 -0.031784503 -0.041966854 -0.0073390033 -409.90986 0 556500 -409.90986 -409.90986 8.3078576e-05 -0.00041893719 0.00084578104 -0.00017760812 -409.90986 0 556533 -409.90986 -409.90986 -9.2997651e-05 -4.6202304e-05 -0.00037935043 0.00014655979 -409.90986 0 Loop time of 0.776447 on 1 procs for 654 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.905812409 -409.909858847 -409.909858847 Force two-norm initial, final = 0.864469 3.5309e-07 Force max component initial, final = 0.813654 3.24992e-07 Final line search alpha, max atom move = 1 3.24992e-07 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64527 | 0.64527 | 0.64527 | 0.0 | 83.11 Neigh | 0.037436 | 0.037436 | 0.037436 | 0.0 | 4.82 Comm | 0.023154 | 0.023154 | 0.023154 | 0.0 | 2.98 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00074792 | 0.00074792 | 0.00074792 | 0.0 | 0.10 Other | | 0.0697 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 73 Dangerous builds = 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 : 556533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556533 -409.84113 -409.84113 228.88771 -197.08545 37.32245 846.42613 -409.84113 0 556600 -409.84433 -409.84433 -17.256889 -25.694687 -17.878299 -8.1976794 -409.84433 0 556700 -409.84437 -409.84437 -2.3320442 -2.0429641 -3.7096734 -1.2434951 -409.84437 0 556800 -409.84438 -409.84438 -1.1831131 -1.477186 1.1596046 -3.2317581 -409.84438 0 556900 -409.84438 -409.84438 -1.5886008 -0.89856701 -2.6090588 -1.2581766 -409.84438 0 557000 -409.84438 -409.84438 0.41655748 0.22319344 1.2289256 -0.20244659 -409.84438 0 557100 -409.84438 -409.84438 0.13703915 0.16812176 0.12867931 0.11431637 -409.84438 0 557200 -409.84438 -409.84438 0.085247328 0.29820937 -0.029664932 -0.012802459 -409.84438 0 557300 -409.84438 -409.84438 -0.01233095 0.11411174 -0.15727153 0.0061669431 -409.84438 0 557359 -409.84438 -409.84438 0.0027529457 0.004164304 0.0014008771 0.002693656 -409.84438 0 Loop time of 0.983789 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 = -409.841125331 -409.844377856 -409.844377856 Force two-norm initial, final = 0.776815 5.21954e-06 Force max component initial, final = 0.725158 3.56925e-06 Final line search alpha, max atom move = 1 3.56925e-06 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82816 | 0.82816 | 0.82816 | 0.0 | 84.18 Neigh | 0.036371 | 0.036371 | 0.036371 | 0.0 | 3.70 Comm | 0.028739 | 0.028739 | 0.028739 | 0.0 | 2.92 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00092173 | 0.00092173 | 0.00092173 | 0.0 | 0.09 Other | | 0.08944 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 66 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 557359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557359 -409.78802 -409.78802 185.79314 -162.73249 30.978633 689.13328 -409.78802 0 557400 -409.79 -409.79 -112.97297 -76.203216 -123.03492 -139.68079 -409.79 0 557500 -409.79007 -409.79007 1.4667611 0.47007132 3.4207431 0.50946898 -409.79007 0 557600 -409.79007 -409.79007 0.70565027 0.92649027 0.52305531 0.66740523 -409.79007 0 557700 -409.79007 -409.79007 -0.098607901 -0.11556564 -0.1744007 -0.005857361 -409.79007 0 557788 -409.79007 -409.79007 0.00029941262 -0.0056295776 0.0052937192 0.0012340963 -409.79007 0 Loop time of 0.523985 on 1 procs for 429 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 = -409.78802242 -409.790070598 -409.790070598 Force two-norm initial, final = 0.633554 6.89052e-06 Force max component initial, final = 0.590556 4.82581e-06 Final line search alpha, max atom move = 1 4.82581e-06 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42812 | 0.42812 | 0.42812 | 0.0 | 81.70 Neigh | 0.030421 | 0.030421 | 0.030421 | 0.0 | 5.81 Comm | 0.015319 | 0.015319 | 0.015319 | 0.0 | 2.92 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.0005064 | 0.0005064 | 0.0005064 | 0.0 | 0.10 Other | | 0.04953 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 557788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557788 -409.74616 -409.74616 147.97384 -123.28874 26.674855 540.53541 -409.74616 0 557800 -409.74722 -409.74722 -9.4647515 -19.780527 -7.7341702 -0.87955739 -409.74722 0 557900 -409.74743 -409.74743 -0.70754717 -0.033658108 -0.84895715 -1.2400262 -409.74743 0 558000 -409.74743 -409.74743 0.51231736 -0.97616498 1.9564979 0.55661918 -409.74743 0 558100 -409.74743 -409.74743 0.089455322 0.24466162 0.1407942 -0.11708985 -409.74743 0 558200 -409.74743 -409.74743 -0.002676194 -0.0038669632 -2.1662184e-05 -0.0041399565 -409.74743 0 558300 -409.74743 -409.74743 -8.4323965e-05 0.00035452843 -0.0007225451 0.00011504477 -409.74743 0 558400 -409.74743 -409.74743 -3.0269155e-05 0.00016274849 -0.00039099365 0.00013743769 -409.74743 0 558500 -409.74743 -409.74743 -1.9020482e-07 -2.0316093e-07 -2.6845133e-07 -9.9002191e-08 -409.74743 0 558600 -409.74743 -409.74743 4.8167704e-09 2.9437214e-09 8.9035076e-09 2.6030823e-09 -409.74743 0 558693 -409.74743 -409.74743 -3.3129012e-09 -6.5875566e-10 2.4330238e-09 -1.1712972e-08 -409.74743 0 Loop time of 1.04731 on 1 procs for 905 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.746164407 -409.74743287 -409.74743287 Force two-norm initial, final = 0.496154 1.07e-11 Force max component initial, final = 0.463302 1.00387e-11 Final line search alpha, max atom move = 1 1.00387e-11 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88821 | 0.88821 | 0.88821 | 0.0 | 84.81 Neigh | 0.032068 | 0.032068 | 0.032068 | 0.0 | 3.06 Comm | 0.030226 | 0.030226 | 0.030226 | 0.0 | 2.89 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.0010431 | 0.0010431 | 0.0010431 | 0.0 | 0.10 Other | | 0.09559 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 558693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558693 -409.71645 -409.71645 103.68542 -84.709158 18.273256 377.49215 -409.71645 0 558700 -409.71689 -409.71689 -16.769713 -33.582911 -27.489866 10.763638 -409.71689 0 558800 -409.71708 -409.71708 3.0919835 3.4031728 3.3063943 2.5663834 -409.71708 0 558900 -409.71708 -409.71708 0.33102817 -0.39415787 0.39303393 0.99420845 -409.71708 0 559000 -409.71708 -409.71708 -0.044437008 0.054160687 -0.37219742 0.18472571 -409.71708 0 559100 -409.71708 -409.71708 -0.0038788764 0.022739027 -0.0385822 0.004206544 -409.71708 0 559143 -409.71708 -409.71708 0.00021184618 0.00062926307 0.0027802414 -0.0027739659 -409.71708 0 Loop time of 0.535405 on 1 procs for 450 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.716449931 -409.717079174 -409.717079174 Force two-norm initial, final = 0.346239 4.04162e-06 Force max component initial, final = 0.323605 2.3836e-06 Final line search alpha, max atom move = 1 2.3836e-06 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44707 | 0.44707 | 0.44707 | 0.0 | 83.50 Neigh | 0.023689 | 0.023689 | 0.023689 | 0.0 | 4.42 Comm | 0.015969 | 0.015969 | 0.015969 | 0.0 | 2.98 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00054789 | 0.00054789 | 0.00054789 | 0.0 | 0.10 Other | | 0.04803 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 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 : 559143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559143 -409.69949 -409.69949 80.325862 3.7870188 10.30958 226.88099 -409.69949 0 559200 -409.69971 -409.69971 30.307102 20.145635 36.227641 34.548031 -409.69971 0 559300 -409.69972 -409.69972 -0.038615014 -0.012245929 -0.039679932 -0.06391918 -409.69972 0 559400 -409.69972 -409.69972 -0.0089571987 -0.017878208 0.0085505898 -0.017543977 -409.69972 0 559464 -409.69972 -409.69972 0.0015552425 -0.0053679819 0.0044871377 0.0055465717 -409.69972 0 Loop time of 0.369805 on 1 procs for 321 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.699491014 -409.699719224 -409.699719224 Force two-norm initial, final = 0.203492 7.76516e-06 Force max component initial, final = 0.194515 4.7553e-06 Final line search alpha, max atom move = 1 4.7553e-06 Iterations, force evaluations = 321 642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30971 | 0.30971 | 0.30971 | 0.0 | 83.75 Neigh | 0.014147 | 0.014147 | 0.014147 | 0.0 | 3.83 Comm | 0.011086 | 0.011086 | 0.011086 | 0.0 | 3.00 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.02 Modify | 0.00038552 | 0.00038552 | 0.00038552 | 0.0 | 0.10 Other | | 0.03442 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 559464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559464 -409.69617 -409.69617 37.177772 46.874318 1.6421432 63.016855 -409.69617 0 559500 -409.6962 -409.6962 1.5873999 -4.7198892 -0.45676278 9.9388518 -409.6962 0 559600 -409.6962 -409.6962 -2.2077149 -3.7389305 -2.8456401 -0.038573948 -409.6962 0 559700 -409.6962 -409.6962 -0.62237572 -1.3246848 -0.48215538 -0.060286969 -409.6962 0 559800 -409.6962 -409.6962 -0.17460995 -0.35805267 0.20504216 -0.37081933 -409.6962 0 559900 -409.6962 -409.6962 -0.00011473647 -0.00054936353 -0.0013174764 0.0015226306 -409.6962 0 560000 -409.6962 -409.6962 0.0016765427 0.0035547455 0.00099051157 0.00048437086 -409.6962 0 560095 -409.6962 -409.6962 -5.2817397e-05 -3.4458738e-05 -7.2375646e-05 -5.1617806e-05 -409.6962 0 Loop time of 0.822793 on 1 procs for 631 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.696165541 -409.69620118 -409.69620118 Force two-norm initial, final = 0.0711882 8.24575e-08 Force max component initial, final = 0.0540316 6.20588e-08 Final line search alpha, max atom move = 1 6.20588e-08 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71801 | 0.71801 | 0.71801 | 0.0 | 87.26 Neigh | 0.0054259 | 0.0054259 | 0.0054259 | 0.0 | 0.66 Comm | 0.026224 | 0.026224 | 0.026224 | 0.0 | 3.19 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.01 Modify | 0.0008316 | 0.0008316 | 0.0008316 | 0.0 | 0.10 Other | | 0.07218 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 560095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560095 -409.70565 -409.70565 -63.436548 -41.746255 -9.2607531 -139.30263 -409.70565 0 560100 -409.70571 -409.70571 -18.238746 69.579911 -72.850134 -51.446015 -409.70571 0 560200 -409.70575 -409.70575 -5.6305123 -11.067021 -7.3995306 1.5750149 -409.70575 0 560300 -409.70575 -409.70575 -0.33863288 -0.22674799 -0.38898841 -0.40016224 -409.70575 0 560400 -409.70575 -409.70575 0.0016171459 0.040232309 -0.035280098 -0.0001007742 -409.70575 0 560500 -409.70575 -409.70575 5.0422418e-05 4.9753591e-05 5.0472804e-05 5.1040859e-05 -409.70575 0 560600 -409.70575 -409.70575 3.7565648e-08 3.4142547e-08 3.7517219e-08 4.1037178e-08 -409.70575 0 560700 -409.70575 -409.70575 3.698533e-10 4.4590751e-09 -5.9306367e-09 2.5811215e-09 -409.70575 0 560767 -409.70575 -409.70575 1.1684044e-09 2.3189414e-09 8.6137467e-10 3.2489713e-10 -409.70575 0 Loop time of 1.05744 on 1 procs for 672 steps with 116 atoms 73.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.705647214 -409.70574877 -409.70574877 Force two-norm initial, final = 0.130706 2.68317e-12 Force max component initial, final = 0.119444 1.98829e-12 Final line search alpha, max atom move = 1 1.98829e-12 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92593 | 0.92593 | 0.92593 | 0.0 | 87.56 Neigh | 0.016434 | 0.016434 | 0.016434 | 0.0 | 1.55 Comm | 0.030889 | 0.030889 | 0.030889 | 0.0 | 2.92 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.0007906 | 0.0007906 | 0.0007906 | 0.0 | 0.07 Other | | 0.08326 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 560767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560767 -409.72879 -409.72879 -90.897057 34.847514 -17.505083 -290.0336 -409.72879 0 560800 -409.72914 -409.72914 9.3123163 35.522189 10.094278 -17.679518 -409.72914 0 560900 -409.72917 -409.72917 4.4461939 -0.1702619 6.5826532 6.9261904 -409.72917 0 561000 -409.72917 -409.72917 1.6609745 2.4188605 3.7790451 -1.2149821 -409.72917 0 561100 -409.72917 -409.72917 0.79353526 1.7378948 0.66555335 -0.022842337 -409.72917 0 561200 -409.72917 -409.72917 0.41034615 -0.51285552 0.03809531 1.7057987 -409.72917 0 561300 -409.72917 -409.72917 -0.054621608 -0.10562999 -0.034598702 -0.023636128 -409.72917 0 561400 -409.72917 -409.72917 0.1265446 0.083477948 0.19524263 0.10091322 -409.72917 0 561500 -409.72917 -409.72917 -0.0006107571 0.00035922824 -0.001585685 -0.00060581452 -409.72917 0 561600 -409.72917 -409.72917 -1.7939969e-06 -1.7051459e-06 2.2424851e-05 -2.6101696e-05 -409.72917 0 561614 -409.72917 -409.72917 -6.3990777e-07 6.0214354e-06 -1.409809e-05 6.1569316e-06 -409.72917 0 Loop time of 1.31133 on 1 procs for 847 steps with 116 atoms 63.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.728791901 -409.7291722 -409.7291722 Force two-norm initial, final = 0.261797 1.42438e-08 Force max component initial, final = 0.248672 1.20865e-08 Final line search alpha, max atom move = 1 1.20865e-08 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1461 | 1.1461 | 1.1461 | 0.0 | 87.40 Neigh | 0.041749 | 0.041749 | 0.041749 | 0.0 | 3.18 Comm | 0.032985 | 0.032985 | 0.032985 | 0.0 | 2.52 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.01 Modify | 0.00078797 | 0.00078797 | 0.00078797 | 0.0 | 0.06 Other | | 0.08954 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 52 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 561614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561614 -409.7642 -409.7642 -119.60128 101.57251 -25.239566 -435.13679 -409.7642 0 561700 -409.76506 -409.76506 -4.9761411 -6.7067995 -4.250194 -3.9714299 -409.76506 0 561800 -409.76507 -409.76507 0.3137971 0.42133236 0.49268006 0.027378894 -409.76507 0 561900 -409.76507 -409.76507 0.023758271 0.035922029 0.063612618 -0.028259834 -409.76507 0 561929 -409.76507 -409.76507 -0.050180642 -0.13003451 -0.069291298 0.048783886 -409.76507 0 Loop time of 0.362013 on 1 procs for 315 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.764198093 -409.765065637 -409.765065637 Force two-norm initial, final = 0.399712 0.00013501 Force max component initial, final = 0.373046 0.000111457 Final line search alpha, max atom move = 1 0.000111457 Iterations, force evaluations = 315 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2966 | 0.2966 | 0.2966 | 0.0 | 81.93 Neigh | 0.018071 | 0.018071 | 0.018071 | 0.0 | 4.99 Comm | 0.010326 | 0.010326 | 0.010326 | 0.0 | 2.85 Output | 5.9605e-05 | 5.9605e-05 | 5.9605e-05 | 0.0 | 0.02 Modify | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.09 Other | | 0.03662 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 40 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 561929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561929 -409.81145 -409.81145 -155.76308 137.55993 -31.176947 -573.67223 -409.81145 0 562000 -409.81295 -409.81295 -2.3149133 -11.034405 2.2192192 1.8704459 -409.81295 0 562100 -409.81297 -409.81297 -1.0026437 -0.39417382 -1.5759977 -1.0377597 -409.81297 0 562200 -409.81297 -409.81297 0.1109143 -0.45826319 0.66256074 0.12844537 -409.81297 0 562300 -409.81297 -409.81297 0.056929957 0.37322464 0.13542972 -0.33786448 -409.81297 0 562400 -409.81297 -409.81297 -0.0027833831 -0.0067994474 0.00098545924 -0.0025361611 -409.81297 0 562500 -409.81297 -409.81297 -2.6857288e-07 -5.1036097e-06 -5.9347136e-06 1.0232605e-05 -409.81297 0 562592 -409.81297 -409.81297 -1.0878178e-08 -2.1011022e-08 6.3048809e-09 -1.7928391e-08 -409.81297 0 Loop time of 0.75895 on 1 procs for 663 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.811445657 -409.812971163 -409.812971163 Force two-norm initial, final = 0.527647 2.57293e-11 Force max component initial, final = 0.491749 1.80055e-11 Final line search alpha, max atom move = 1 1.80055e-11 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63509 | 0.63509 | 0.63509 | 0.0 | 83.68 Neigh | 0.032928 | 0.032928 | 0.032928 | 0.0 | 4.34 Comm | 0.022318 | 0.022318 | 0.022318 | 0.0 | 2.94 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00075626 | 0.00075626 | 0.00075626 | 0.0 | 0.10 Other | | 0.06773 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 562592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562592 -409.86976 -409.86976 -188.80062 168.02444 -35.512572 -698.91371 -409.86976 0 562600 -409.87141 -409.87141 -16.244039 83.170694 -41.533197 -90.369614 -409.87141 0 562700 -409.87205 -409.87205 -1.7612965 -7.9239496 -2.378138 5.0181981 -409.87205 0 562800 -409.87206 -409.87206 -1.9881052 -4.2415212 -1.0138447 -0.7089498 -409.87206 0 562900 -409.87206 -409.87206 0.0034486581 -0.32277397 0.33201361 0.0011063354 -409.87206 0 563000 -409.87206 -409.87206 -0.038777534 0.038033831 0.019413885 -0.17378032 -409.87206 0 563100 -409.87206 -409.87206 0.00021175695 8.4585434e-05 -9.741599e-05 0.00064810139 -409.87206 0 563200 -409.87206 -409.87206 -4.3420955e-06 1.981204e-06 -1.2577204e-05 -2.4302864e-06 -409.87206 0 563265 -409.87206 -409.87206 -6.5672018e-09 -1.7510296e-09 -2.3242221e-10 -1.7718153e-08 -409.87206 0 Loop time of 0.720117 on 1 procs for 673 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.869758985 -409.872060967 -409.872060967 Force two-norm initial, final = 0.643063 3.74301e-11 Force max component initial, final = 0.599004 1.5187e-11 Final line search alpha, max atom move = 1 1.5187e-11 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60389 | 0.60389 | 0.60389 | 0.0 | 83.86 Neigh | 0.031148 | 0.031148 | 0.031148 | 0.0 | 4.33 Comm | 0.021303 | 0.021303 | 0.021303 | 0.0 | 2.96 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.0006752 | 0.0006752 | 0.0006752 | 0.0 | 0.09 Other | | 0.06296 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 63 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 : 563265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563265 -409.93802 -409.93802 -225.91936 160.35263 -26.732436 -811.37827 -409.93802 0 563300 -409.94098 -409.94098 87.58033 106.68345 96.223258 59.834284 -409.94098 0 563400 -409.94119 -409.94119 0.60642091 -2.3834826 7.7968202 -3.5940749 -409.94119 0 563500 -409.94119 -409.94119 1.1344603 0.70121746 2.3067698 0.39539368 -409.94119 0 563600 -409.94119 -409.94119 -0.0068373543 -0.0054345259 -0.0066175127 -0.0084600242 -409.94119 0 563700 -409.94119 -409.94119 9.9781796e-07 2.7853096e-06 1.5444892e-06 -1.3363449e-06 -409.94119 0 563714 -409.94119 -409.94119 1.0453213e-05 1.0401939e-05 1.079752e-05 1.0160181e-05 -409.94119 0 Loop time of 0.498026 on 1 procs for 449 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.938018891 -409.941189256 -409.941189256 Force two-norm initial, final = 0.740307 1.70407e-08 Force max component initial, final = 0.695249 9.25013e-09 Final line search alpha, max atom move = 1 9.25013e-09 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40876 | 0.40876 | 0.40876 | 0.0 | 82.08 Neigh | 0.031167 | 0.031167 | 0.031167 | 0.0 | 6.26 Comm | 0.015364 | 0.015364 | 0.015364 | 0.0 | 3.09 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00044751 | 0.00044751 | 0.00044751 | 0.0 | 0.09 Other | | 0.0422 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 563714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563714 -410.01711 -410.01711 -266.38528 167.22757 4.7832173 -971.16663 -410.01711 0 563800 -410.02132 -410.02132 12.511971 15.323697 11.985382 10.226833 -410.02132 0 563900 -410.02134 -410.02134 -2.5833779 -9.7434402 4.1982362 -2.2049296 -410.02134 0 564000 -410.02134 -410.02134 0.027810479 -0.055815836 0.010907186 0.12834009 -410.02134 0 564100 -410.02134 -410.02134 -0.0092207677 -0.069392643 0.15244729 -0.11071695 -410.02134 0 564200 -410.02134 -410.02134 -1.8907938e-05 -0.00010371033 -0.00017918888 0.0002261754 -410.02134 0 564300 -410.02134 -410.02134 -2.0301013e-05 -1.0519416e-05 -3.2798701e-05 -1.7584924e-05 -410.02134 0 564400 -410.02134 -410.02134 5.6261632e-09 -1.1528222e-08 3.3531094e-08 -5.1243826e-09 -410.02134 0 564462 -410.02134 -410.02134 -7.2612771e-10 -4.763612e-09 -9.4811955e-09 1.2066424e-08 -410.02134 0 Loop time of 0.834219 on 1 procs for 748 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 = -410.017108202 -410.02133714 -410.02133714 Force two-norm initial, final = 0.87764 1.55987e-11 Force max component initial, final = 0.831959 1.03387e-11 Final line search alpha, max atom move = 1 1.03387e-11 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70128 | 0.70128 | 0.70128 | 0.0 | 84.06 Neigh | 0.031262 | 0.031262 | 0.031262 | 0.0 | 3.75 Comm | 0.023535 | 0.023535 | 0.023535 | 0.0 | 2.82 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.0007863 | 0.0007863 | 0.0007863 | 0.0 | 0.09 Other | | 0.07722 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 564462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564462 -410.10388 -410.10388 -296.51928 168.39884 -34.223772 -1023.7329 -410.10388 0 564500 -410.10835 -410.10835 -21.651727 -14.738471 -12.270513 -37.946196 -410.10835 0 564600 -410.1087 -410.1087 -16.393681 -14.633739 -11.783636 -22.763669 -410.1087 0 564700 -410.1087 -410.1087 -1.8755914 -0.87849388 -1.4276225 -3.3206579 -410.1087 0 564800 -410.1087 -410.1087 -0.53519918 -0.54229623 -0.17884603 -0.88445526 -410.1087 0 564900 -410.1087 -410.1087 -1.6844733 -1.5851546 -1.0572468 -2.4110186 -410.1087 0 565000 -410.1087 -410.1087 -0.071068124 -0.060332261 0.086248373 -0.23912048 -410.1087 0 565100 -410.1087 -410.1087 -0.24121023 -0.23714933 -0.16301062 -0.32347073 -410.1087 0 565200 -410.1087 -410.1087 0.0024574962 0.02006497 0.0022216613 -0.014914143 -410.1087 0 565300 -410.1087 -410.1087 1.9004961e-05 1.9153052e-05 2.0634584e-05 1.7227247e-05 -410.1087 0 565351 -410.1087 -410.1087 3.7776975e-05 5.0451458e-05 2.5031475e-05 3.7847991e-05 -410.1087 0 Loop time of 0.998107 on 1 procs for 889 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 = -410.103875196 -410.108704939 -410.108704939 Force two-norm initial, final = 0.925465 5.81858e-08 Force max component initial, final = 0.876747 4.31855e-08 Final line search alpha, max atom move = 1 4.31855e-08 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83022 | 0.83022 | 0.83022 | 0.0 | 83.18 Neigh | 0.045105 | 0.045105 | 0.045105 | 0.0 | 4.52 Comm | 0.029803 | 0.029803 | 0.029803 | 0.0 | 2.99 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00098658 | 0.00098658 | 0.00098658 | 0.0 | 0.10 Other | | 0.09182 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 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 : 565351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565351 -410.19235 -410.19235 -263.71601 174.36876 -17.157472 -948.3593 -410.19235 0 565400 -410.19665 -410.19665 -48.765904 -39.944223 -36.337234 -70.016254 -410.19665 0 565500 -410.19686 -410.19686 0.84733275 -2.0991347 5.0363116 -0.39517872 -410.19686 0 565600 -410.19686 -410.19686 -0.49585721 -3.7128265 0.75339689 1.471858 -410.19686 0 565700 -410.19686 -410.19686 0.38566002 -0.44153101 0.5968916 1.0016195 -410.19686 0 565800 -410.19686 -410.19686 -0.0017568757 -0.087644121 -0.045779936 0.12815343 -410.19686 0 565900 -410.19686 -410.19686 0.0022993427 0.0032278642 0.00098072303 0.0026894408 -410.19686 0 566000 -410.19686 -410.19686 -2.6333321e-06 2.785075e-06 3.2645971e-08 -1.0717717e-05 -410.19686 0 566100 -410.19686 -410.19686 -2.5589939e-06 -1.229596e-06 -3.837185e-06 -2.6102008e-06 -410.19686 0 566157 -410.19686 -410.19686 -3.3653447e-08 2.1575034e-09 -3.9029095e-08 -6.4088748e-08 -410.19686 0 Loop time of 1.06641 on 1 procs for 806 steps with 116 atoms 80.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.19235124 -410.196863018 -410.196863018 Force two-norm initial, final = 0.863977 6.5857e-11 Force max component initial, final = 0.811961 5.48825e-11 Final line search alpha, max atom move = 1 5.48825e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92133 | 0.92133 | 0.92133 | 0.0 | 86.40 Neigh | 0.039469 | 0.039469 | 0.039469 | 0.0 | 3.70 Comm | 0.026376 | 0.026376 | 0.026376 | 0.0 | 2.47 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.01 Modify | 0.00087619 | 0.00087619 | 0.00087619 | 0.0 | 0.08 Other | | 0.0782 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 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 : 566157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566157 -410.27603 -410.27603 -228.01321 151.40525 10.745668 -846.19054 -410.27603 0 566200 -410.27989 -410.27989 101.53126 161.15435 139.04089 4.3985505 -410.27989 0 566300 -410.28003 -410.28003 2.1734891 -1.7272716 -4.149454 12.397193 -410.28003 0 566400 -410.28003 -410.28003 0.26134087 -0.21428433 -0.0091355879 1.0074425 -410.28003 0 566500 -410.28003 -410.28003 0.49428535 0.49905694 0.62487527 0.35892384 -410.28003 0 566600 -410.28003 -410.28003 0.021695488 -0.019696013 -0.034118899 0.11890138 -410.28003 0 566700 -410.28003 -410.28003 0.11830303 0.088512276 0.1240015 0.14239532 -410.28003 0 566776 -410.28003 -410.28003 0.105923 0.10476742 0.14860371 0.064397885 -410.28003 0 Loop time of 0.695446 on 1 procs for 619 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.276031979 -410.280028531 -410.280028531 Force two-norm initial, final = 0.773239 0.00017409 Force max component initial, final = 0.724304 0.000127172 Final line search alpha, max atom move = 1 0.000127172 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56933 | 0.56933 | 0.56933 | 0.0 | 81.87 Neigh | 0.044519 | 0.044519 | 0.044519 | 0.0 | 6.40 Comm | 0.021646 | 0.021646 | 0.021646 | 0.0 | 3.11 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.000664 | 0.000664 | 0.000664 | 0.0 | 0.10 Other | | 0.05916 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 86 Dangerous builds = 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 : 566776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566776 -410.34934 -410.34934 -198.95834 110.21004 -19.857639 -687.22742 -410.34934 0 566800 -410.35187 -410.35187 -28.874744 30.723939 -74.628274 -42.719896 -410.35187 0 566900 -410.35216 -410.35216 3.6318513 -2.0382089 8.3650514 4.5687115 -410.35216 0 567000 -410.35216 -410.35216 -3.6879309 -2.1820398 -6.2547019 -2.627051 -410.35216 0 567100 -410.35216 -410.35216 -1.3774269 -2.0814667 -0.34966439 -1.7011498 -410.35216 0 567200 -410.35216 -410.35216 0.24720571 -0.87376032 0.55753005 1.0578474 -410.35216 0 567300 -410.35216 -410.35216 -0.11997678 -0.26499567 0.027084902 -0.12201957 -410.35216 0 567400 -410.35216 -410.35216 0.0088154047 0.12903419 -0.043426458 -0.059161517 -410.35216 0 567470 -410.35216 -410.35216 0.022815979 0.014280674 0.066807979 -0.012640714 -410.35216 0 Loop time of 0.72793 on 1 procs for 694 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 = -410.349340785 -410.352162162 -410.352162162 Force two-norm initial, final = 0.630918 9.69096e-05 Force max component initial, final = 0.588103 5.7164e-05 Final line search alpha, max atom move = 1 5.7164e-05 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61543 | 0.61543 | 0.61543 | 0.0 | 84.55 Neigh | 0.027735 | 0.027735 | 0.027735 | 0.0 | 3.81 Comm | 0.021091 | 0.021091 | 0.021091 | 0.0 | 2.90 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00071645 | 0.00071645 | 0.00071645 | 0.0 | 0.10 Other | | 0.0628 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 567470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567470 -410.40545 -410.40545 -130.31205 29.097128 65.708232 -485.74151 -410.40545 0 567500 -410.4069 -410.4069 -5.5997104 -8.0061748 -4.9954201 -3.7975364 -410.4069 0 567600 -410.40699 -410.40699 0.32539872 0.48649201 0.89177015 -0.402066 -410.40699 0 567700 -410.40699 -410.40699 -0.10981099 -0.11803763 0.01819946 -0.22959481 -410.40699 0 567800 -410.40699 -410.40699 -0.15973194 -0.12689435 -0.34233949 -0.0099619623 -410.40699 0 567900 -410.40699 -410.40699 0.0034124339 -0.031793314 -0.008547851 0.050578466 -410.40699 0 568000 -410.40699 -410.40699 0.00037748482 0.0013687162 0.00072804642 -0.00096430815 -410.40699 0 568007 -410.40699 -410.40699 -0.00089639961 -0.00067903241 -0.0011089393 -0.00090122709 -410.40699 0 Loop time of 0.573426 on 1 procs for 537 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 = -410.405446497 -410.406985975 -410.406985975 Force two-norm initial, final = 0.447047 1.52187e-06 Force max component initial, final = 0.415603 9.48643e-07 Final line search alpha, max atom move = 1 9.48643e-07 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47906 | 0.47906 | 0.47906 | 0.0 | 83.54 Neigh | 0.027594 | 0.027594 | 0.027594 | 0.0 | 4.81 Comm | 0.016838 | 0.016838 | 0.016838 | 0.0 | 2.94 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.00054526 | 0.00054526 | 0.00054526 | 0.0 | 0.10 Other | | 0.04927 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 568007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568007 -410.43987 -410.43987 -98.383534 -84.671757 91.443007 -301.92185 -410.43987 0 568100 -410.44042 -410.44042 -0.67023369 -0.097787597 -4.4039322 2.4910187 -410.44042 0 568200 -410.44043 -410.44043 -0.4966612 -1.0485684 0.65188867 -1.0933039 -410.44043 0 568300 -410.44043 -410.44043 0.36293599 0.12708884 0.050605889 0.91111323 -410.44043 0 568400 -410.44043 -410.44043 -0.21656671 -0.24412054 -0.17944661 -0.22613298 -410.44043 0 568500 -410.44043 -410.44043 -0.0017669749 -0.0046559482 -0.00051148867 -0.00013348779 -410.44043 0 568600 -410.44043 -410.44043 -0.00031006483 -0.00081996577 8.0380334e-05 -0.00019060907 -410.44043 0 568700 -410.44043 -410.44043 -0.00010597283 -0.00019933379 -3.9556744e-05 -7.9027945e-05 -410.44043 0 568780 -410.44043 -410.44043 1.7622378e-07 3.1245944e-07 1.5839987e-07 5.7812042e-08 -410.44043 0 Loop time of 0.815291 on 1 procs for 773 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 = -410.439868381 -410.440432099 -410.440432099 Force two-norm initial, final = 0.295262 3.07245e-10 Force max component initial, final = 0.258291 2.67289e-10 Final line search alpha, max atom move = 1 2.67289e-10 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70217 | 0.70217 | 0.70217 | 0.0 | 86.13 Neigh | 0.017306 | 0.017306 | 0.017306 | 0.0 | 2.12 Comm | 0.022644 | 0.022644 | 0.022644 | 0.0 | 2.78 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00081038 | 0.00081038 | 0.00081038 | 0.0 | 0.10 Other | | 0.07223 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 36 Dangerous builds = 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 : 568780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568780 -410.44881 -410.44881 -28.474788 -158.16745 153.5135 -80.770415 -410.44881 0 568800 -410.44888 -410.44888 -16.237369 -17.518318 -14.33341 -16.860379 -410.44888 0 568900 -410.44888 -410.44888 -2.7659831 -2.3650395 -0.56956271 -5.363347 -410.44888 0 569000 -410.44888 -410.44888 0.92170254 2.2897524 0.34495942 0.13039584 -410.44888 0 569100 -410.44888 -410.44888 -0.44122414 -0.56112391 -0.68863543 -0.073913075 -410.44888 0 569200 -410.44888 -410.44888 -0.013568972 -0.055035066 -0.11927469 0.13360284 -410.44888 0 569280 -410.44888 -410.44888 -0.0047832884 -0.0045338028 -0.0052427558 -0.0045733067 -410.44888 0 Loop time of 0.515957 on 1 procs for 500 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 = -410.448807278 -410.448884599 -410.448884599 Force two-norm initial, final = 0.203019 7.11097e-06 Force max component initial, final = 0.1353 4.48406e-06 Final line search alpha, max atom move = 1 4.48406e-06 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44522 | 0.44522 | 0.44522 | 0.0 | 86.29 Neigh | 0.010414 | 0.010414 | 0.010414 | 0.0 | 2.02 Comm | 0.014551 | 0.014551 | 0.014551 | 0.0 | 2.82 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00048685 | 0.00048685 | 0.00048685 | 0.0 | 0.09 Other | | 0.04519 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 20 Dangerous builds = 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 : 569280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569280 -410.43321 -410.43321 34.458284 -233.3361 182.56268 154.14827 -410.43321 0 569300 -410.43339 -410.43339 -18.879803 -41.877972 15.642816 -30.404254 -410.43339 0 569400 -410.4334 -410.4334 0.4905776 0.56087913 0.4868149 0.42403878 -410.4334 0 569500 -410.4334 -410.4334 0.11377981 0.12901239 0.16918537 0.04314167 -410.4334 0 569600 -410.4334 -410.4334 1.8281195e-05 0.0031095616 -0.0046822634 0.0016275454 -410.4334 0 569700 -410.4334 -410.4334 -5.9766508e-09 -6.5182854e-07 5.4462561e-07 8.9272987e-08 -410.4334 0 569800 -410.4334 -410.4334 -2.4150951e-09 1.3124235e-09 -8.1723661e-09 -3.8534273e-10 -410.4334 0 569877 -410.4334 -410.4334 -1.7334877e-09 -1.0383068e-09 2.3928112e-09 -6.5549674e-09 -410.4334 0 Loop time of 0.631745 on 1 procs for 597 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 = -410.43320879 -410.433404289 -410.433404289 Force two-norm initial, final = 0.290076 6.49017e-12 Force max component initial, final = 0.199596 5.60682e-12 Final line search alpha, max atom move = 1 5.60682e-12 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54641 | 0.54641 | 0.54641 | 0.0 | 86.49 Neigh | 0.0082519 | 0.0082519 | 0.0082519 | 0.0 | 1.31 Comm | 0.018357 | 0.018357 | 0.018357 | 0.0 | 2.91 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00065184 | 0.00065184 | 0.00065184 | 0.0 | 0.10 Other | | 0.05796 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 16 Dangerous builds = 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 : 569877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569877 -410.39791 -410.39791 60.443369 -292.49118 184.64988 289.1714 -410.39791 0 569900 -410.39851 -410.39851 8.7098214 26.386549 3.0958928 -3.3529776 -410.39851 0 570000 -410.39855 -410.39855 0.083830683 -0.64966982 0.07397106 0.8271908 -410.39855 0 570100 -410.39855 -410.39855 0.2728228 0.51008214 -0.08730605 0.39569232 -410.39855 0 570200 -410.39855 -410.39855 0.25430267 0.19535765 0.48366929 0.083881056 -410.39855 0 570300 -410.39855 -410.39855 -0.018331147 -0.020628182 -0.021971514 -0.012393746 -410.39855 0 570400 -410.39855 -410.39855 0.00034545605 -0.0010171252 0.0016748817 0.0003786117 -410.39855 0 570500 -410.39855 -410.39855 1.1485075e-06 -1.6185603e-06 2.4079902e-06 2.6560926e-06 -410.39855 0 570506 -410.39855 -410.39855 1.2236496e-06 1.6315638e-05 -4.1426246e-06 -8.5020646e-06 -410.39855 0 Loop time of 0.677053 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 = -410.397911967 -410.398548252 -410.398548252 Force two-norm initial, final = 0.399182 1.67444e-08 Force max component initial, final = 0.250206 1.39613e-08 Final line search alpha, max atom move = 1 1.39613e-08 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57644 | 0.57644 | 0.57644 | 0.0 | 85.14 Neigh | 0.02012 | 0.02012 | 0.02012 | 0.0 | 2.97 Comm | 0.019346 | 0.019346 | 0.019346 | 0.0 | 2.86 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00066519 | 0.00066519 | 0.00066519 | 0.0 | 0.10 Other | | 0.06035 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 570506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570506 -410.34923 -410.34923 100.77547 -322.12152 189.82691 434.62102 -410.34923 0 570600 -410.35051 -410.35051 -0.63530496 -0.45579086 -2.6217358 1.1716118 -410.35051 0 570700 -410.35051 -410.35051 -0.52636026 -0.57345648 -0.86565897 -0.13996533 -410.35051 0 570800 -410.35051 -410.35051 -0.19792854 -0.22295204 -0.36948651 -0.0013470705 -410.35051 0 570900 -410.35051 -410.35051 0.00162439 0.012313881 -0.016742431 0.0093017199 -410.35051 0 571000 -410.35051 -410.35051 0.00054648501 0.0023055379 -0.00014055369 -0.00052552916 -410.35051 0 571057 -410.35051 -410.35051 -3.8931059e-05 -3.2144114e-05 -5.935433e-05 -2.5294731e-05 -410.35051 0 Loop time of 0.579693 on 1 procs for 551 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 = -410.349230831 -410.35051141 -410.35051141 Force two-norm initial, final = 0.510733 6.83429e-08 Force max component initial, final = 0.371807 5.07737e-08 Final line search alpha, max atom move = 1 5.07737e-08 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48631 | 0.48631 | 0.48631 | 0.0 | 83.89 Neigh | 0.026238 | 0.026238 | 0.026238 | 0.0 | 4.53 Comm | 0.017128 | 0.017128 | 0.017128 | 0.0 | 2.95 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00055194 | 0.00055194 | 0.00055194 | 0.0 | 0.10 Other | | 0.04937 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 571057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571057 -410.29416 -410.29416 142.13888 -317.44331 193.28855 550.57139 -410.29416 0 571100 -410.29577 -410.29577 -12.053039 -19.481155 -11.355901 -5.3220626 -410.29577 0 571200 -410.29582 -410.29582 -1.7048467 -4.166542 -2.6534476 1.7054495 -410.29582 0 571300 -410.29582 -410.29582 0.7382746 0.23255989 -0.71554811 2.697812 -410.29582 0 571400 -410.29582 -410.29582 -0.020925757 -0.036952119 0.0073970478 -0.0332222 -410.29582 0 571500 -410.29582 -410.29582 2.3323878e-05 7.7865402e-05 5.9563794e-05 -6.7457562e-05 -410.29582 0 571600 -410.29582 -410.29582 3.8763204e-06 1.5968292e-05 -4.8101294e-06 4.7079859e-07 -410.29582 0 571646 -410.29582 -410.29582 -2.0721888e-07 -1.498053e-08 -4.1533635e-07 -1.9133976e-07 -410.29582 0 Loop time of 0.659682 on 1 procs for 589 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 = -410.294163994 -410.295820831 -410.295820831 Force two-norm initial, final = 0.591749 4.21037e-10 Force max component initial, final = 0.471049 3.55342e-10 Final line search alpha, max atom move = 1 3.55342e-10 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55218 | 0.55218 | 0.55218 | 0.0 | 83.70 Neigh | 0.028801 | 0.028801 | 0.028801 | 0.0 | 4.37 Comm | 0.01957 | 0.01957 | 0.01957 | 0.0 | 2.97 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00062871 | 0.00062871 | 0.00062871 | 0.0 | 0.10 Other | | 0.05837 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 571646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571646 -410.23823 -410.23823 176.93615 -291.69983 191.60805 630.90024 -410.23823 0 571700 -410.24007 -410.24007 -8.4192492 -17.899742 -4.1902919 -3.1677135 -410.24007 0 571800 -410.24011 -410.24011 -4.1490682 -8.0004208 0.43332496 -4.8801087 -410.24011 0 571900 -410.24011 -410.24011 -0.39620677 -0.92149523 -0.22343153 -0.043693562 -410.24011 0 572000 -410.24011 -410.24011 -2.6696151 -2.5328692 -3.276451 -2.1995252 -410.24011 0 572100 -410.24011 -410.24011 -0.1630464 -0.25587736 -0.077445964 -0.15581587 -410.24011 0 572200 -410.24011 -410.24011 -0.00066078994 0.0012595526 0.00047523998 -0.0037171624 -410.24011 0 572300 -410.24011 -410.24011 -0.001867586 -0.00050417979 -0.0039378352 -0.0011607429 -410.24011 0 572400 -410.24011 -410.24011 2.2524473e-06 -1.820439e-05 -1.0887882e-05 3.5849614e-05 -410.24011 0 572434 -410.24011 -410.24011 2.2906624e-08 3.2798198e-08 9.5466907e-08 -5.9545232e-08 -410.24011 0 Loop time of 0.862389 on 1 procs for 788 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.238228051 -410.240110313 -410.240110313 Force two-norm initial, final = 0.640538 1.01525e-10 Force max component initial, final = 0.539839 8.16911e-11 Final line search alpha, max atom move = 1 8.16911e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71712 | 0.71712 | 0.71712 | 0.0 | 83.15 Neigh | 0.044558 | 0.044558 | 0.044558 | 0.0 | 5.17 Comm | 0.024987 | 0.024987 | 0.024987 | 0.0 | 2.90 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00078559 | 0.00078559 | 0.00078559 | 0.0 | 0.09 Other | | 0.0748 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 70 Dangerous builds = 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 : 572434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572434 -410.18643 -410.18643 164.23161 -256.21616 165.56634 583.34465 -410.18643 0 572500 -410.18801 -410.18801 -15.683281 -46.049993 -10.924053 9.9242032 -410.18801 0 572600 -410.18803 -410.18803 0.18659157 -2.2070634 0.15847964 2.6083584 -410.18803 0 572700 -410.18803 -410.18803 -0.14194288 -1.1299868 0.60574496 0.098413206 -410.18803 0 572800 -410.18803 -410.18803 -1.2275271 -1.5710833 -0.78113451 -1.3303635 -410.18803 0 572900 -410.18803 -410.18803 -0.038085167 -0.032710191 -0.061186931 -0.020358378 -410.18803 0 573000 -410.18803 -410.18803 0.0024464909 0.0034986045 0.0024691134 0.001371755 -410.18803 0 573100 -410.18803 -410.18803 -0.00029874006 -0.00032101446 -0.00016507879 -0.00041012694 -410.18803 0 573200 -410.18803 -410.18803 -6.9463169e-09 2.6444501e-07 -3.162019e-07 3.0917939e-08 -410.18803 0 573300 -410.18803 -410.18803 -2.0331566e-10 -5.1968992e-10 1.0762018e-10 -1.9787722e-10 -410.18803 0 573306 -410.18803 -410.18803 6.8720853e-10 -2.0268162e-09 1.1340978e-09 2.9543441e-09 -410.18803 0 Loop time of 1.27365 on 1 procs for 872 steps with 116 atoms 71.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.186431582 -410.188029147 -410.188029147 Force two-norm initial, final = 0.585486 3.64178e-12 Force max component initial, final = 0.499223 2.528e-12 Final line search alpha, max atom move = 1 2.528e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1144 | 1.1144 | 1.1144 | 0.0 | 87.50 Neigh | 0.036764 | 0.036764 | 0.036764 | 0.0 | 2.89 Comm | 0.029276 | 0.029276 | 0.029276 | 0.0 | 2.30 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.02 Modify | 0.00090456 | 0.00090456 | 0.00090456 | 0.0 | 0.07 Other | | 0.0921 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 68 Dangerous builds = 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 : 573306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573306 -410.14257 -410.14257 185.5036 -123.89224 151.35887 529.04419 -410.14257 0 573400 -410.14386 -410.14386 -5.1274979 -7.1450257 -2.7949166 -5.4425515 -410.14386 0 573500 -410.14386 -410.14386 1.7446158 2.2099817 1.1094538 1.9144119 -410.14386 0 573600 -410.14386 -410.14386 -0.016189997 -0.0078679444 -0.020511135 -0.02019091 -410.14386 0 573700 -410.14386 -410.14386 -6.5730672e-06 -0.0002566869 -0.00011681227 0.00035377996 -410.14386 0 573800 -410.14386 -410.14386 1.9845179e-07 1.7324658e-07 1.6943369e-07 2.526751e-07 -410.14386 0 573900 -410.14386 -410.14386 -1.6964917e-10 1.5318863e-09 -3.3200701e-09 1.2792363e-09 -410.14386 0 573924 -410.14386 -410.14386 -9.2225137e-10 -1.2119105e-09 -3.3815314e-09 1.8266878e-09 -410.14386 0 Loop time of 0.744917 on 1 procs for 618 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.142574929 -410.143863791 -410.143863791 Force two-norm initial, final = 0.503537 4.18824e-12 Force max component initial, final = 0.452817 2.89464e-12 Final line search alpha, max atom move = 1 2.89464e-12 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59615 | 0.59615 | 0.59615 | 0.0 | 80.03 Neigh | 0.026663 | 0.026663 | 0.026663 | 0.0 | 3.58 Comm | 0.033961 | 0.033961 | 0.033961 | 0.0 | 4.56 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00063634 | 0.00063634 | 0.00063634 | 0.0 | 0.09 Other | | 0.08739 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 573924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573924 -410.10919 -410.10919 107.75899 -164.90061 99.002481 389.1751 -410.10919 0 574000 -410.10988 -410.10988 10.2097 4.286224 16.297802 10.045075 -410.10988 0 574100 -410.10988 -410.10988 -1.1132776 -2.806245 -0.26202043 -0.27156748 -410.10988 0 574200 -410.10988 -410.10988 -0.29266546 0.10552595 -0.39378899 -0.58973335 -410.10988 0 574300 -410.10988 -410.10988 -0.024408885 0.74781495 -0.037136542 -0.78390506 -410.10988 0 574357 -410.10988 -410.10988 0.016819145 0.090948719 0.026267814 -0.066759098 -410.10988 0 Loop time of 0.450933 on 1 procs for 433 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.109188701 -410.109882816 -410.109882816 Force two-norm initial, final = 0.385913 9.96743e-05 Force max component initial, final = 0.333155 7.7874e-05 Final line search alpha, max atom move = 1 7.7874e-05 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3782 | 0.3782 | 0.3782 | 0.0 | 83.87 Neigh | 0.019894 | 0.019894 | 0.019894 | 0.0 | 4.41 Comm | 0.013691 | 0.013691 | 0.013691 | 0.0 | 3.04 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.02 Modify | 0.00046349 | 0.00046349 | 0.00046349 | 0.0 | 0.10 Other | | 0.03861 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 574357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574357 -410.08628 -410.08628 74.610819 -101.42682 63.849481 261.4098 -410.08628 0 574400 -410.08658 -410.08658 2.5034786 2.9042258 3.2238522 1.3823578 -410.08658 0 574500 -410.08659 -410.08659 -0.07201453 0.3501098 -0.15559448 -0.41055892 -410.08659 0 574600 -410.08659 -410.08659 0.3107556 0.30974948 0.50399564 0.11852168 -410.08659 0 574700 -410.08659 -410.08659 -0.12547032 -0.10849882 -0.31714784 0.049235689 -410.08659 0 574800 -410.08659 -410.08659 0.0032705187 0.0048787714 0.0052414853 -0.00030870068 -410.08659 0 574900 -410.08659 -410.08659 4.3513907e-06 -0.00018723661 3.4711196e-05 0.00016557959 -410.08659 0 574912 -410.08659 -410.08659 2.1678488e-05 -7.5818893e-05 -0.00015742925 0.00029828361 -410.08659 0 Loop time of 0.570653 on 1 procs for 555 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.0862778 -410.086592472 -410.086592472 Force two-norm initial, final = 0.255809 2.99536e-07 Force max component initial, final = 0.223803 2.5536e-07 Final line search alpha, max atom move = 1 2.5536e-07 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48536 | 0.48536 | 0.48536 | 0.0 | 85.05 Neigh | 0.017516 | 0.017516 | 0.017516 | 0.0 | 3.07 Comm | 0.01651 | 0.01651 | 0.01651 | 0.0 | 2.89 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00051093 | 0.00051093 | 0.00051093 | 0.0 | 0.09 Other | | 0.05063 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 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 : 574912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574912 -410.07584 -410.07584 79.44946 57.618172 31.900176 148.83003 -410.07584 0 575000 -410.07595 -410.07595 0.53696172 1.9097213 -0.0622617 -0.23657447 -410.07595 0 575100 -410.07595 -410.07595 0.58389623 -0.089542453 1.0247945 0.81643661 -410.07595 0 575200 -410.07595 -410.07595 0.48679369 0.93918693 -0.082075634 0.60326976 -410.07595 0 575300 -410.07595 -410.07595 -0.039724539 -0.017061588 -0.032645919 -0.069466111 -410.07595 0 575400 -410.07595 -410.07595 0.026610879 -0.092199252 0.10203816 0.069993732 -410.07595 0 575417 -410.07595 -410.07595 0.0063865066 0.0025027811 0.00850034 0.0081563988 -410.07595 0 Loop time of 0.532934 on 1 procs for 505 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 = -410.075842166 -410.075948855 -410.075948855 Force two-norm initial, final = 0.144962 1.50323e-05 Force max component initial, final = 0.127428 7.27857e-06 Final line search alpha, max atom move = 1 7.27857e-06 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4571 | 0.4571 | 0.4571 | 0.0 | 85.77 Neigh | 0.01255 | 0.01255 | 0.01255 | 0.0 | 2.35 Comm | 0.014976 | 0.014976 | 0.014976 | 0.0 | 2.81 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00059319 | 0.00059319 | 0.00059319 | 0.0 | 0.11 Other | | 0.0476 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 26 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 : 575417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575417 -410.07765 -410.07765 -25.707576 -33.514719 -8.1540455 -35.453962 -410.07765 0 575500 -410.07767 -410.07767 0.29761949 -2.0900476 4.7784314 -1.7955254 -410.07767 0 575600 -410.07767 -410.07767 0.23853625 -0.43017308 1.1252256 0.020556182 -410.07767 0 575700 -410.07767 -410.07767 -0.099657087 0.23283271 0.26880756 -0.80061154 -410.07767 0 575800 -410.07767 -410.07767 -0.39547981 -0.56326699 -0.63282873 0.0096562913 -410.07767 0 575900 -410.07767 -410.07767 0.0079580305 0.001185645 0.046728485 -0.024040038 -410.07767 0 576000 -410.07767 -410.07767 -0.0014325533 -0.0056708893 0.0083056869 -0.0069324575 -410.07767 0 576100 -410.07767 -410.07767 -0.0010720858 -0.00133163 5.958632e-05 -0.0019442136 -410.07767 0 576200 -410.07767 -410.07767 1.4079094e-09 2.5528429e-08 1.547947e-08 -3.6784172e-08 -410.07767 0 576298 -410.07767 -410.07767 1.6192904e-09 2.5194447e-09 8.4805122e-10 1.4903753e-09 -410.07767 0 Loop time of 0.923901 on 1 procs for 881 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 = -410.077652782 -410.077673393 -410.077673393 Force two-norm initial, final = 0.045984 3.92055e-12 Force max component initial, final = 0.0303576 2.15728e-12 Final line search alpha, max atom move = 1 2.15728e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8081 | 0.8081 | 0.8081 | 0.0 | 87.47 Neigh | 0.0050416 | 0.0050416 | 0.0050416 | 0.0 | 0.55 Comm | 0.025177 | 0.025177 | 0.025177 | 0.0 | 2.73 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00099039 | 0.00099039 | 0.00099039 | 0.0 | 0.11 Other | | 0.08445 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 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 : 576298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576298 -410.09211 -410.09211 -71.292403 15.8177 -44.875706 -184.8192 -410.09211 0 576300 -410.09212 -410.09212 -18.159073 -36.570465 -31.26513 13.358377 -410.09212 0 576400 -410.09227 -410.09227 1.2834619 2.9097111 -4.0051738 4.9458486 -410.09227 0 576500 -410.09227 -410.09227 0.37197722 -1.6792472 1.1845364 1.6106425 -410.09227 0 576600 -410.09227 -410.09227 0.16724226 1.4674204 -0.21091342 -0.75478021 -410.09227 0 576700 -410.09227 -410.09227 -0.002706281 0.0078018234 0.035694593 -0.051615259 -410.09227 0 576800 -410.09227 -410.09227 -0.0032014452 -0.0033050105 0.0029975056 -0.0092968306 -410.09227 0 576900 -410.09227 -410.09227 -9.5504157e-05 -9.5174033e-05 -5.2851583e-05 -0.00013848685 -410.09227 0 577000 -410.09227 -410.09227 -1.6229669e-06 -2.0843268e-06 -2.0587625e-06 -7.2581145e-07 -410.09227 0 577004 -410.09227 -410.09227 4.2290979e-06 3.6312497e-06 4.9898786e-06 4.0661654e-06 -410.09227 0 Loop time of 0.739655 on 1 procs for 706 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 = -410.092107094 -410.092274873 -410.092274873 Force two-norm initial, final = 0.171066 6.33727e-09 Force max component initial, final = 0.158249 4.27226e-09 Final line search alpha, max atom move = 1 4.27226e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63924 | 0.63924 | 0.63924 | 0.0 | 86.42 Neigh | 0.013185 | 0.013185 | 0.013185 | 0.0 | 1.78 Comm | 0.020696 | 0.020696 | 0.020696 | 0.0 | 2.80 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.02 Modify | 0.0011046 | 0.0011046 | 0.0011046 | 0.0 | 0.15 Other | | 0.06527 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 26 Dangerous builds = 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 : 577004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577004 -410.11834 -410.11834 -31.725059 146.03418 -57.95859 -183.25077 -410.11834 0 577100 -410.11864 -410.11864 3.1751306 1.3934299 1.1858448 6.9461171 -410.11864 0 577200 -410.11864 -410.11864 1.0025465 0.73263081 2.5052812 -0.23027268 -410.11864 0 577300 -410.11864 -410.11864 0.73619615 -0.28884736 1.8861477 0.61128811 -410.11864 0 577400 -410.11864 -410.11864 -0.080765044 -0.043315283 0.04810487 -0.24708472 -410.11864 0 577500 -410.11864 -410.11864 -0.0047936858 -0.0068999665 -0.012586368 0.005105277 -410.11864 0 577600 -410.11864 -410.11864 -0.00018716937 0.00027113285 -0.0015605275 0.00072788657 -410.11864 0 577700 -410.11864 -410.11864 -9.2040865e-05 -6.0483747e-05 -0.00010941473 -0.00010622412 -410.11864 0 577800 -410.11864 -410.11864 1.8763773e-08 2.4929651e-08 3.6022219e-08 -4.6605497e-09 -410.11864 0 577833 -410.11864 -410.11864 -7.9566709e-10 -5.7930173e-10 -4.0482717e-09 2.2405721e-09 -410.11864 0 Loop time of 0.867901 on 1 procs for 829 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 = -410.11834453 -410.118643685 -410.118643685 Force two-norm initial, final = 0.219284 8.56444e-12 Force max component initial, final = 0.156896 3.46608e-12 Final line search alpha, max atom move = 1 3.46608e-12 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75219 | 0.75219 | 0.75219 | 0.0 | 86.67 Neigh | 0.0098333 | 0.0098333 | 0.0098333 | 0.0 | 1.13 Comm | 0.024856 | 0.024856 | 0.024856 | 0.0 | 2.86 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.0010014 | 0.0010014 | 0.0010014 | 0.0 | 0.12 Other | | 0.07987 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 577833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577833 -410.15478 -410.15478 -96.46067 145.72604 -100.66909 -334.43895 -410.15478 0 577900 -410.15554 -410.15554 -5.5064263 -17.406925 1.4703586 -0.58271222 -410.15554 0 578000 -410.15556 -410.15556 -0.21255139 -0.24174032 1.1641517 -1.5600656 -410.15556 0 578100 -410.15556 -410.15556 -2.2452468 -3.7596867 -1.1387581 -1.8372956 -410.15556 0 578200 -410.15556 -410.15556 -0.081457226 -0.11333567 -0.042014665 -0.089021338 -410.15556 0 578300 -410.15556 -410.15556 -0.15045333 -0.13382865 0.028003327 -0.34553467 -410.15556 0 578400 -410.15556 -410.15556 -0.46486628 -0.037381467 -0.57895452 -0.77826285 -410.15556 0 578500 -410.15556 -410.15556 -0.17934396 0.15127721 -0.45044148 -0.23886762 -410.15556 0 578600 -410.15556 -410.15556 -0.0070633019 0.0010956042 -0.017368638 -0.0049168724 -410.15556 0 578657 -410.15556 -410.15556 0.014015427 0.011613939 0.0049630482 0.025469295 -410.15556 0 Loop time of 0.86338 on 1 procs for 824 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 = -410.154783777 -410.155559764 -410.155559764 Force two-norm initial, final = 0.342431 2.44597e-05 Force max component initial, final = 0.286329 2.18068e-05 Final line search alpha, max atom move = 1 2.18068e-05 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72644 | 0.72644 | 0.72644 | 0.0 | 84.14 Neigh | 0.033145 | 0.033145 | 0.033145 | 0.0 | 3.84 Comm | 0.025388 | 0.025388 | 0.025388 | 0.0 | 2.94 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00082731 | 0.00082731 | 0.00082731 | 0.0 | 0.10 Other | | 0.07743 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 578657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578657 -410.20105 -410.20105 -149.14696 179.12698 -140.29885 -486.269 -410.20105 0 578700 -410.20229 -410.20229 -4.4779228 -6.8751432 -6.2182358 -0.34038934 -410.20229 0 578800 -410.20232 -410.20232 0.1515486 -0.030392852 -0.38434221 0.86938087 -410.20232 0 578900 -410.20232 -410.20232 0.35957123 -0.0036245019 -0.058111275 1.1404495 -410.20232 0 579000 -410.20232 -410.20232 0.11704324 0.078716831 0.21510871 0.057304183 -410.20232 0 579100 -410.20232 -410.20232 0.1032972 0.14017898 0.085144815 0.084567795 -410.20232 0 579200 -410.20232 -410.20232 0.00067109696 0.0011700935 0.00033512453 0.0005080728 -410.20232 0 579300 -410.20232 -410.20232 1.7628189e-06 2.6108818e-06 8.4454298e-07 1.833032e-06 -410.20232 0 579400 -410.20232 -410.20232 3.2328131e-09 6.6327616e-09 1.0416115e-08 -7.3504369e-09 -410.20232 0 579433 -410.20232 -410.20232 -3.2954874e-10 -4.0135491e-09 -3.1171289e-09 6.1420318e-09 -410.20232 0 Loop time of 0.839824 on 1 procs for 776 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 = -410.201053358 -410.202323364 -410.202323364 Force two-norm initial, final = 0.480174 8.18763e-12 Force max component initial, final = 0.416276 5.25841e-12 Final line search alpha, max atom move = 1 5.25841e-12 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7122 | 0.7122 | 0.7122 | 0.0 | 84.80 Neigh | 0.026936 | 0.026936 | 0.026936 | 0.0 | 3.21 Comm | 0.024707 | 0.024707 | 0.024707 | 0.0 | 2.94 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.02 Modify | 0.00083709 | 0.00083709 | 0.00083709 | 0.0 | 0.10 Other | | 0.07495 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 579433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579433 -410.25317 -410.25317 -152.67512 257.57249 -162.90465 -552.69319 -410.25317 0 579500 -410.25474 -410.25474 -13.93106 -60.569009 20.350719 -1.5748917 -410.25474 0 579600 -410.2548 -410.2548 0.29237003 4.9764117 8.0329431 -12.132245 -410.2548 0 579700 -410.2548 -410.2548 -0.24796505 1.8745029 -0.25544932 -2.3629488 -410.2548 0 579800 -410.2548 -410.2548 -0.36170631 -0.58009061 -0.14679055 -0.35823778 -410.2548 0 579900 -410.2548 -410.2548 -0.052816018 -0.11621358 -0.050196757 0.0079622794 -410.2548 0 580000 -410.2548 -410.2548 -0.094796626 -0.010581197 -0.1495483 -0.12426039 -410.2548 0 580100 -410.2548 -410.2548 -0.026285609 -0.015056641 -0.039696749 -0.024103439 -410.2548 0 580139 -410.2548 -410.2548 0.0026099189 0.0023811571 0.0030603632 0.0023882365 -410.2548 0 Loop time of 1.02697 on 1 procs for 706 steps with 116 atoms 71.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.253168365 -410.254801635 -410.254801635 Force two-norm initial, final = 0.561531 2.46885e-05 Force max component initial, final = 0.473074 5.44411e-06 Final line search alpha, max atom move = 1 5.44411e-06 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87257 | 0.87257 | 0.87257 | 0.0 | 84.97 Neigh | 0.046596 | 0.046596 | 0.046596 | 0.0 | 4.54 Comm | 0.021542 | 0.021542 | 0.021542 | 0.0 | 2.10 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00072765 | 0.00072765 | 0.00072765 | 0.0 | 0.07 Other | | 0.08541 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 580139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580139 -410.30798 -410.30798 -189.57046 262.23256 -186.4312 -644.51275 -410.30798 0 580200 -410.30993 -410.30993 70.318091 113.08465 55.827818 42.041803 -410.30993 0 580300 -410.30998 -410.30998 1.6177141 1.7630805 -0.50253883 3.5926005 -410.30998 0 580400 -410.30998 -410.30998 1.2165262 2.7307242 1.1898852 -0.27103083 -410.30998 0 580500 -410.30998 -410.30998 0.072310651 0.46379811 -0.35366161 0.10679545 -410.30998 0 580600 -410.30998 -410.30998 0.02328703 0.0018049691 0.058501377 0.0095547454 -410.30998 0 580700 -410.30998 -410.30998 0.005432672 0.028608828 0.013523361 -0.025834173 -410.30998 0 580800 -410.30998 -410.30998 0.00018244599 0.00043229098 -4.4404257e-05 0.00015945126 -410.30998 0 580870 -410.30998 -410.30998 0.00015063163 -0.00024238799 -0.00022646484 0.00092074774 -410.30998 0 Loop time of 0.741966 on 1 procs for 731 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 = -410.307979869 -410.309978255 -410.309978255 Force two-norm initial, final = 0.638038 8.39622e-07 Force max component initial, final = 0.551583 7.88108e-07 Final line search alpha, max atom move = 1 7.88108e-07 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62937 | 0.62937 | 0.62937 | 0.0 | 84.82 Neigh | 0.025805 | 0.025805 | 0.025805 | 0.0 | 3.48 Comm | 0.020558 | 0.020558 | 0.020558 | 0.0 | 2.77 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00062943 | 0.00062943 | 0.00062943 | 0.0 | 0.08 Other | | 0.06547 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 58 Dangerous builds = 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 : 580870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580870 -410.361 -410.361 -185.71892 270.31828 -201.67966 -625.79538 -410.361 0 580900 -410.3627 -410.3627 -28.160211 -137.68113 -5.7467714 58.94727 -410.3627 0 581000 -410.36283 -410.36283 2.9811912 5.4247144 0.50892922 3.0099299 -410.36283 0 581100 -410.36283 -410.36283 1.0684579 2.15778 1.9698382 -0.92224459 -410.36283 0 581200 -410.36283 -410.36283 -0.027688328 0.42334705 0.08615914 -0.59257117 -410.36283 0 581300 -410.36283 -410.36283 -0.0069873149 -0.16466144 0.10377699 0.039922504 -410.36283 0 581400 -410.36283 -410.36283 0.00030183335 0.00010361015 0.00058560878 0.00021628112 -410.36283 0 581500 -410.36283 -410.36283 0.00023854394 9.1573945e-05 0.00018832807 0.00043572982 -410.36283 0 581600 -410.36283 -410.36283 1.1099036e-06 1.2017389e-06 1.2116616e-06 9.1631039e-07 -410.36283 0 581700 -410.36283 -410.36283 1.0387241e-09 4.1450989e-09 3.4310459e-10 -1.3720311e-09 -410.36283 0 581753 -410.36283 -410.36283 -1.6169151e-09 -1.9476252e-09 -1.0285595e-09 -1.8745605e-09 -410.36283 0 Loop time of 1.14531 on 1 procs for 883 steps with 116 atoms 80.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.360996948 -410.362831806 -410.362831806 Force two-norm initial, final = 0.628506 2.97183e-12 Force max component initial, final = 0.535469 1.66578e-12 Final line search alpha, max atom move = 1 1.66578e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99733 | 0.99733 | 0.99733 | 0.0 | 87.08 Neigh | 0.031303 | 0.031303 | 0.031303 | 0.0 | 2.73 Comm | 0.03123 | 0.03123 | 0.03123 | 0.0 | 2.73 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.02 Modify | 0.0009253 | 0.0009253 | 0.0009253 | 0.0 | 0.08 Other | | 0.08432 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 63 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 : 581753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581753 -410.40481 -410.40481 -127.64872 280.92498 -202.69616 -461.17498 -410.40481 0 581800 -410.40591 -410.40591 40.770726 -50.145043 104.67126 67.785963 -410.40591 0 581900 -410.40596 -410.40596 -1.6872478 0.32160811 -3.1571423 -2.2262093 -410.40596 0 582000 -410.40596 -410.40596 -1.1427224 -0.58920111 -1.5964538 -1.2425123 -410.40596 0 582100 -410.40596 -410.40596 -0.49530424 -0.096848886 -0.76699297 -0.62207085 -410.40596 0 582200 -410.40596 -410.40596 0.85746732 0.75859319 0.98749803 0.82631073 -410.40596 0 582300 -410.40596 -410.40596 -0.059726801 -0.17124627 -0.036377861 0.028443726 -410.40596 0 582400 -410.40596 -410.40596 0.01876875 0.020065453 0.048311084 -0.012070288 -410.40596 0 582500 -410.40596 -410.40596 2.4181006e-05 -0.00010375132 4.0724577e-05 0.00013556976 -410.40596 0 582600 -410.40596 -410.40596 7.2794749e-07 1.1076517e-06 7.6714646e-07 3.0904432e-07 -410.40596 0 582700 -410.40596 -410.40596 -1.247111e-08 1.2913914e-08 -1.5979623e-07 1.0946899e-07 -410.40596 0 582800 -410.40596 -410.40596 -4.79018e-09 -5.5868164e-09 -1.1788818e-08 3.0050942e-09 -410.40596 0 582809 -410.40596 -410.40596 5.3573047e-09 -4.4297019e-09 2.0604728e-08 -1.0311144e-10 -410.40596 0 Loop time of 1.19945 on 1 procs for 1056 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.404810879 -410.405960697 -410.405960697 Force two-norm initial, final = 0.509805 1.80945e-11 Force max component initial, final = 0.394549 1.76288e-11 Final line search alpha, max atom move = 1 1.76288e-11 Iterations, force evaluations = 1056 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0304 | 1.0304 | 1.0304 | 0.0 | 85.91 Neigh | 0.026652 | 0.026652 | 0.026652 | 0.0 | 2.22 Comm | 0.031022 | 0.031022 | 0.031022 | 0.0 | 2.59 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.02 Modify | 0.0011353 | 0.0011353 | 0.0011353 | 0.0 | 0.09 Other | | 0.11 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 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 : 582809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582809 -410.43226 -410.43226 -75.690893 249.89679 -190.83895 -286.13052 -410.43226 0 582900 -410.43275 -410.43275 -20.858226 -13.700837 -29.385623 -19.488216 -410.43275 0 583000 -410.43275 -410.43275 0.041118701 0.10915289 0.073425176 -0.059221961 -410.43275 0 583100 -410.43275 -410.43275 0.019191834 0.049598222 0.1063538 -0.098376518 -410.43275 0 583200 -410.43275 -410.43275 -0.0021218537 -0.0023730391 -0.0019084637 -0.0020840583 -410.43275 0 583295 -410.43275 -410.43275 1.2972952e-07 4.0738208e-08 4.8400751e-07 -1.3555716e-07 -410.43275 0 Loop time of 0.641475 on 1 procs for 486 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.432261167 -410.432747433 -410.432747433 Force two-norm initial, final = 0.372777 4.33761e-10 Force max component initial, final = 0.244767 4.14079e-10 Final line search alpha, max atom move = 1 4.14079e-10 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52433 | 0.52433 | 0.52433 | 0.0 | 81.74 Neigh | 0.01857 | 0.01857 | 0.01857 | 0.0 | 2.89 Comm | 0.03071 | 0.03071 | 0.03071 | 0.0 | 4.79 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00047731 | 0.00047731 | 0.00047731 | 0.0 | 0.07 Other | | 0.06731 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 40 Dangerous builds = 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 : 583295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583295 -410.43814 -410.43814 -5.9068187 208.11316 -178.92827 -46.905341 -410.43814 0 583300 -410.43819 -410.43819 -26.886478 -67.763237 -50.387572 37.491374 -410.43819 0 583400 -410.43821 -410.43821 -0.74096193 1.9205077 -2.5962957 -1.5470978 -410.43821 0 583500 -410.43821 -410.43821 -0.20465189 0.41755967 -0.15703628 -0.87447908 -410.43821 0 583600 -410.43821 -410.43821 -0.5041861 -0.95458884 -0.11985909 -0.43811039 -410.43821 0 583700 -410.43821 -410.43821 -0.34699503 -0.36501289 -0.3642212 -0.311751 -410.43821 0 583800 -410.43821 -410.43821 0.0068355414 -0.010399086 0.018491021 0.012414688 -410.43821 0 583883 -410.43821 -410.43821 -0.00032108294 -0.00028329929 -0.00031529682 -0.0003646527 -410.43821 0 Loop time of 0.755629 on 1 procs for 588 steps with 116 atoms 69.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.438136819 -410.438214866 -410.438214866 Force two-norm initial, final = 0.239723 4.79278e-07 Force max component initial, final = 0.178017 3.11926e-07 Final line search alpha, max atom move = 1 3.11926e-07 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65352 | 0.65352 | 0.65352 | 0.0 | 86.49 Neigh | 0.014774 | 0.014774 | 0.014774 | 0.0 | 1.96 Comm | 0.015004 | 0.015004 | 0.015004 | 0.0 | 1.99 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.01 Modify | 0.0005362 | 0.0005362 | 0.0005362 | 0.0 | 0.07 Other | | 0.0717 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 583883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583883 -410.41998 -410.41998 63.981288 133.6418 -147.19985 205.50192 -410.41998 0 583900 -410.42019 -410.42019 -30.07954 -34.920033 -10.116991 -45.201595 -410.42019 0 584000 -410.42022 -410.42022 -0.16063142 -0.10446698 -1.5238767 1.1464494 -410.42022 0 584100 -410.42022 -410.42022 0.6759112 0.3670704 0.43958443 1.2210787 -410.42022 0 584200 -410.42022 -410.42022 0.32176888 0.28476047 0.32966905 0.35087713 -410.42022 0 584300 -410.42022 -410.42022 0.026535018 0.077502822 0.013086477 -0.010984244 -410.42022 0 584400 -410.42022 -410.42022 0.0004482662 0.00098140232 -0.0010160013 0.0013793976 -410.42022 0 584500 -410.42022 -410.42022 -5.8378728e-06 -0.00014944579 1.7946331e-05 0.00011398584 -410.42022 0 584560 -410.42022 -410.42022 9.619046e-07 -1.9290346e-06 1.0821499e-05 -6.0067508e-06 -410.42022 0 Loop time of 0.657624 on 1 procs for 677 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.419981282 -410.420223325 -410.420223325 Force two-norm initial, final = 0.251394 1.07506e-08 Force max component initial, final = 0.175783 9.25826e-09 Final line search alpha, max atom move = 1 9.25826e-09 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56712 | 0.56712 | 0.56712 | 0.0 | 86.24 Neigh | 0.013053 | 0.013053 | 0.013053 | 0.0 | 1.98 Comm | 0.01864 | 0.01864 | 0.01864 | 0.0 | 2.83 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.00065494 | 0.00065494 | 0.00065494 | 0.0 | 0.10 Other | | 0.05802 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 584560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584560 -410.3785 -410.3785 131.50501 70.739827 -66.874611 390.64982 -410.3785 0 584600 -410.37947 -410.37947 1.9619311 51.679319 -19.725482 -26.068044 -410.37947 0 584700 -410.3795 -410.3795 4.7320422 1.033058 6.7173351 6.4457336 -410.3795 0 584800 -410.3795 -410.3795 4.1940429 4.6083942 1.7300712 6.2436633 -410.3795 0 584900 -410.3795 -410.3795 1.5460942 1.4069688 1.3969483 1.8343655 -410.3795 0 585000 -410.3795 -410.3795 0.36773539 -1.4452006 0.80611754 1.7422892 -410.3795 0 585100 -410.3795 -410.3795 0.00096142462 -0.00015073241 -0.0078620154 0.010897022 -410.3795 0 585154 -410.3795 -410.3795 0.039191246 0.027744721 0.040963571 0.048865448 -410.3795 0 Loop time of 0.717245 on 1 procs for 594 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.378501314 -410.379504214 -410.379504214 Force two-norm initial, final = 0.368618 5.98867e-05 Force max component initial, final = 0.334175 4.1798e-05 Final line search alpha, max atom move = 1 4.1798e-05 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61725 | 0.61725 | 0.61725 | 0.0 | 86.06 Neigh | 0.023371 | 0.023371 | 0.023371 | 0.0 | 3.26 Comm | 0.016497 | 0.016497 | 0.016497 | 0.0 | 2.30 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 0.07 Other | | 0.0595 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 52 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 585154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585154 -410.31565 -410.31565 198.0215 -53.872753 -44.906048 692.8433 -410.31565 0 585200 -410.31799 -410.31799 -1.0634746 22.905504 -17.543631 -8.5522974 -410.31799 0 585300 -410.31806 -410.31806 -0.38366342 3.3967528 0.68230197 -5.230045 -410.31806 0 585400 -410.31806 -410.31806 0.83282588 0.76657065 0.91833772 0.81356926 -410.31806 0 585500 -410.31806 -410.31806 -0.0034039761 -0.013506532 -0.020887265 0.024181869 -410.31806 0 585600 -410.31806 -410.31806 1.2438921e-06 1.6396027e-06 4.6470147e-06 -2.554941e-06 -410.31806 0 585700 -410.31806 -410.31806 1.1002916e-08 1.361373e-08 -2.5344631e-09 2.1929479e-08 -410.31806 0 585800 -410.31806 -410.31806 -2.1098029e-09 4.884519e-10 -1.5234796e-09 -5.2943809e-09 -410.31806 0 585813 -410.31806 -410.31806 3.4248946e-09 5.2105056e-09 1.0387743e-09 4.0254038e-09 -410.31806 0 Loop time of 0.662279 on 1 procs for 659 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 = -410.315648664 -410.31805684 -410.31805684 Force two-norm initial, final = 0.627684 5.9157e-12 Force max component initial, final = 0.592743 4.4591e-12 Final line search alpha, max atom move = 1 4.4591e-12 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56233 | 0.56233 | 0.56233 | 0.0 | 84.91 Neigh | 0.023265 | 0.023265 | 0.023265 | 0.0 | 3.51 Comm | 0.019053 | 0.019053 | 0.019053 | 0.0 | 2.88 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00060582 | 0.00060582 | 0.00060582 | 0.0 | 0.09 Other | | 0.05691 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 585813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585813 -410.2378 -410.2378 271.45609 -119.38696 38.429091 895.32614 -410.2378 0 585900 -410.2416 -410.2416 12.31638 10.129154 6.7863993 20.033586 -410.2416 0 586000 -410.24161 -410.24161 -1.3859737 -1.5489999 -2.3531775 -0.25574376 -410.24161 0 586100 -410.24162 -410.24162 0.14949149 0.36935876 0.41269722 -0.33358149 -410.24162 0 586200 -410.24162 -410.24162 -0.0019995693 -0.0050150171 -0.00034115473 -0.00064253596 -410.24162 0 586210 -410.24162 -410.24162 0.0053685986 0.0065253718 0.0032042442 0.0063761798 -410.24162 0 Loop time of 0.401161 on 1 procs for 397 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.237798642 -410.241615267 -410.241615267 Force two-norm initial, final = 0.812959 8.54866e-06 Force max component initial, final = 0.766098 5.58599e-06 Final line search alpha, max atom move = 1 5.58599e-06 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3223 | 0.3223 | 0.3223 | 0.0 | 80.34 Neigh | 0.033908 | 0.033908 | 0.033908 | 0.0 | 8.45 Comm | 0.012407 | 0.012407 | 0.012407 | 0.0 | 3.09 Output | 7.0572e-05 | 7.0572e-05 | 7.0572e-05 | 0.0 | 0.02 Modify | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.10 Other | | 0.03209 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 586210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586210 -410.15205 -410.15205 272.95601 -176.29994 1.4229228 993.74505 -410.15205 0 586300 -410.15657 -410.15657 -5.8534293 -0.24511592 -18.743442 1.4282696 -410.15657 0 586400 -410.15659 -410.15659 -1.4653699 -2.3622403 -1.0920479 -0.94182138 -410.15659 0 586500 -410.15659 -410.15659 -0.065339013 -0.74581182 -0.62805618 1.177851 -410.15659 0 586600 -410.15659 -410.15659 0.5446567 0.23037748 0.51803666 0.88555597 -410.15659 0 586700 -410.15659 -410.15659 0.00060666883 0.0012938169 -0.00078824939 0.0013144389 -410.15659 0 586749 -410.15659 -410.15659 -3.9795e-05 0.00043513003 -0.00034780642 -0.00020670861 -410.15659 0 Loop time of 0.882393 on 1 procs for 539 steps with 116 atoms 63.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.152050014 -410.156589779 -410.156589779 Force two-norm initial, final = 0.906075 5.12998e-07 Force max component initial, final = 0.850501 3.72583e-07 Final line search alpha, max atom move = 1 3.72583e-07 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73534 | 0.73534 | 0.73534 | 0.0 | 83.34 Neigh | 0.034886 | 0.034886 | 0.034886 | 0.0 | 3.95 Comm | 0.048319 | 0.048319 | 0.048319 | 0.0 | 5.48 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00055766 | 0.00055766 | 0.00055766 | 0.0 | 0.06 Other | | 0.06319 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 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 : 586749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586749 -410.06433 -410.06433 284.85706 -207.17598 23.292815 1038.4543 -410.06433 0 586800 -410.06898 -410.06898 -17.435878 -15.258589 -15.699528 -21.349516 -410.06898 0 586900 -410.06916 -410.06916 -2.5899916 -1.2811432 -2.6618013 -3.8270305 -410.06916 0 587000 -410.06916 -410.06916 0.067762014 0.87449565 -0.61441523 -0.056794382 -410.06916 0 587100 -410.06916 -410.06916 0.022003602 0.012876925 0.046475073 0.0066588089 -410.06916 0 587200 -410.06916 -410.06916 -0.0016066761 -0.0019155539 -0.0014341858 -0.0014702885 -410.06916 0 587300 -410.06916 -410.06916 -2.8489228e-07 -7.3543587e-06 -5.7601186e-06 1.2259801e-05 -410.06916 0 587400 -410.06916 -410.06916 -2.3584428e-09 1.69941e-09 -1.210959e-08 3.3348513e-09 -410.06916 0 587500 -410.06916 -410.06916 -1.2549227e-08 -3.2091329e-08 -1.1605324e-08 6.0489716e-09 -410.06916 0 587502 -410.06916 -410.06916 -2.5882698e-09 -3.7460421e-09 -1.899305e-09 -2.1194622e-09 -410.06916 0 Loop time of 0.988472 on 1 procs for 753 steps with 116 atoms 75.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.064326196 -410.069160054 -410.069160054 Force two-norm initial, final = 0.949487 5.31458e-12 Force max component initial, final = 0.888975 3.20841e-12 Final line search alpha, max atom move = 1 3.20841e-12 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83665 | 0.83665 | 0.83665 | 0.0 | 84.64 Neigh | 0.049983 | 0.049983 | 0.049983 | 0.0 | 5.06 Comm | 0.021613 | 0.021613 | 0.021613 | 0.0 | 2.19 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.01 Modify | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 0.07 Other | | 0.07937 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 587502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587502 -410.03767 -410.03767 96.529017 16.689177 -81.883755 354.78163 -410.03767 0 587600 -410.03824 -410.03824 0.40012031 0.43096219 0.33109687 0.43830186 -410.03824 0 587700 -410.03824 -410.03824 -0.45997682 -0.51836363 -0.67779797 -0.18376888 -410.03824 0 587800 -410.03824 -410.03824 0.00026770848 -0.010041906 0.0093969012 0.0014481301 -410.03824 0 587900 -410.03824 -410.03824 1.2563362e-05 1.7581876e-05 7.861377e-06 1.2246834e-05 -410.03824 0 588000 -410.03824 -410.03824 2.4794298e-08 6.7573445e-08 -4.1613757e-08 4.8423206e-08 -410.03824 0 588063 -410.03824 -410.03824 2.8737126e-09 2.1498279e-09 3.5341648e-09 2.9371451e-09 -410.03824 0 Loop time of 0.672732 on 1 procs for 561 steps with 116 atoms 81.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.037674013 -410.038242014 -410.038242014 Force two-norm initial, final = 0.325918 1.10691e-11 Force max component initial, final = 0.303791 3.02668e-12 Final line search alpha, max atom move = 1 3.02668e-12 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59434 | 0.59434 | 0.59434 | 0.0 | 88.35 Neigh | 0.014447 | 0.014447 | 0.014447 | 0.0 | 2.15 Comm | 0.015602 | 0.015602 | 0.015602 | 0.0 | 2.32 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.01 Modify | 0.0005548 | 0.0005548 | 0.0005548 | 0.0 | 0.08 Other | | 0.0477 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 34 Dangerous builds = 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 : 588063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588063 -409.94657 -409.94657 301.33056 -191.37419 29.206027 1066.1598 -409.94657 0 588100 -409.95128 -409.95128 39.141578 51.164895 73.550301 -7.2904622 -409.95128 0 588200 -409.95154 -409.95154 3.8801746 10.708429 18.882979 -17.950884 -409.95154 0 588300 -409.95154 -409.95154 -0.56592286 -1.2727061 -0.6185031 0.19344059 -409.95154 0 588400 -409.95154 -409.95154 -0.8455517 -0.88349152 -1.5582259 -0.094937682 -409.95154 0 588500 -409.95154 -409.95154 0.012815694 0.043651432 -0.0027972954 -0.0024070542 -409.95154 0 588600 -409.95154 -409.95154 1.1659197e-06 3.2097721e-05 2.2283692e-05 -5.0883653e-05 -409.95154 0 588633 -409.95154 -409.95154 -3.2638552e-06 -6.4360349e-06 1.0490017e-05 -1.3845548e-05 -409.95154 0 Loop time of 1.10938 on 1 procs for 570 steps with 116 atoms 58.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.946572257 -409.951540594 -409.951540594 Force two-norm initial, final = 0.970535 3.03773e-08 Force max component initial, final = 0.91301 1.18547e-08 Final line search alpha, max atom move = 1 1.18547e-08 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87791 | 0.87791 | 0.87791 | 0.0 | 79.14 Neigh | 0.079259 | 0.079259 | 0.079259 | 0.0 | 7.14 Comm | 0.035809 | 0.035809 | 0.035809 | 0.0 | 3.23 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.0006156 | 0.0006156 | 0.0006156 | 0.0 | 0.06 Other | | 0.1157 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 99 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 588633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588633 -409.87012 -409.87012 275.00406 -186.40231 8.6958037 1002.7187 -409.87012 0 588700 -409.87436 -409.87436 -16.517547 -86.933739 22.776603 14.604494 -409.87436 0 588800 -409.87448 -409.87448 -3.8630749 1.155481 0.92995683 -13.674662 -409.87448 0 588900 -409.87448 -409.87448 -0.34639581 -0.67118199 0.11891727 -0.48692271 -409.87448 0 589000 -409.87448 -409.87448 0.082208738 0.13903332 0.1046145 0.0029783895 -409.87448 0 589100 -409.87448 -409.87448 0.0083099663 0.0085025425 0.005800805 0.010626551 -409.87448 0 589200 -409.87448 -409.87448 -0.0018784344 -0.0033852482 -0.0023435462 9.3491007e-05 -409.87448 0 589300 -409.87448 -409.87448 -0.001260489 -0.0019017204 0.00013141122 -0.0020111579 -409.87448 0 589400 -409.87448 -409.87448 4.7621047e-07 4.3094168e-07 4.8766594e-07 5.1002378e-07 -409.87448 0 589500 -409.87448 -409.87448 -1.7563376e-09 7.780544e-09 9.6981088e-09 -2.2747666e-08 -409.87448 0 589506 -409.87448 -409.87448 7.1966574e-09 1.1888325e-08 6.6854209e-09 3.0162267e-09 -409.87448 0 Loop time of 0.984953 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 = -409.870123899 -409.874481716 -409.874481716 Force two-norm initial, final = 0.910905 1.44879e-11 Force max component initial, final = 0.858946 1.01888e-11 Final line search alpha, max atom move = 1 1.01888e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82754 | 0.82754 | 0.82754 | 0.0 | 84.02 Neigh | 0.043877 | 0.043877 | 0.043877 | 0.0 | 4.45 Comm | 0.028595 | 0.028595 | 0.028595 | 0.0 | 2.90 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00091338 | 0.00091338 | 0.00091338 | 0.0 | 0.09 Other | | 0.08385 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 589506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589506 -409.80577 -409.80577 203.19114 -208.26563 -11.129929 828.96898 -409.80577 0 589600 -409.8087 -409.8087 1.5027243 0.2863043 -10.21387 14.435739 -409.8087 0 589700 -409.8087 -409.8087 0.26199857 0.41030928 0.24408422 0.1316022 -409.8087 0 589800 -409.8087 -409.8087 0.07715629 -0.026816181 0.086836641 0.17144841 -409.8087 0 589900 -409.8087 -409.8087 -0.043125694 -0.059352162 -0.029493531 -0.04053139 -409.8087 0 589903 -409.8087 -409.8087 -0.029508729 -0.026142769 -0.02390586 -0.038477559 -409.8087 0 Loop time of 0.426691 on 1 procs for 397 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.805772929 -409.80869751 -409.80869751 Force two-norm initial, final = 0.763501 4.52845e-05 Force max component initial, final = 0.710326 3.2966e-05 Final line search alpha, max atom move = 1 3.2966e-05 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34905 | 0.34905 | 0.34905 | 0.0 | 81.80 Neigh | 0.028527 | 0.028527 | 0.028527 | 0.0 | 6.69 Comm | 0.012718 | 0.012718 | 0.012718 | 0.0 | 2.98 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00041342 | 0.00041342 | 0.00041342 | 0.0 | 0.10 Other | | 0.03591 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 589903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589903 -409.75201 -409.75201 188.25846 -154.99388 21.749176 698.02008 -409.75201 0 590000 -409.7541 -409.7541 -2.2322539 -1.8352818 -1.7569163 -3.1045637 -409.7541 0 590100 -409.7541 -409.7541 0.0043496244 0.49323689 -0.20294446 -0.27724356 -409.7541 0 590200 -409.7541 -409.7541 0.10194831 -0.035430278 0.080414239 0.26086096 -409.7541 0 590297 -409.7541 -409.7541 -0.016176447 -0.013382143 -0.0031437545 -0.032003442 -409.7541 0 Loop time of 0.498226 on 1 procs for 394 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.752005358 -409.754102026 -409.754102026 Force two-norm initial, final = 0.639439 3.09999e-05 Force max component initial, final = 0.598245 2.74264e-05 Final line search alpha, max atom move = 1 2.74264e-05 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41774 | 0.41774 | 0.41774 | 0.0 | 83.85 Neigh | 0.027755 | 0.027755 | 0.027755 | 0.0 | 5.57 Comm | 0.013455 | 0.013455 | 0.013455 | 0.0 | 2.70 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.01 Modify | 0.00041842 | 0.00041842 | 0.00041842 | 0.0 | 0.08 Other | | 0.0388 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 57 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 590297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590297 -409.71017 -409.71017 145.02414 -121.31502 17.27148 539.11597 -409.71017 0 590300 -409.71036 -409.71036 260.87084 181.27292 38.938113 562.40149 -409.71036 0 590400 -409.71143 -409.71143 -5.1893982 -0.74332364 -6.3461108 -8.4787603 -409.71143 0 590500 -409.71144 -409.71144 0.27547015 -0.10878284 0.63162816 0.30356513 -409.71144 0 590600 -409.71144 -409.71144 0.009828012 0.0015926785 0.020421877 0.0074694806 -409.71144 0 590700 -409.71144 -409.71144 0.0010017964 0.0021691406 -0.00091691874 0.0017531672 -409.71144 0 590800 -409.71144 -409.71144 0.00030950326 0.0018404719 -0.00075121564 -0.00016074644 -409.71144 0 590900 -409.71144 -409.71144 -0.00019977449 -0.00043596788 9.7516737e-05 -0.00026087233 -409.71144 0 590970 -409.71144 -409.71144 8.9026751e-06 1.1053353e-05 6.9974787e-06 8.657194e-06 -409.71144 0 Loop time of 0.906654 on 1 procs for 673 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.710174737 -409.711438442 -409.711438442 Force two-norm initial, final = 0.494105 1.41949e-08 Force max component initial, final = 0.462146 9.47756e-09 Final line search alpha, max atom move = 1 9.47756e-09 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79037 | 0.79037 | 0.79037 | 0.0 | 87.17 Neigh | 0.023309 | 0.023309 | 0.023309 | 0.0 | 2.57 Comm | 0.030051 | 0.030051 | 0.030051 | 0.0 | 3.31 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00065899 | 0.00065899 | 0.00065899 | 0.0 | 0.07 Other | | 0.06212 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 46 Dangerous builds = 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 : 590970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590970 -409.68061 -409.68061 104.26461 -78.870974 12.619996 379.04481 -409.68061 0 591000 -409.68119 -409.68119 -7.2176205 9.9818008 -26.146842 -5.48782 -409.68119 0 591100 -409.68124 -409.68124 0.71557924 -0.27555781 -3.2510319 5.6733274 -409.68124 0 591200 -409.68124 -409.68124 -0.064069956 0.037190823 1.1121726 -1.3415733 -409.68124 0 591300 -409.68124 -409.68124 -0.56849323 -0.20954011 -0.6166574 -0.87928219 -409.68124 0 591400 -409.68124 -409.68124 -0.014296635 0.027402152 -0.10107994 0.030787884 -409.68124 0 591500 -409.68124 -409.68124 -0.010664258 -0.014226087 -0.011672046 -0.00609464 -409.68124 0 591600 -409.68124 -409.68124 -0.00011808536 -0.0010599778 0.00033303464 0.00037268703 -409.68124 0 591700 -409.68124 -409.68124 9.8148978e-08 2.952159e-06 -1.9734909e-06 -6.8422113e-07 -409.68124 0 591800 -409.68124 -409.68124 2.0892439e-08 1.0369866e-07 -5.0354901e-09 -3.5985855e-08 -409.68124 0 591880 -409.68124 -409.68124 1.2729428e-09 1.8411428e-09 8.9944827e-10 1.0782374e-09 -409.68124 0 Loop time of 1.30841 on 1 procs for 910 steps with 116 atoms 66.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.680610474 -409.681240497 -409.681240497 Force two-norm initial, final = 0.346318 2.38387e-12 Force max component initial, final = 0.324979 1.57879e-12 Final line search alpha, max atom move = 1 1.57879e-12 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1332 | 1.1332 | 1.1332 | 0.0 | 86.61 Neigh | 0.033995 | 0.033995 | 0.033995 | 0.0 | 2.60 Comm | 0.024985 | 0.024985 | 0.024985 | 0.0 | 1.91 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.016989 | 0.016989 | 0.016989 | 0.0 | 1.30 Other | | 0.09908 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 591880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591880 -409.66389 -409.66389 80.608536 8.1229883 6.9377539 226.76486 -409.66389 0 591900 -409.6641 -409.6641 -2.6659521 0.80479241 -3.6644836 -5.1381652 -409.6641 0 592000 -409.66412 -409.66412 -0.43643858 -0.42072886 -0.5923363 -0.29625058 -409.66412 0 592100 -409.66412 -409.66412 0.025616755 0.020865454 0.029827614 0.026157196 -409.66412 0 592200 -409.66412 -409.66412 0.0049919241 -0.031172357 0.04613519 1.2938382e-05 -409.66412 0 592300 -409.66412 -409.66412 8.0301362e-05 0.0012063853 0.0010785169 -0.0020439981 -409.66412 0 592400 -409.66412 -409.66412 7.7488522e-06 1.255162e-05 4.3853872e-06 6.3095496e-06 -409.66412 0 592500 -409.66412 -409.66412 1.5307002e-08 2.2679564e-08 2.1617899e-08 1.6235425e-09 -409.66412 0 592541 -409.66412 -409.66412 -1.6021562e-08 -1.98406e-08 -2.5122042e-08 -3.1020452e-09 -409.66412 0 Loop time of 0.752296 on 1 procs for 661 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.66388751 -409.66411695 -409.66411695 Force two-norm initial, final = 0.203323 3.43828e-11 Force max component initial, final = 0.194442 2.15431e-11 Final line search alpha, max atom move = 1 2.15431e-11 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6238 | 0.6238 | 0.6238 | 0.0 | 82.92 Neigh | 0.050433 | 0.050433 | 0.050433 | 0.0 | 6.70 Comm | 0.018727 | 0.018727 | 0.018727 | 0.0 | 2.49 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00062394 | 0.00062394 | 0.00062394 | 0.0 | 0.08 Other | | 0.05858 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19530 ave 19530 max 19530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19530 Ave neighs/atom = 168.362 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 592541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592541 -409.66084 -409.66084 32.806537 42.113134 -0.42071918 56.727198 -409.66084 0 592600 -409.66087 -409.66087 0.62356229 1.3188478 0.25714401 0.29469511 -409.66087 0 592700 -409.66087 -409.66087 -0.061583037 -0.04284566 -0.069820513 -0.072082937 -409.66087 0 592800 -409.66087 -409.66087 -0.0029265579 -0.0079048076 -0.0058492403 0.0049743743 -409.66087 0 592900 -409.66087 -409.66087 -1.9613301e-05 -0.0025394443 0.0026463005 -0.00016569608 -409.66087 0 592901 -409.66087 -409.66087 0.00011352105 0.00013040208 9.6981291e-05 0.00011317979 -409.66087 0 Loop time of 0.346641 on 1 procs for 360 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.660841622 -409.660872591 -409.660872591 Force two-norm initial, final = 0.0642066 4.5411e-07 Force max component initial, final = 0.0486454 1.11824e-07 Final line search alpha, max atom move = 1 1.11824e-07 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30263 | 0.30263 | 0.30263 | 0.0 | 87.30 Neigh | 0.0039706 | 0.0039706 | 0.0039706 | 0.0 | 1.15 Comm | 0.0095162 | 0.0095162 | 0.0095162 | 0.0 | 2.75 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00032735 | 0.00032735 | 0.00032735 | 0.0 | 0.09 Other | | 0.03012 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 592901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592901 -409.67062 -409.67062 -66.468762 -46.040968 -7.4184458 -145.94687 -409.67062 0 593000 -409.67073 -409.67073 1.3003492 0.063476362 1.5090223 2.3285489 -409.67073 0 593100 -409.67073 -409.67073 -0.82393062 -1.3242705 -1.413509 0.2659877 -409.67073 0 593200 -409.67073 -409.67073 0.021075381 0.12505102 -0.024066004 -0.037758872 -409.67073 0 593300 -409.67073 -409.67073 -0.093376561 -0.14468004 -0.50834405 0.37289441 -409.67073 0 593400 -409.67073 -409.67073 -0.00098426878 0.0017535709 -0.0060452196 0.0013388424 -409.67073 0 593500 -409.67073 -409.67073 6.4704628e-06 2.5077652e-05 9.1378531e-06 -1.4804117e-05 -409.67073 0 593600 -409.67073 -409.67073 2.025833e-07 6.1389161e-07 -2.0131246e-07 1.9517076e-07 -409.67073 0 593700 -409.67073 -409.67073 -1.2764532e-08 -4.4910602e-08 3.0145301e-08 -2.3528297e-08 -409.67073 0 593800 -409.67073 -409.67073 2.5849404e-09 1.222283e-08 -1.1898786e-09 -3.2781299e-09 -409.67073 0 593840 -409.67073 -409.67073 -2.3774644e-09 -3.9971963e-09 -5.7923355e-09 2.6571385e-09 -409.67073 0 Loop time of 0.929832 on 1 procs for 939 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 = -409.67062001 -409.670728627 -409.670728627 Force two-norm initial, final = 0.137272 7.25447e-12 Force max component initial, final = 0.125158 4.96687e-12 Final line search alpha, max atom move = 1 4.96687e-12 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81365 | 0.81365 | 0.81365 | 0.0 | 87.51 Neigh | 0.0088201 | 0.0088201 | 0.0088201 | 0.0 | 0.95 Comm | 0.025448 | 0.025448 | 0.025448 | 0.0 | 2.74 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.00090003 | 0.00090003 | 0.00090003 | 0.0 | 0.10 Other | | 0.08082 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 593840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593840 -409.69408 -409.69408 -89.136322 37.369294 -12.377104 -292.40116 -409.69408 0 593900 -409.69446 -409.69446 -10.116374 -25.915914 7.1496925 -11.5829 -409.69446 0 594000 -409.69447 -409.69447 -0.32929063 -1.1723393 -0.24293327 0.42740064 -409.69447 0 594100 -409.69447 -409.69447 0.19017115 0.21024521 0.50343363 -0.14316538 -409.69447 0 594200 -409.69447 -409.69447 -3.3252106 -2.1485422 -3.7928414 -4.0342482 -409.69447 0 594300 -409.69447 -409.69447 0.3298472 0.283294 0.3536104 0.35263721 -409.69447 0 594400 -409.69447 -409.69447 0.0034892361 0.083251731 -0.0056775689 -0.067106453 -409.69447 0 594500 -409.69447 -409.69447 0.00038147171 0.018545288 0.00065978785 -0.01806066 -409.69447 0 594600 -409.69447 -409.69447 3.1986011e-06 1.8005168e-06 -7.7329225e-06 1.5528209e-05 -409.69447 0 594700 -409.69447 -409.69447 -9.1742882e-09 -1.2218375e-08 -3.901152e-09 -1.1403337e-08 -409.69447 0 594800 -409.69447 -409.69447 -2.7155189e-09 2.826595e-09 -1.3893681e-10 -1.0834215e-08 -409.69447 0 594867 -409.69447 -409.69447 6.5510972e-10 3.1334043e-09 2.1285261e-09 -3.2966013e-09 -409.69447 0 Loop time of 0.952484 on 1 procs for 1027 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.694082374 -409.694471704 -409.694471704 Force two-norm initial, final = 0.263883 4.46993e-12 Force max component initial, final = 0.250734 2.82691e-12 Final line search alpha, max atom move = 1 2.82691e-12 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83271 | 0.83271 | 0.83271 | 0.0 | 87.42 Neigh | 0.012941 | 0.012941 | 0.012941 | 0.0 | 1.36 Comm | 0.025902 | 0.025902 | 0.025902 | 0.0 | 2.72 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00088763 | 0.00088763 | 0.00088763 | 0.0 | 0.09 Other | | 0.07987 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 594867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594867 -409.72991 -409.72991 -119.87162 98.581631 -17.739577 -440.45691 -409.72991 0 594900 -409.73073 -409.73073 -17.245304 -41.454852 -11.50099 1.2199285 -409.73073 0 595000 -409.73079 -409.73079 3.0990689 3.0765313 3.2561154 2.9645599 -409.73079 0 595100 -409.7308 -409.7308 -0.12635293 -0.10854339 0.67868512 -0.94920052 -409.7308 0 595200 -409.7308 -409.7308 0.024108947 -0.049578917 -0.097025536 0.21893129 -409.7308 0 595300 -409.7308 -409.7308 -0.0013639229 -0.018800253 -0.00079220467 0.015500689 -409.7308 0 595400 -409.7308 -409.7308 -1.3544909e-05 -0.00010853212 -0.00020074176 0.00026863915 -409.7308 0 595457 -409.7308 -409.7308 6.057017e-07 3.3697262e-06 4.4380545e-07 -1.9964266e-06 -409.7308 0 Loop time of 0.569041 on 1 procs for 590 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.729909518 -409.730795723 -409.730795723 Force two-norm initial, final = 0.403405 4.90655e-09 Force max component initial, final = 0.377656 2.88866e-09 Final line search alpha, max atom move = 1 2.88866e-09 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48747 | 0.48747 | 0.48747 | 0.0 | 85.67 Neigh | 0.0171 | 0.0171 | 0.0171 | 0.0 | 3.01 Comm | 0.015936 | 0.015936 | 0.015936 | 0.0 | 2.80 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00056815 | 0.00056815 | 0.00056815 | 0.0 | 0.10 Other | | 0.04787 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 44 Dangerous builds = 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 : 595457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595457 -409.77772 -409.77772 -159.61036 130.50669 -22.55736 -586.7804 -409.77772 0 595500 -409.77924 -409.77924 -15.200885 -24.083016 -20.3863 -1.1333385 -409.77924 0 595600 -409.77931 -409.77931 0.97134835 2.3862593 1.6485141 -1.1207284 -409.77931 0 595700 -409.77931 -409.77931 0.80876342 1.2719401 0.91717033 0.23717978 -409.77931 0 595800 -409.77931 -409.77931 -0.21281827 -0.42567911 0.010796006 -0.22357171 -409.77931 0 595900 -409.77931 -409.77931 0.0012038554 0.0022871731 0.0059842262 -0.004659833 -409.77931 0 596000 -409.77931 -409.77931 5.2041595e-05 8.3226717e-05 2.2041641e-05 5.0856426e-05 -409.77931 0 596100 -409.77931 -409.77931 8.8474667e-07 5.404591e-07 2.0869813e-06 2.6799589e-08 -409.77931 0 596183 -409.77931 -409.77931 -8.1523049e-09 -3.3181154e-09 -1.6717813e-08 -4.4209866e-09 -409.77931 0 Loop time of 0.702033 on 1 procs for 726 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.777718775 -409.779306993 -409.779306993 Force two-norm initial, final = 0.537326 1.67034e-11 Force max component initial, final = 0.503048 1.43301e-11 Final line search alpha, max atom move = 1 1.43301e-11 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59981 | 0.59981 | 0.59981 | 0.0 | 85.44 Neigh | 0.024154 | 0.024154 | 0.024154 | 0.0 | 3.44 Comm | 0.019682 | 0.019682 | 0.019682 | 0.0 | 2.80 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00068402 | 0.00068402 | 0.00068402 | 0.0 | 0.10 Other | | 0.05758 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 56 Dangerous builds = 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 : 596183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596183 -409.83695 -409.83695 -176.49231 173.88853 -0.69323944 -702.67223 -409.83695 0 596200 -409.83901 -409.83901 -39.044496 -17.673224 -78.703534 -20.75673 -409.83901 0 596300 -409.83928 -409.83928 -0.2861359 -11.666107 0.88671364 9.9209852 -409.83928 0 596400 -409.83929 -409.83929 -0.10577788 -0.17427897 -0.08436217 -0.058692514 -409.83929 0 596500 -409.83929 -409.83929 0.0010323544 -0.039382899 -0.056347989 0.098827951 -409.83929 0 596600 -409.83929 -409.83929 0.00071185718 0.00065021784 0.00081142777 0.00067392594 -409.83929 0 596616 -409.83929 -409.83929 0.00095335889 0.0061871985 0.003456346 -0.0067834679 -409.83929 0 Loop time of 0.443957 on 1 procs for 433 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.83694556 -409.839294435 -409.839294435 Force two-norm initial, final = 0.646581 8.78599e-06 Force max component initial, final = 0.602296 5.81508e-06 Final line search alpha, max atom move = 1 5.81508e-06 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35811 | 0.35811 | 0.35811 | 0.0 | 80.66 Neigh | 0.036858 | 0.036858 | 0.036858 | 0.0 | 8.30 Comm | 0.013592 | 0.013592 | 0.013592 | 0.0 | 3.06 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.08 Other | | 0.03493 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 86 Dangerous builds = 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 : 596616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596616 -409.90702 -409.90702 -180.10796 221.01681 33.330746 -794.67145 -409.90702 0 596700 -409.91003 -409.91003 6.4172515 4.4673441 -14.775175 29.559586 -409.91003 0 596800 -409.91006 -409.91006 -2.4921422 -2.2058851 -2.0137441 -3.2567974 -409.91006 0 596900 -409.91006 -409.91006 0.32543944 3.2273466 -1.4218218 -0.82920651 -409.91006 0 597000 -409.91006 -409.91006 -0.00047904224 -0.00099496892 -0.00073525666 0.00029309885 -409.91006 0 597100 -409.91006 -409.91006 -1.3023122e-05 -6.8466779e-06 5.2875686e-06 -3.7510258e-05 -409.91006 0 597200 -409.91006 -409.91006 -1.1804252e-07 -8.2867917e-08 -1.5013867e-07 -1.2112098e-07 -409.91006 0 597300 -409.91006 -409.91006 6.5291864e-09 5.4826717e-10 1.1528978e-08 7.510314e-09 -409.91006 0 Loop time of 0.677934 on 1 procs for 684 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.907016574 -409.910061742 -409.910061742 Force two-norm initial, final = 0.737275 1.20583e-11 Force max component initial, final = 0.681011 9.87804e-12 Final line search alpha, max atom move = 1 9.87804e-12 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57298 | 0.57298 | 0.57298 | 0.0 | 84.52 Neigh | 0.028808 | 0.028808 | 0.028808 | 0.0 | 4.25 Comm | 0.019388 | 0.019388 | 0.019388 | 0.0 | 2.86 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00063753 | 0.00063753 | 0.00063753 | 0.0 | 0.09 Other | | 0.05602 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 597300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597300 -409.98729 -409.98729 -334.64945 84.737271 -48.675058 -1040.0106 -409.98729 0 597400 -409.99205 -409.99205 1.6987953 10.141761 10.751959 -15.797333 -409.99205 0 597500 -409.9921 -409.9921 -1.2345531 -0.74997866 -2.1922314 -0.76144942 -409.9921 0 597600 -409.9921 -409.9921 0.36089791 0.053696803 0.46359371 0.56540321 -409.9921 0 597700 -409.9921 -409.9921 -0.33542817 -0.69269459 0.48029068 -0.79388062 -409.9921 0 597800 -409.9921 -409.9921 -0.60947638 -0.16849037 -0.86852476 -0.79141402 -409.9921 0 597900 -409.9921 -409.9921 -0.1118585 -0.18859186 -0.069480893 -0.077502741 -409.9921 0 598000 -409.9921 -409.9921 -0.026149976 -0.0042802605 -0.061952489 -0.01221718 -409.9921 0 598100 -409.9921 -409.9921 -5.612767e-08 -1.3839236e-06 3.4061987e-06 -2.1906582e-06 -409.9921 0 598142 -409.9921 -409.9921 3.5355104e-08 -6.1176397e-08 1.1720828e-07 5.0033431e-08 -409.9921 0 Loop time of 0.834071 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 = -409.987292824 -409.99210084 -409.99210084 Force two-norm initial, final = 0.930424 7.33751e-10 Force max component initial, final = 0.89107 1.54336e-10 Final line search alpha, max atom move = 1 1.54336e-10 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70075 | 0.70075 | 0.70075 | 0.0 | 84.02 Neigh | 0.039704 | 0.039704 | 0.039704 | 0.0 | 4.76 Comm | 0.02407 | 0.02407 | 0.02407 | 0.0 | 2.89 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.02 Modify | 0.00075459 | 0.00075459 | 0.00075459 | 0.0 | 0.09 Other | | 0.06865 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 90 Dangerous builds = 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 : 598142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598142 -410.07709 -410.07709 -308.04106 157.91895 -15.16789 -1066.8742 -410.07709 0 598200 -410.08211 -410.08211 6.2411718 -15.589602 41.790133 -7.4770153 -410.08211 0 598300 -410.08225 -410.08225 -0.33065773 -4.9713563 2.6395639 1.3398192 -410.08225 0 598400 -410.08225 -410.08225 -1.8271949 -1.6312675 -1.4074735 -2.4428438 -410.08225 0 598500 -410.08226 -410.08226 0.20900826 0.27040671 0.084460083 0.27215799 -410.08226 0 598600 -410.08226 -410.08226 -0.064893267 -0.047367475 0.0018917023 -0.14920403 -410.08226 0 598700 -410.08226 -410.08226 0.010019045 0.067857503 0.061230402 -0.099030771 -410.08226 0 598800 -410.08226 -410.08226 -0.0057226892 -0.0041678819 -0.0030931547 -0.009907031 -410.08226 0 598900 -410.08226 -410.08226 0.00038751873 0.00038050954 0.00037470818 0.00040733847 -410.08226 0 598970 -410.08226 -410.08226 9.814621e-09 -1.1940282e-07 3.6333224e-07 -2.1448556e-07 -410.08226 0 Loop time of 0.810008 on 1 procs for 828 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.077091282 -410.082255447 -410.082255447 Force two-norm initial, final = 0.961289 3.81299e-10 Force max component initial, final = 0.913778 3.11107e-10 Final line search alpha, max atom move = 1 3.11107e-10 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68279 | 0.68279 | 0.68279 | 0.0 | 84.29 Neigh | 0.036745 | 0.036745 | 0.036745 | 0.0 | 4.54 Comm | 0.023304 | 0.023304 | 0.023304 | 0.0 | 2.88 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.02 Modify | 0.00081038 | 0.00081038 | 0.00081038 | 0.0 | 0.10 Other | | 0.06622 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 83 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 598970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598970 -410.16954 -410.16954 -279.73557 164.11725 -4.6875544 -998.63639 -410.16954 0 599000 -410.17424 -410.17424 -10.599408 -6.7999788 27.697205 -52.695452 -410.17424 0 599100 -410.17457 -410.17457 -2.4447146 -4.4444218 -2.8439932 -0.045728782 -410.17457 0 599200 -410.17457 -410.17457 -0.019572831 -0.44427886 -0.44032858 0.82588895 -410.17457 0 599300 -410.17457 -410.17457 -0.10648695 -0.038298426 -0.51424886 0.23308644 -410.17457 0 599400 -410.17457 -410.17457 -0.067179424 -0.11825599 -0.11483982 0.031557533 -410.17457 0 599500 -410.17457 -410.17457 -0.016877624 -0.034287238 -0.017404151 0.0010585178 -410.17457 0 599572 -410.17457 -410.17457 -0.048010725 -0.15229829 0.036206582 -0.027940465 -410.17457 0 Loop time of 0.592079 on 1 procs for 602 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.169544075 -410.174572544 -410.174572544 Force two-norm initial, final = 0.906721 0.000140518 Force max component initial, final = 0.855073 0.000130336 Final line search alpha, max atom move = 1 0.000130336 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50012 | 0.50012 | 0.50012 | 0.0 | 84.47 Neigh | 0.025779 | 0.025779 | 0.025779 | 0.0 | 4.35 Comm | 0.016983 | 0.016983 | 0.016983 | 0.0 | 2.87 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.0005486 | 0.0005486 | 0.0005486 | 0.0 | 0.09 Other | | 0.04851 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 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 : 599572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599572 -410.25931 -410.25931 -271.63655 139.66969 -35.179725 -919.39961 -410.25931 0 599600 -410.26365 -410.26365 94.297323 174.22329 101.01336 7.6553162 -410.26365 0 599700 -410.26403 -410.26403 -3.8578634 -4.3399064 -2.4396125 -4.7940713 -410.26403 0 599800 -410.26404 -410.26404 0.28742667 0.35286062 -0.40807254 0.91749192 -410.26404 0 599900 -410.26404 -410.26404 0.36488775 1.0098496 -0.024697263 0.10951098 -410.26404 0 600000 -410.26404 -410.26404 -0.0072152355 -0.0046429184 -0.0044343967 -0.012568391 -410.26404 0 600100 -410.26404 -410.26404 -0.0019843182 -0.0026308278 -0.0036714924 0.0003493658 -410.26404 0 600200 -410.26404 -410.26404 6.4138696e-05 7.743801e-05 6.6824568e-05 4.8153512e-05 -410.26404 0 600300 -410.26404 -410.26404 -7.2033131e-07 -6.5099826e-07 -6.036924e-07 -9.0630328e-07 -410.26404 0 600358 -410.26404 -410.26404 8.1845603e-09 6.2361607e-09 1.1741168e-08 6.5763519e-09 -410.26404 0 Loop time of 0.780819 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 = -410.259305217 -410.264039573 -410.264039573 Force two-norm initial, final = 0.837379 1.7021e-11 Force max component initial, final = 0.787007 1.00482e-11 Final line search alpha, max atom move = 1 1.00482e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66318 | 0.66318 | 0.66318 | 0.0 | 84.93 Neigh | 0.029456 | 0.029456 | 0.029456 | 0.0 | 3.77 Comm | 0.022166 | 0.022166 | 0.022166 | 0.0 | 2.84 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00073242 | 0.00073242 | 0.00073242 | 0.0 | 0.09 Other | | 0.06512 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 600358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600358 -410.3406 -410.3406 -193.57713 108.83601 60.619264 -750.18666 -410.3406 0 600400 -410.34372 -410.34372 -44.674033 -55.171094 -25.03059 -53.820416 -410.34372 0 600500 -410.34386 -410.34386 1.0063319 3.3368258 -0.46850146 0.15067125 -410.34386 0 600600 -410.34386 -410.34386 -1.3100668 -1.3135532 -3.198464 0.58181671 -410.34386 0 600700 -410.34386 -410.34386 0.12032891 0.75448365 -0.58161766 0.18812074 -410.34386 0 600800 -410.34386 -410.34386 0.01443148 -0.032798872 -0.020713883 0.096807195 -410.34386 0 600900 -410.34386 -410.34386 0.017620093 0.055040611 -0.070007548 0.067827216 -410.34386 0 601000 -410.34386 -410.34386 0.00020691791 0.0001174228 0.00044304435 6.0286569e-05 -410.34386 0 601100 -410.34386 -410.34386 -2.494305e-08 -1.5593634e-06 1.1321554e-06 3.5237876e-07 -410.34386 0 601200 -410.34386 -410.34386 -5.4446549e-09 -4.8516687e-09 -3.605465e-09 -7.8768311e-09 -410.34386 0 601211 -410.34386 -410.34386 -2.1691703e-09 -7.6003265e-09 -2.5423271e-09 3.6351427e-09 -410.34386 0 Loop time of 0.858436 on 1 procs for 853 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.340596019 -410.343864345 -410.343864345 Force two-norm initial, final = 0.688217 8.91888e-12 Force max component initial, final = 0.641989 6.50178e-12 Final line search alpha, max atom move = 1 6.50178e-12 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72666 | 0.72666 | 0.72666 | 0.0 | 84.65 Neigh | 0.034509 | 0.034509 | 0.034509 | 0.0 | 4.02 Comm | 0.024392 | 0.024392 | 0.024392 | 0.0 | 2.84 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00083852 | 0.00083852 | 0.00083852 | 0.0 | 0.10 Other | | 0.07188 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 82 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 601211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601211 -410.40583 -410.40583 -173.99523 -1.2626622 68.794264 -589.51729 -410.40583 0 601300 -410.40803 -410.40803 -0.6427648 -19.410461 5.7412469 11.74092 -410.40803 0 601400 -410.40804 -410.40804 1.0611725 2.0516803 0.71404862 0.41778852 -410.40804 0 601500 -410.40804 -410.40804 1.3667614 2.3684972 0.54337615 1.1884109 -410.40804 0 601600 -410.40804 -410.40804 0.89821757 0.70730375 0.94031738 1.0470316 -410.40804 0 601700 -410.40804 -410.40804 0.025989512 0.042226969 0.0032371661 0.0325044 -410.40804 0 601726 -410.40804 -410.40804 0.024190843 0.02250227 0.024267511 0.02580275 -410.40804 0 Loop time of 0.529239 on 1 procs for 515 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.405825977 -410.408042037 -410.408042037 Force two-norm initial, final = 0.539458 4.19035e-05 Force max component initial, final = 0.504404 2.20807e-05 Final line search alpha, max atom move = 1 2.20807e-05 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44051 | 0.44051 | 0.44051 | 0.0 | 83.23 Neigh | 0.029131 | 0.029131 | 0.029131 | 0.0 | 5.50 Comm | 0.015566 | 0.015566 | 0.015566 | 0.0 | 2.94 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 0.10 Other | | 0.04343 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 601726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601726 -410.45081 -410.45081 -99.633762 -63.708749 132.3008 -367.49334 -410.45081 0 601800 -410.45166 -410.45166 -7.7319517 -8.720526 -6.0789864 -8.3963426 -410.45166 0 601900 -410.45167 -410.45167 2.3407817 1.9046047 3.0885703 2.0291702 -410.45167 0 602000 -410.45167 -410.45167 1.1005287 1.678129 2.6999729 -1.0765158 -410.45167 0 602100 -410.45167 -410.45167 -0.81017929 2.7898844 3.7087825 -8.9292047 -410.45167 0 602200 -410.45167 -410.45167 -0.031420561 -0.63929176 0.43193117 0.1130989 -410.45167 0 602300 -410.45167 -410.45167 0.65601556 0.70433278 0.58686952 0.67684437 -410.45167 0 602400 -410.45167 -410.45167 -0.15664626 -0.058881817 -0.28103394 -0.13002302 -410.45167 0 602500 -410.45167 -410.45167 0.0030906418 0.0020031522 0.0048868274 0.0023819457 -410.45167 0 602600 -410.45167 -410.45167 5.3306346e-05 3.6321792e-05 -1.5828723e-05 0.00013942597 -410.45167 0 602700 -410.45167 -410.45167 9.2223729e-07 4.2060487e-06 -9.1552921e-07 -5.2380764e-07 -410.45167 0 602800 -410.45167 -410.45167 -1.5104326e-07 9.0897432e-08 -3.4952936e-07 -1.9449784e-07 -410.45167 0 602900 -410.45167 -410.45167 -8.6406151e-09 -7.5229936e-09 -4.497761e-09 -1.3901091e-08 -410.45167 0 602919 -410.45167 -410.45167 8.5201432e-09 1.0168267e-08 7.1499939e-09 8.242169e-09 -410.45167 0 Loop time of 1.16072 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 = -410.450809301 -410.451674018 -410.451674018 Force two-norm initial, final = 0.358596 1.29944e-11 Force max component initial, final = 0.314379 8.69788e-12 Final line search alpha, max atom move = 1 8.69788e-12 Iterations, force evaluations = 1193 2386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0108 | 1.0108 | 1.0108 | 0.0 | 87.08 Neigh | 0.017436 | 0.017436 | 0.017436 | 0.0 | 1.50 Comm | 0.031822 | 0.031822 | 0.031822 | 0.0 | 2.74 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.02 Modify | 0.0011718 | 0.0011718 | 0.0011718 | 0.0 | 0.10 Other | | 0.0993 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 38 Dangerous builds = 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 : 602919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602919 -410.47013 -410.47013 -57.403805 -168.22816 181.8401 -185.82335 -410.47013 0 603000 -410.47035 -410.47035 -6.4031505 -5.0406059 -9.4876509 -4.6811948 -410.47035 0 603100 -410.47035 -410.47035 0.18964695 0.53631965 0.090628997 -0.058007785 -410.47035 0 603200 -410.47035 -410.47035 -0.041441881 -0.045930699 -0.088183154 0.0097882091 -410.47035 0 603300 -410.47035 -410.47035 1.3615105e-05 0.00022963949 0.00040938328 -0.00059817745 -410.47035 0 603400 -410.47035 -410.47035 -4.018003e-10 2.0923666e-09 -1.3361079e-09 -1.9616596e-09 -410.47035 0 603469 -410.47035 -410.47035 -8.6537017e-09 -9.7204726e-09 -6.078483e-09 -1.0162149e-08 -410.47035 0 Loop time of 0.532427 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 = -410.470131099 -410.470352663 -410.470352663 Force two-norm initial, final = 0.270519 1.49099e-11 Force max component initial, final = 0.158953 8.69307e-12 Final line search alpha, max atom move = 1 8.69307e-12 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4609 | 0.4609 | 0.4609 | 0.0 | 86.57 Neigh | 0.011328 | 0.011328 | 0.011328 | 0.0 | 2.13 Comm | 0.014678 | 0.014678 | 0.014678 | 0.0 | 2.76 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.00050163 | 0.00050163 | 0.00050163 | 0.0 | 0.09 Other | | 0.04493 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 603469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603469 -410.46424 -410.46424 14.912899 -242.46604 216.48572 70.71902 -410.46424 0 603500 -410.46432 -410.46432 -0.1591421 1.8546473 -3.4013158 1.0692421 -410.46432 0 603600 -410.46433 -410.46433 2.9341361 4.1175084 1.9847886 2.7001114 -410.46433 0 603700 -410.46433 -410.46433 0.29885542 0.15603774 -0.41616353 1.1566921 -410.46433 0 603800 -410.46433 -410.46433 0.1154712 0.21382889 0.17135428 -0.03876956 -410.46433 0 603900 -410.46433 -410.46433 0.0054585194 0.010827028 0.0043832014 0.0011653285 -410.46433 0 604000 -410.46433 -410.46433 0.00019730075 0.00017542926 0.00023749473 0.00017897825 -410.46433 0 604100 -410.46433 -410.46433 5.3068995e-07 -2.762845e-06 2.940886e-06 1.4140288e-06 -410.46433 0 604147 -410.46433 -410.46433 -2.1873822e-07 -5.4307101e-07 9.4789557e-07 -1.0610392e-06 -410.46433 0 Loop time of 0.63535 on 1 procs for 678 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 = -410.46424004 -410.464327417 -410.464327417 Force two-norm initial, final = 0.285851 1.32423e-09 Force max component initial, final = 0.207395 9.07543e-10 Final line search alpha, max atom move = 1 9.07543e-10 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5576 | 0.5576 | 0.5576 | 0.0 | 87.76 Neigh | 0.0053849 | 0.0053849 | 0.0053849 | 0.0 | 0.85 Comm | 0.017215 | 0.017215 | 0.017215 | 0.0 | 2.71 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00059247 | 0.00059247 | 0.00059247 | 0.0 | 0.09 Other | | 0.05444 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 604147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604147 -410.43701 -410.43701 54.815451 -302.07383 224.64722 241.87296 -410.43701 0 604200 -410.43744 -410.43744 5.6841841 7.3229894 4.5903999 5.1391632 -410.43744 0 604300 -410.43745 -410.43745 -0.28658766 0.065882473 0.011978027 -0.93762349 -410.43745 0 604400 -410.43745 -410.43745 -0.13691857 0.21916737 -0.047004553 -0.58291853 -410.43745 0 604500 -410.43745 -410.43745 -0.13408663 4.3694053 -2.5121334 -2.2595319 -410.43745 0 604600 -410.43745 -410.43745 -0.34779389 -0.39209813 -0.044750535 -0.60653299 -410.43745 0 604700 -410.43745 -410.43745 -0.0078718103 0.008191048 0.031879039 -0.063685518 -410.43745 0 604800 -410.43745 -410.43745 -0.00019800547 0.00012595473 -0.0010305312 0.00031056005 -410.43745 0 604900 -410.43745 -410.43745 4.6382981e-08 -2.528187e-06 -3.6962215e-06 6.3635574e-06 -410.43745 0 604957 -410.43745 -410.43745 1.281374e-07 -6.558468e-07 -2.0145201e-07 1.241711e-06 -410.43745 0 Loop time of 0.790017 on 1 procs for 810 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.437006369 -410.437454341 -410.437454341 Force two-norm initial, final = 0.390965 1.22183e-09 Force max component initial, final = 0.258384 1.06203e-09 Final line search alpha, max atom move = 1 1.06203e-09 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68641 | 0.68641 | 0.68641 | 0.0 | 86.89 Neigh | 0.013955 | 0.013955 | 0.013955 | 0.0 | 1.77 Comm | 0.021599 | 0.021599 | 0.021599 | 0.0 | 2.73 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00075865 | 0.00075865 | 0.00075865 | 0.0 | 0.10 Other | | 0.06715 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 34 Dangerous builds = 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 : 604957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604957 -410.39489 -410.39489 84.020296 -333.50231 223.20243 362.36077 -410.39489 0 605000 -410.39578 -410.39578 4.1509717 -4.7177845 34.721041 -17.550342 -410.39578 0 605100 -410.39581 -410.39581 -0.77358804 1.1671661 -0.71290375 -2.7750265 -410.39581 0 605200 -410.39581 -410.39581 -0.06170974 -0.33875727 -0.25182572 0.40545377 -410.39581 0 605300 -410.39581 -410.39581 0.29076546 0.22971437 0.33871202 0.30386999 -410.39581 0 605400 -410.39581 -410.39581 -0.049504841 0.021031417 0.050432251 -0.21997819 -410.39581 0 605500 -410.39581 -410.39581 0.0071438191 0.010945777 -0.016117014 0.026602695 -410.39581 0 605600 -410.39581 -410.39581 -0.019529352 -0.020281957 -0.019106149 -0.019199949 -410.39581 0 605700 -410.39581 -410.39581 -0.0049972987 -0.0078117761 -0.0034419844 -0.0037381358 -410.39581 0 605708 -410.39581 -410.39581 -0.00025541572 -0.00030268625 -0.00027865617 -0.00018490474 -410.39581 0 Loop time of 0.711289 on 1 procs for 751 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.394894056 -410.395808314 -410.395808314 Force two-norm initial, final = 0.478356 9.92016e-07 Force max component initial, final = 0.309968 2.59017e-07 Final line search alpha, max atom move = 1 2.59017e-07 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61516 | 0.61516 | 0.61516 | 0.0 | 86.48 Neigh | 0.016417 | 0.016417 | 0.016417 | 0.0 | 2.31 Comm | 0.019567 | 0.019567 | 0.019567 | 0.0 | 2.75 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00067234 | 0.00067234 | 0.00067234 | 0.0 | 0.09 Other | | 0.05934 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 605708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605708 -410.34451 -410.34451 107.62107 -338.96749 211.91552 449.91518 -410.34451 0 605800 -410.34584 -410.34584 1.7248629 3.4394542 -0.33263607 2.0677706 -410.34584 0 605900 -410.34585 -410.34585 -0.16213086 0.37049819 -0.5031404 -0.35375036 -410.34585 0 606000 -410.34585 -410.34585 -0.13173023 0.31097892 -0.11619204 -0.58997758 -410.34585 0 606100 -410.34585 -410.34585 0.00026669896 0.0077145379 0.0051094331 -0.012023874 -410.34585 0 606200 -410.34585 -410.34585 2.4578449e-05 2.0877465e-05 2.9999443e-05 2.2858439e-05 -410.34585 0 606300 -410.34585 -410.34585 -4.7576724e-08 -3.7095139e-08 -4.8875492e-08 -5.6759542e-08 -410.34585 0 606396 -410.34585 -410.34585 3.1906051e-08 8.4187319e-09 3.4752575e-08 5.2546846e-08 -410.34585 0 Loop time of 0.68991 on 1 procs for 688 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.34450762 -410.345847514 -410.345847514 Force two-norm initial, final = 0.535424 5.60835e-11 Force max component initial, final = 0.384892 4.49466e-11 Final line search alpha, max atom move = 1 4.49466e-11 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58487 | 0.58487 | 0.58487 | 0.0 | 84.77 Neigh | 0.027154 | 0.027154 | 0.027154 | 0.0 | 3.94 Comm | 0.019696 | 0.019696 | 0.019696 | 0.0 | 2.85 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00063848 | 0.00063848 | 0.00063848 | 0.0 | 0.09 Other | | 0.05745 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 66 Dangerous builds = 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 : 606396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606396 -410.29213 -410.29213 143.40732 -312.25477 207.98379 534.49294 -410.29213 0 606400 -410.29252 -410.29252 -569.51299 -672.16166 -876.66496 -159.71236 -410.29252 0 606500 -410.29364 -410.29364 -2.9591965 -3.1561524 -0.43635992 -5.2850773 -410.29364 0 606600 -410.29364 -410.29364 -1.6515603 -1.2873348 -2.0222604 -1.6450857 -410.29364 0 606700 -410.29364 -410.29364 -0.93828337 -0.64899977 -0.82249644 -1.3433539 -410.29364 0 606800 -410.29364 -410.29364 -0.46327664 -0.38402009 -0.88335385 -0.12245598 -410.29364 0 606900 -410.29364 -410.29364 -0.58496372 -0.1194258 -1.0706235 -0.56484183 -410.29364 0 607000 -410.29364 -410.29364 -0.066965955 -0.019660506 -0.021743394 -0.15949396 -410.29364 0 607100 -410.29364 -410.29364 -0.0086802875 -0.22527808 0.059243369 0.13999385 -410.29364 0 607119 -410.29364 -410.29364 -2.6203673e-06 0.0010784916 0.0016883642 -0.0027747168 -410.29364 0 Loop time of 0.672145 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 = -410.292130389 -410.293643589 -410.293643589 Force two-norm initial, final = 0.58024 7.50221e-06 Force max component initial, final = 0.457296 2.37365e-06 Final line search alpha, max atom move = 1 2.37365e-06 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57873 | 0.57873 | 0.57873 | 0.0 | 86.10 Neigh | 0.018874 | 0.018874 | 0.018874 | 0.0 | 2.81 Comm | 0.018738 | 0.018738 | 0.018738 | 0.0 | 2.79 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.02 Modify | 0.00063825 | 0.00063825 | 0.00063825 | 0.0 | 0.09 Other | | 0.05504 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 607119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607119 -410.24253 -410.24253 159.77433 -268.38822 189.69855 558.01266 -410.24253 0 607200 -410.24398 -410.24398 18.554762 37.641966 3.2051304 14.81719 -410.24398 0 607300 -410.244 -410.244 -0.14688204 -1.1512236 -0.23778029 0.94835774 -410.244 0 607400 -410.244 -410.244 0.15428637 -0.24261165 0.83967245 -0.1342017 -410.244 0 607500 -410.244 -410.244 -0.50991559 -0.51391598 -1.1178496 0.10201878 -410.244 0 607600 -410.244 -410.244 -0.015553646 -0.05009046 -0.015804932 0.019234455 -410.244 0 607630 -410.244 -410.244 -0.0015802435 0.00075706981 -0.0015671064 -0.0039306938 -410.244 0 Loop time of 0.514562 on 1 procs for 511 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.242530859 -410.243996891 -410.243996891 Force two-norm initial, final = 0.574521 3.90919e-06 Force max component initial, final = 0.477475 3.36297e-06 Final line search alpha, max atom move = 1 3.36297e-06 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43341 | 0.43341 | 0.43341 | 0.0 | 84.23 Neigh | 0.023485 | 0.023485 | 0.023485 | 0.0 | 4.56 Comm | 0.014665 | 0.014665 | 0.014665 | 0.0 | 2.85 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.09 Other | | 0.04243 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 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 : 607630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607630 -410.19992 -410.19992 157.09302 -178.11262 158.976 490.41567 -410.19992 0 607700 -410.20103 -410.20103 19.875133 3.3736763 36.25104 20.000682 -410.20103 0 607800 -410.20104 -410.20104 -0.89490989 -0.22477928 -1.1072434 -1.352707 -410.20104 0 607900 -410.20104 -410.20104 -0.12645734 -0.13526741 -0.23408469 -0.010019918 -410.20104 0 608000 -410.20104 -410.20104 0.024620821 0.26108965 0.076768937 -0.26399612 -410.20104 0 608100 -410.20104 -410.20104 0.00064585223 -0.00070609616 -0.0014921344 0.0041357872 -410.20104 0 608200 -410.20104 -410.20104 -8.8797442e-06 -4.9793847e-05 -0.00017932128 0.00020247589 -410.20104 0 608300 -410.20104 -410.20104 -2.0048554e-07 -3.0608657e-07 -3.4597533e-07 5.0605274e-08 -410.20104 0 608380 -410.20104 -410.20104 6.4199579e-08 8.5111564e-08 2.5439927e-08 8.2047247e-08 -410.20104 0 Loop time of 0.838183 on 1 procs for 750 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.199916455 -410.201042554 -410.201042554 Force two-norm initial, final = 0.485507 1.03974e-10 Force max component initial, final = 0.419691 7.28575e-11 Final line search alpha, max atom move = 1 7.28575e-11 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71586 | 0.71586 | 0.71586 | 0.0 | 85.41 Neigh | 0.028236 | 0.028236 | 0.028236 | 0.0 | 3.37 Comm | 0.020876 | 0.020876 | 0.020876 | 0.0 | 2.49 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00068855 | 0.00068855 | 0.00068855 | 0.0 | 0.08 Other | | 0.07241 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 608380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608380 -410.16741 -410.16741 127.67219 -123.45442 119.85093 386.62005 -410.16741 0 608400 -410.16804 -410.16804 -35.51658 95.232052 -53.175549 -148.60624 -410.16804 0 608500 -410.1681 -410.1681 -0.46692103 -5.6220563 3.7687761 0.45251716 -410.1681 0 608600 -410.16811 -410.16811 2.0779014 0.53585408 2.9038553 2.793995 -410.16811 0 608700 -410.16811 -410.16811 -0.20499572 0.3814961 -1.5402886 0.5438053 -410.16811 0 608800 -410.16811 -410.16811 0.015545718 0.056574668 -0.0027601387 -0.0071773742 -410.16811 0 608900 -410.16811 -410.16811 0.06171444 0.075088442 0.04068341 0.069371469 -410.16811 0 609000 -410.16811 -410.16811 0.017975351 0.058236588 -0.0075941524 0.0032836182 -410.16811 0 609100 -410.16811 -410.16811 -0.00036159519 -0.016449259 0.020253265 -0.0048887925 -410.16811 0 609200 -410.16811 -410.16811 -3.7403858e-05 -3.3921815e-05 -3.9427e-05 -3.886276e-05 -410.16811 0 609300 -410.16811 -410.16811 2.4356239e-09 -2.6353519e-08 6.3610842e-08 -2.9950452e-08 -410.16811 0 609390 -410.16811 -410.16811 -1.2105724e-09 -1.3263522e-09 5.1897655e-10 -2.8243415e-09 -410.16811 0 Loop time of 1.20794 on 1 procs for 1010 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.167406906 -410.168107767 -410.168107767 Force two-norm initial, final = 0.376997 2.87406e-12 Force max component initial, final = 0.330909 2.41722e-12 Final line search alpha, max atom move = 1 2.41722e-12 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0143 | 1.0143 | 1.0143 | 0.0 | 83.97 Neigh | 0.067703 | 0.067703 | 0.067703 | 0.0 | 5.60 Comm | 0.030866 | 0.030866 | 0.030866 | 0.0 | 2.56 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.02 Modify | 0.0010593 | 0.0010593 | 0.0010593 | 0.0 | 0.09 Other | | 0.09381 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 80 Dangerous builds = 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 : 609390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609390 -410.14526 -410.14526 74.968352 -97.644054 72.575046 249.97406 -410.14526 0 609400 -410.1455 -410.1455 58.843271 12.778115 112.22303 51.528672 -410.1455 0 609500 -410.14555 -410.14555 -4.3771705 -4.8890024 -2.9838748 -5.2586344 -410.14555 0 609600 -410.14555 -410.14555 -0.29340381 0.46200518 -1.003612 -0.33860459 -410.14555 0 609700 -410.14555 -410.14555 -0.14389286 -0.18033429 -0.12367628 -0.12766802 -410.14555 0 609800 -410.14555 -410.14555 -0.038359254 -0.041405242 -0.036871662 -0.036800858 -410.14555 0 609900 -410.14555 -410.14555 -2.5254559e-06 6.4663647e-05 -8.2619073e-05 1.0379058e-05 -410.14555 0 610000 -410.14555 -410.14555 2.1876045e-07 2.0368785e-09 4.7773874e-07 1.7650573e-07 -410.14555 0 610100 -410.14555 -410.14555 6.5820374e-09 1.3432983e-08 4.3545612e-09 1.9585677e-09 -410.14555 0 610200 -410.14555 -410.14555 5.0298907e-09 3.9679498e-09 1.60741e-08 -4.9523777e-09 -410.14555 0 610279 -410.14555 -410.14555 5.5798797e-10 6.2259546e-11 8.840434e-10 7.2766097e-10 -410.14555 0 Loop time of 1.07144 on 1 procs for 889 steps with 116 atoms 85.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.145259071 -410.14555423 -410.14555423 Force two-norm initial, final = 0.24721 1.45784e-12 Force max component initial, final = 0.213977 7.56772e-13 Final line search alpha, max atom move = 1 7.56772e-13 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93102 | 0.93102 | 0.93102 | 0.0 | 86.89 Neigh | 0.01541 | 0.01541 | 0.01541 | 0.0 | 1.44 Comm | 0.025965 | 0.025965 | 0.025965 | 0.0 | 2.42 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.00090218 | 0.00090218 | 0.00090218 | 0.0 | 0.08 Other | | 0.09796 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 610279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610279 -410.13531 -410.13531 69.711468 40.092494 35.272611 133.7693 -410.13531 0 610300 -410.13538 -410.13538 -9.7731734 -2.3197669 -14.640861 -12.358893 -410.13538 0 610400 -410.13539 -410.13539 -0.91603844 -1.4313723 -0.50622416 -0.81051883 -410.13539 0 610500 -410.13539 -410.13539 0.48134834 -0.062996395 0.92682425 0.58021718 -410.13539 0 610600 -410.13539 -410.13539 0.0032926772 0.029199829 0.10356152 -0.12288331 -410.13539 0 610700 -410.13539 -410.13539 0.0056057173 -0.036007946 0.038631706 0.014193392 -410.13539 0 610800 -410.13539 -410.13539 0.00058770535 0.00070123922 0.00047797445 0.00058390236 -410.13539 0 610900 -410.13539 -410.13539 1.2461769e-08 -5.4557245e-08 1.9609537e-07 -1.0415282e-07 -410.13539 0 611000 -410.13539 -410.13539 1.7626902e-09 2.5006981e-09 2.9151124e-10 2.4958613e-09 -410.13539 0 611100 -410.13539 -410.13539 -1.4248362e-09 -2.2725289e-09 -1.9500437e-09 -5.1936026e-11 -410.13539 0 611200 -410.13539 -410.13539 5.6219957e-10 2.3401444e-09 3.1757428e-09 -3.8292886e-09 -410.13539 0 611206 -410.13539 -410.13539 -1.712996e-09 -1.7901547e-09 -1.6768137e-09 -1.6720195e-09 -410.13539 0 Loop time of 1.25078 on 1 procs for 927 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.135307792 -410.13539436 -410.13539436 Force two-norm initial, final = 0.128467 2.71291e-12 Force max component initial, final = 0.114514 1.53253e-12 Final line search alpha, max atom move = 1 1.53253e-12 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0859 | 1.0859 | 1.0859 | 0.0 | 86.82 Neigh | 0.010238 | 0.010238 | 0.010238 | 0.0 | 0.82 Comm | 0.026763 | 0.026763 | 0.026763 | 0.0 | 2.14 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.01 Modify | 0.00094748 | 0.00094748 | 0.00094748 | 0.0 | 0.08 Other | | 0.1267 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 611206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611206 -410.13725 -410.13725 -25.955172 -31.164977 -10.987165 -35.713373 -410.13725 0 611300 -410.13727 -410.13727 -0.17939968 -0.34306715 -0.30825635 0.11312445 -410.13727 0 611400 -410.13727 -410.13727 -0.00074994884 -0.029535866 -0.028191054 0.055477074 -410.13727 0 611500 -410.13727 -410.13727 0.024417069 0.023613613 0.020303746 0.02933385 -410.13727 0 611600 -410.13727 -410.13727 -0.00012890476 -0.00029868957 0.00015027128 -0.000238296 -410.13727 0 611700 -410.13727 -410.13727 -2.9322181e-09 -4.9507635e-09 2.3610201e-09 -6.2069108e-09 -410.13727 0 611755 -410.13727 -410.13727 1.0852173e-09 2.5137982e-10 2.5321811e-09 4.7209095e-10 -410.13727 0 Loop time of 0.903251 on 1 procs for 549 steps with 116 atoms 61.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.137245623 -410.137267123 -410.137267123 Force two-norm initial, final = 0.045581 2.82292e-12 Force max component initial, final = 0.0305744 2.16775e-12 Final line search alpha, max atom move = 1 2.16775e-12 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7934 | 0.7934 | 0.7934 | 0.0 | 87.84 Neigh | 0.0027249 | 0.0027249 | 0.0027249 | 0.0 | 0.30 Comm | 0.015545 | 0.015545 | 0.015545 | 0.0 | 1.72 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.01 Modify | 0.00057888 | 0.00057888 | 0.00057888 | 0.0 | 0.06 Other | | 0.09091 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 611755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611755 -410.15157 -410.15157 -64.345384 26.870677 -50.579601 -169.32723 -410.15157 0 611800 -410.15172 -410.15172 -2.7651706 -17.143933 4.5799999 4.2684208 -410.15172 0 611900 -410.15172 -410.15172 -0.879826 0.21701476 -0.80141103 -2.0550817 -410.15172 0 612000 -410.15172 -410.15172 -0.69995742 -0.61021817 -0.21178863 -1.2778654 -410.15172 0 612100 -410.15172 -410.15172 -0.4031766 -0.99789421 0.16124288 -0.37287847 -410.15172 0 612200 -410.15172 -410.15172 0.0097679311 0.064144069 0.094148367 -0.12898864 -410.15172 0 612300 -410.15172 -410.15172 -0.00010182413 -0.00046487271 0.00044946103 -0.00029006071 -410.15172 0 612400 -410.15172 -410.15172 7.5103815e-06 -3.0670678e-06 1.2535973e-05 1.306224e-05 -410.15172 0 612500 -410.15172 -410.15172 1.1674983e-07 1.7009257e-07 7.9847897e-08 1.0030902e-07 -410.15172 0 612600 -410.15172 -410.15172 4.4911503e-09 2.246136e-08 -2.6077638e-10 -8.7271329e-09 -410.15172 0 612700 -410.15172 -410.15172 -5.2088018e-09 -4.2950307e-09 -6.3602153e-09 -4.9711594e-09 -410.15172 0 612776 -410.15172 -410.15172 -3.7740697e-11 1.3532747e-09 -7.4072602e-10 -7.2577078e-10 -410.15172 0 Loop time of 1.04389 on 1 procs for 1021 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.151569872 -410.151720194 -410.151720194 Force two-norm initial, final = 0.160674 1.83734e-12 Force max component initial, final = 0.144959 1.15843e-12 Final line search alpha, max atom move = 1 1.15843e-12 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92631 | 0.92631 | 0.92631 | 0.0 | 88.74 Neigh | 0.0051003 | 0.0051003 | 0.0051003 | 0.0 | 0.49 Comm | 0.026463 | 0.026463 | 0.026463 | 0.0 | 2.54 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00096202 | 0.00096202 | 0.00096202 | 0.0 | 0.09 Other | | 0.0849 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 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 : 612776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612776 -410.1769 -410.1769 -82.396261 131.68005 -88.421001 -290.44784 -410.1769 0 612800 -410.17729 -410.17729 -10.138568 -8.903557 -14.000853 -7.5112944 -410.17729 0 612900 -410.17733 -410.17733 -0.28379662 0.073620821 -0.54678713 -0.37822354 -410.17733 0 613000 -410.17733 -410.17733 0.036012165 0.037061565 -0.61686837 0.6878433 -410.17733 0 613100 -410.17733 -410.17733 0.055203387 0.32048287 -0.064100087 -0.090772622 -410.17733 0 613200 -410.17733 -410.17733 -0.0020866477 -0.0033751844 -0.012325098 0.009440339 -410.17733 0 613300 -410.17733 -410.17733 0.0026699472 0.011259745 0.0022728126 -0.0055227158 -410.17733 0 613400 -410.17733 -410.17733 -0.0012998286 0.00021611842 -0.00088373895 -0.0032318651 -410.17733 0 613500 -410.17733 -410.17733 -6.7113648e-05 -6.669093e-05 -6.6868473e-05 -6.7781542e-05 -410.17733 0 613512 -410.17733 -410.17733 6.1274354e-06 3.1805019e-05 -1.3349474e-05 -7.3238031e-08 -410.17733 0 Loop time of 0.686884 on 1 procs for 736 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.176903117 -410.177325858 -410.177325858 Force two-norm initial, final = 0.294629 3.20269e-08 Force max component initial, final = 0.248635 2.72217e-08 Final line search alpha, max atom move = 1 2.72217e-08 Iterations, force evaluations = 736 1471 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59534 | 0.59534 | 0.59534 | 0.0 | 86.67 Neigh | 0.013567 | 0.013567 | 0.013567 | 0.0 | 1.98 Comm | 0.019095 | 0.019095 | 0.019095 | 0.0 | 2.78 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 0.09 Other | | 0.05808 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 613512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613512 -410.2123 -410.2123 -96.558444 144.54548 -120.96997 -313.25084 -410.2123 0 613600 -410.21301 -410.21301 2.5519969 4.3990058 -0.3588603 3.6158453 -410.21301 0 613700 -410.21301 -410.21301 0.3266783 -0.12374122 0.83030907 0.27346706 -410.21301 0 613800 -410.21301 -410.21301 0.57595741 0.53531832 1.3154147 -0.1228608 -410.21301 0 613900 -410.21301 -410.21301 -0.0060010225 0.03833512 -0.12944025 0.073102064 -410.21301 0 614000 -410.21301 -410.21301 0.00066541291 0.00093205775 0.00019701758 0.0008671634 -410.21301 0 614100 -410.21301 -410.21301 9.0198334e-06 9.5103805e-06 9.0855734e-06 8.4635463e-06 -410.21301 0 614200 -410.21301 -410.21301 -4.2715533e-09 -2.5788575e-09 -9.8607513e-09 -3.7505122e-10 -410.21301 0 614287 -410.21301 -410.21301 1.6487058e-08 3.1436759e-08 1.0751048e-08 7.273367e-09 -410.21301 0 Loop time of 0.742244 on 1 procs for 775 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.212302787 -410.213011166 -410.213011166 Force two-norm initial, final = 0.331043 2.92439e-11 Force max component initial, final = 0.268135 2.69035e-11 Final line search alpha, max atom move = 1 2.69035e-11 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64056 | 0.64056 | 0.64056 | 0.0 | 86.30 Neigh | 0.015738 | 0.015738 | 0.015738 | 0.0 | 2.12 Comm | 0.020876 | 0.020876 | 0.020876 | 0.0 | 2.81 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00069809 | 0.00069809 | 0.00069809 | 0.0 | 0.09 Other | | 0.06424 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 614287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614287 -410.25675 -410.25675 -102.1768 232.54797 -149.7818 -389.29658 -410.25675 0 614300 -410.25764 -410.25764 -4.9193946 -104.5158 38.074155 51.683465 -410.25764 0 614400 -410.2578 -410.2578 -0.30535065 -0.66683697 3.1880733 -3.4372883 -410.2578 0 614500 -410.2578 -410.2578 -3.1366143 -4.1585218 -4.1193773 -1.1319438 -410.2578 0 614600 -410.2578 -410.2578 -0.015629391 0.020566185 -0.021643897 -0.04581046 -410.2578 0 614700 -410.2578 -410.2578 2.1712404e-05 0.0006801039 -0.00018432854 -0.00043063815 -410.2578 0 614800 -410.2578 -410.2578 1.9877214e-06 -6.5146734e-06 -1.2566991e-05 2.5044829e-05 -410.2578 0 614900 -410.2578 -410.2578 -5.529209e-10 1.2898382e-09 -8.0565213e-09 5.1079204e-09 -410.2578 0 614911 -410.2578 -410.2578 -1.5032423e-09 2.1173719e-09 -3.0747176e-09 -3.552381e-09 -410.2578 0 Loop time of 0.635486 on 1 procs for 624 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 = -410.256753553 -410.257804127 -410.257804127 Force two-norm initial, final = 0.428217 6.90674e-12 Force max component initial, final = 0.333194 3.04073e-12 Final line search alpha, max atom move = 1 3.04073e-12 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53503 | 0.53503 | 0.53503 | 0.0 | 84.19 Neigh | 0.027349 | 0.027349 | 0.027349 | 0.0 | 4.30 Comm | 0.018511 | 0.018511 | 0.018511 | 0.0 | 2.91 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.02 Modify | 0.00058794 | 0.00058794 | 0.00058794 | 0.0 | 0.09 Other | | 0.05389 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 614911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614911 -410.30612 -410.30612 -107.02745 289.8606 -175.99564 -434.94731 -410.30612 0 615000 -410.3074 -410.3074 -8.6587957 -1.8193661 -9.2515684 -14.905453 -410.3074 0 615100 -410.30742 -410.30742 -1.6476589 -2.499466 -2.0805097 -0.36300095 -410.30742 0 615200 -410.30742 -410.30742 -1.1898135 -1.8582646 -0.051315396 -1.6598606 -410.30742 0 615300 -410.30742 -410.30742 0.0064795603 0.0092960412 0.016191913 -0.0060492733 -410.30742 0 615400 -410.30742 -410.30742 -0.0047461392 -0.00074868838 0.00023018154 -0.013719911 -410.30742 0 615456 -410.30742 -410.30742 -0.00088258585 -0.00097991932 -0.00088848134 -0.00077935691 -410.30742 0 Loop time of 0.557137 on 1 procs for 545 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.306121329 -410.307421587 -410.307421587 Force two-norm initial, final = 0.492451 1.31489e-06 Force max component initial, final = 0.372223 8.38313e-07 Final line search alpha, max atom move = 1 8.38313e-07 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46717 | 0.46717 | 0.46717 | 0.0 | 83.85 Neigh | 0.025352 | 0.025352 | 0.025352 | 0.0 | 4.55 Comm | 0.016413 | 0.016413 | 0.016413 | 0.0 | 2.95 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.02 Modify | 0.0005424 | 0.0005424 | 0.0005424 | 0.0 | 0.10 Other | | 0.04756 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 56 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 615456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615456 -410.35672 -410.35672 -174.32404 280.55845 -217.03221 -586.49838 -410.35672 0 615500 -410.35836 -410.35836 -43.985583 -8.3561198 -49.859502 -73.741127 -410.35836 0 615600 -410.35845 -410.35845 0.29264551 0.57177823 -0.6470662 0.9532245 -410.35845 0 615700 -410.35845 -410.35845 0.49584346 0.6772671 -0.21754495 1.0278082 -410.35845 0 615800 -410.35845 -410.35845 0.56623863 0.63832244 1.2005272 -0.14013371 -410.35845 0 615900 -410.35845 -410.35845 0.059487337 0.050566026 -0.0083335505 0.13622953 -410.35845 0 616000 -410.35845 -410.35845 0.00026530575 -0.00043843356 -0.0051291089 0.0063634597 -410.35845 0 616073 -410.35845 -410.35845 -1.2218071e-05 -3.4476612e-06 -3.4583605e-05 1.3770524e-06 -410.35845 0 Loop time of 0.580982 on 1 procs for 617 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.356724061 -410.358450777 -410.358450777 Force two-norm initial, final = 0.606078 5.90963e-08 Force max component initial, final = 0.501861 2.95916e-08 Final line search alpha, max atom move = 1 2.95916e-08 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48898 | 0.48898 | 0.48898 | 0.0 | 84.17 Neigh | 0.026494 | 0.026494 | 0.026494 | 0.0 | 4.56 Comm | 0.016967 | 0.016967 | 0.016967 | 0.0 | 2.92 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00052857 | 0.00052857 | 0.00052857 | 0.0 | 0.09 Other | | 0.0479 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 62 Dangerous builds = 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 : 616073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616073 -410.40383 -410.40383 -161.51119 291.59161 -232.97914 -543.14604 -410.40383 0 616100 -410.40515 -410.40515 -91.324695 -181.63655 -52.578122 -39.759408 -410.40515 0 616200 -410.40528 -410.40528 0.62537416 -0.38100574 3.783393 -1.5262647 -410.40528 0 616300 -410.40528 -410.40528 -0.28327178 0.4302427 -0.56386115 -0.7161969 -410.40528 0 616400 -410.40528 -410.40528 -0.00036446033 0.00024887889 -0.00062907067 -0.0007131892 -410.40528 0 616500 -410.40528 -410.40528 1.2472003e-06 1.8754222e-05 -3.3890891e-05 1.887827e-05 -410.40528 0 616600 -410.40528 -410.40528 8.8630932e-09 1.1514328e-08 5.72341e-09 9.3515414e-09 -410.40528 0 616700 -410.40528 -410.40528 1.3494765e-09 3.2606312e-09 4.7726881e-09 -3.9848899e-09 -410.40528 0 616786 -410.40528 -410.40528 5.0316386e-10 1.2427263e-09 2.2525061e-09 -1.9857408e-09 -410.40528 0 Loop time of 0.690446 on 1 procs for 713 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.403833908 -410.405281816 -410.405281816 Force two-norm initial, final = 0.581006 3.54265e-12 Force max component initial, final = 0.464689 1.92718e-12 Final line search alpha, max atom move = 1 1.92718e-12 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58542 | 0.58542 | 0.58542 | 0.0 | 84.79 Neigh | 0.024504 | 0.024504 | 0.024504 | 0.0 | 3.55 Comm | 0.020264 | 0.020264 | 0.020264 | 0.0 | 2.93 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00067401 | 0.00067401 | 0.00067401 | 0.0 | 0.10 Other | | 0.05946 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 616786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616786 -410.43961 -410.43961 -99.920141 299.03584 -230.98777 -367.8085 -410.43961 0 616800 -410.44026 -410.44026 11.475278 79.394205 -18.297546 -26.670825 -410.44026 0 616900 -410.44038 -410.44038 -0.70316032 -8.4832422 -9.4045308 15.778292 -410.44038 0 617000 -410.44038 -410.44038 -1.7475373 -0.88552798 -3.4561083 -0.90097548 -410.44038 0 617100 -410.44038 -410.44038 1.1076933 0.043638036 1.8703702 1.4090715 -410.44038 0 617200 -410.44038 -410.44038 0.056215098 0.1711031 0.10475267 -0.10721048 -410.44038 0 617300 -410.44038 -410.44038 -7.0411799e-05 0.00054134819 -0.0012421071 0.00048952355 -410.44038 0 617400 -410.44038 -410.44038 -2.1814531e-06 3.5378764e-05 4.3115924e-06 -4.6234715e-05 -410.44038 0 617500 -410.44038 -410.44038 9.4262577e-08 6.1280497e-08 5.8635984e-08 1.6287125e-07 -410.44038 0 617600 -410.44038 -410.44038 1.3049633e-08 2.9758601e-08 1.7475255e-08 -8.0849577e-09 -410.44038 0 617640 -410.44038 -410.44038 -2.2462051e-09 -2.7035368e-09 -3.7405718e-09 -2.9450669e-10 -410.44038 0 Loop time of 0.834375 on 1 procs for 854 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.439609947 -410.440382145 -410.440382145 Force two-norm initial, final = 0.462708 5.43153e-12 Force max component initial, final = 0.314637 3.20014e-12 Final line search alpha, max atom move = 1 3.20014e-12 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70631 | 0.70631 | 0.70631 | 0.0 | 84.65 Neigh | 0.032244 | 0.032244 | 0.032244 | 0.0 | 3.86 Comm | 0.024144 | 0.024144 | 0.024144 | 0.0 | 2.89 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.00079632 | 0.00079632 | 0.00079632 | 0.0 | 0.10 Other | | 0.07069 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 74 Dangerous builds = 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 : 617640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617640 -410.45714 -410.45714 -49.573163 260.43778 -221.41575 -187.74152 -410.45714 0 617700 -410.45737 -410.45737 0.81989694 6.6262946 0.89786488 -5.0644687 -410.45737 0 617800 -410.45738 -410.45738 -1.1853266 1.9059568 -4.1603145 -1.3016221 -410.45738 0 617900 -410.45738 -410.45738 -1.2560331 -1.0512942 -0.72226621 -1.994539 -410.45738 0 618000 -410.45738 -410.45738 0.0011854306 0.019822351 -0.015220193 -0.0010458669 -410.45738 0 618100 -410.45738 -410.45738 -0.0015000967 -0.0017023091 -0.0019083596 -0.00088962125 -410.45738 0 618200 -410.45738 -410.45738 -1.288944e-05 -1.220829e-05 -9.9848187e-06 -1.6475213e-05 -410.45738 0 618300 -410.45738 -410.45738 -4.7490474e-07 -7.7676804e-07 -6.054838e-07 -4.2462392e-08 -410.45738 0 618400 -410.45738 -410.45738 2.7821169e-09 2.3014829e-09 4.2532267e-09 1.7916411e-09 -410.45738 0 618444 -410.45738 -410.45738 1.1000301e-08 1.6554825e-08 1.5710473e-08 7.3560527e-10 -410.45738 0 Loop time of 0.738306 on 1 procs for 804 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.457136276 -410.457380651 -410.457380651 Force two-norm initial, final = 0.337935 1.96905e-11 Force max component initial, final = 0.22277 1.41564e-11 Final line search alpha, max atom move = 1 1.41564e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64036 | 0.64036 | 0.64036 | 0.0 | 86.73 Neigh | 0.013131 | 0.013131 | 0.013131 | 0.0 | 1.78 Comm | 0.020402 | 0.020402 | 0.020402 | 0.0 | 2.76 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00071526 | 0.00071526 | 0.00071526 | 0.0 | 0.10 Other | | 0.06355 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 32 Dangerous builds = 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 : 618444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618444 -410.4524 -410.4524 22.710319 216.8837 -209.25696 60.504216 -410.4524 0 618500 -410.45247 -410.45247 7.4553005 5.4517614 5.1332352 11.780905 -410.45247 0 618600 -410.45247 -410.45247 -0.4383299 -0.54666956 -0.138638 -0.62968215 -410.45247 0 618700 -410.45247 -410.45247 -0.66088661 -1.1978677 0.025346415 -0.8101385 -410.45247 0 618800 -410.45247 -410.45247 0.96874164 1.951788 0.42886827 0.52556866 -410.45247 0 618900 -410.45247 -410.45247 0.043384787 0.026807465 0.051814738 0.051532157 -410.45247 0 619000 -410.45247 -410.45247 0.00042041708 0.00022888628 0.00038714359 0.00064522138 -410.45247 0 619100 -410.45247 -410.45247 5.9946437e-05 0.0001356574 1.0312978e-05 3.3868929e-05 -410.45247 0 619200 -410.45247 -410.45247 2.8806045e-08 9.5815661e-08 -5.2896357e-08 4.349883e-08 -410.45247 0 619300 -410.45247 -410.45247 5.2414946e-09 8.1394085e-09 7.2380295e-09 3.4704568e-10 -410.45247 0 619305 -410.45247 -410.45247 -5.1084819e-09 -8.5346174e-09 -3.6854227e-09 -3.1054057e-09 -410.45247 0 Loop time of 0.796259 on 1 procs for 861 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 = -410.45239668 -410.452470092 -410.452470092 Force two-norm initial, final = 0.2641 1.03899e-11 Force max component initial, final = 0.185507 7.29879e-12 Final line search alpha, max atom move = 1 7.29879e-12 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69969 | 0.69969 | 0.69969 | 0.0 | 87.87 Neigh | 0.0045102 | 0.0045102 | 0.0045102 | 0.0 | 0.57 Comm | 0.021695 | 0.021695 | 0.021695 | 0.0 | 2.72 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.00077105 | 0.00077105 | 0.00077105 | 0.0 | 0.10 Other | | 0.06943 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 619305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619305 -410.4232 -410.4232 88.315147 136.48264 -173.97046 302.43326 -410.4232 0 619400 -410.42372 -410.42372 0.48017338 2.2543891 -6.0803475 5.2664785 -410.42372 0 619500 -410.42372 -410.42372 -1.5933293 -3.4325861 -0.57372886 -0.77367283 -410.42372 0 619600 -410.42372 -410.42372 -0.18663972 -0.14892896 -0.16846607 -0.24252414 -410.42372 0 619700 -410.42372 -410.42372 0.59528605 0.53199431 0.22839644 1.0254674 -410.42372 0 619800 -410.42372 -410.42372 -0.002774518 -0.004027939 0.0042486556 -0.0085442708 -410.42372 0 619900 -410.42372 -410.42372 0.0042129278 -0.0050487735 0.014427913 0.0032596438 -410.42372 0 620000 -410.42372 -410.42372 0.00080886482 0.0022355061 -0.00091376733 0.0011048557 -410.42372 0 620100 -410.42372 -410.42372 8.7089903e-08 2.3076898e-07 -3.7299883e-08 6.7800607e-08 -410.42372 0 620200 -410.42372 -410.42372 2.1232029e-08 1.7379212e-08 2.835652e-08 1.7960356e-08 -410.42372 0 620218 -410.42372 -410.42372 3.1215901e-09 1.4988507e-09 3.3816144e-09 4.4843053e-09 -410.42372 0 Loop time of 0.919427 on 1 procs for 913 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.423197915 -410.423723366 -410.423723366 Force two-norm initial, final = 0.333299 5.7592e-12 Force max component initial, final = 0.258685 3.83533e-12 Final line search alpha, max atom move = 1 3.83533e-12 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80746 | 0.80746 | 0.80746 | 0.0 | 87.82 Neigh | 0.011197 | 0.011197 | 0.011197 | 0.0 | 1.22 Comm | 0.024124 | 0.024124 | 0.024124 | 0.0 | 2.62 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.02 Modify | 0.00083733 | 0.00083733 | 0.00083733 | 0.0 | 0.09 Other | | 0.07564 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 22 Dangerous builds = 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 : 620218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620218 -410.37023 -410.37023 179.01903 64.887415 -102.94098 575.11067 -410.37023 0 620300 -410.37192 -410.37192 32.716663 37.917916 42.799689 17.432384 -410.37192 0 620400 -410.37194 -410.37194 0.54932496 0.51101652 1.0672828 0.069675581 -410.37194 0 620500 -410.37194 -410.37194 -0.048518021 -0.0090429263 0.071521565 -0.2080327 -410.37194 0 620600 -410.37194 -410.37194 0.0027113834 0.4036054 -0.021335982 -0.37413527 -410.37194 0 620700 -410.37194 -410.37194 0.0037323839 0.0044582668 0.0035039338 0.0032349511 -410.37194 0 620800 -410.37194 -410.37194 0.00023996026 8.2756941e-05 0.00034711896 0.00029000487 -410.37194 0 620900 -410.37194 -410.37194 2.5293407e-05 -1.9046459e-05 4.7465074e-05 4.7461605e-05 -410.37194 0 621000 -410.37194 -410.37194 -1.11802e-08 1.6880944e-07 -1.4804874e-07 -5.4301303e-08 -410.37194 0 621037 -410.37194 -410.37194 -2.8117844e-07 -2.1426704e-07 -3.5544767e-07 -2.7382061e-07 -410.37194 0 Loop time of 0.804577 on 1 procs for 819 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.370227978 -410.37193873 -410.37193873 Force two-norm initial, final = 0.52978 4.2652e-10 Force max component initial, final = 0.491952 3.04121e-10 Final line search alpha, max atom move = 1 3.04121e-10 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6863 | 0.6863 | 0.6863 | 0.0 | 85.30 Neigh | 0.025353 | 0.025353 | 0.025353 | 0.0 | 3.15 Comm | 0.023071 | 0.023071 | 0.023071 | 0.0 | 2.87 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.00074482 | 0.00074482 | 0.00074482 | 0.0 | 0.09 Other | | 0.06892 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 54 Dangerous builds = 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 : 621037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621037 -410.29819 -410.29819 241.52584 -20.666601 -62.460613 807.70475 -410.29819 0 621100 -410.30131 -410.30131 -4.8229313 7.4952482 -57.913664 35.949622 -410.30131 0 621200 -410.30136 -410.30136 -0.12424335 -0.24934475 -0.20269148 0.079306176 -410.30136 0 621300 -410.30136 -410.30136 -0.011408411 0.016285615 -0.025682712 -0.024828136 -410.30136 0 621400 -410.30136 -410.30136 0.0018503755 -0.012055673 -0.017105475 0.034712275 -410.30136 0 621500 -410.30136 -410.30136 5.4230834e-05 5.0301562e-05 6.0051293e-05 5.2339648e-05 -410.30136 0 621552 -410.30136 -410.30136 -7.9693611e-07 -1.6655346e-06 -7.0370318e-08 -6.5490337e-07 -410.30136 0 Loop time of 0.510173 on 1 procs for 515 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 = -410.298188113 -410.301364369 -410.301364369 Force two-norm initial, final = 0.729971 1.56635e-09 Force max component initial, final = 0.691012 1.42538e-09 Final line search alpha, max atom move = 1 1.42538e-09 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41854 | 0.41854 | 0.41854 | 0.0 | 82.04 Neigh | 0.035147 | 0.035147 | 0.035147 | 0.0 | 6.89 Comm | 0.015075 | 0.015075 | 0.015075 | 0.0 | 2.95 Output | 8.8453e-05 | 8.8453e-05 | 8.8453e-05 | 0.0 | 0.02 Modify | 0.00045133 | 0.00045133 | 0.00045133 | 0.0 | 0.09 Other | | 0.04087 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 621552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621552 -410.21292 -410.21292 263.08795 -121.92979 -51.641925 962.83556 -410.21292 0 621600 -410.21718 -410.21718 17.517262 -4.2715261 11.430252 45.393059 -410.21718 0 621700 -410.2173 -410.2173 -0.7911413 -1.0856127 -0.7052102 -0.58260102 -410.2173 0 621800 -410.2173 -410.2173 0.42455853 1.2873741 0.2642039 -0.27790239 -410.2173 0 621900 -410.2173 -410.2173 0.13767478 -0.15716247 -0.020380198 0.59056701 -410.2173 0 622000 -410.2173 -410.2173 0.13589186 0.045387464 0.1490718 0.21321632 -410.2173 0 622100 -410.2173 -410.2173 0.00060057479 0.00038570456 -0.0001111557 0.0015271755 -410.2173 0 622200 -410.2173 -410.2173 0.00017115524 0.00029334433 0.0002694642 -4.9342817e-05 -410.2173 0 622300 -410.2173 -410.2173 6.7037342e-07 -2.1619326e-08 1.2947535e-06 7.3798614e-07 -410.2173 0 622400 -410.2173 -410.2173 -4.4378951e-08 -5.3995779e-08 5.2885249e-09 -8.4429598e-08 -410.2173 0 622500 -410.2173 -410.2173 3.7690235e-12 -2.2760599e-09 6.435712e-10 1.6437957e-09 -410.2173 0 622599 -410.2173 -410.2173 -3.9732821e-09 -2.0766379e-09 -7.4761125e-09 -2.367096e-09 -410.2173 0 Loop time of 1.04449 on 1 procs for 1047 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.212916731 -410.217300417 -410.217300417 Force two-norm initial, final = 0.873742 7.41258e-12 Force max component initial, final = 0.82389 6.39871e-12 Final line search alpha, max atom move = 1 6.39871e-12 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88681 | 0.88681 | 0.88681 | 0.0 | 84.90 Neigh | 0.035593 | 0.035593 | 0.035593 | 0.0 | 3.41 Comm | 0.030207 | 0.030207 | 0.030207 | 0.0 | 2.89 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.0010097 | 0.0010097 | 0.0010097 | 0.0 | 0.10 Other | | 0.09067 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 78 Dangerous builds = 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 : 622599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622599 -410.12166 -410.12166 317.83103 -166.05167 43.175257 1076.3695 -410.12166 0 622600 -410.12193 -410.12193 -362.23749 -480.84158 -389.55651 -216.31438 -410.12193 0 622700 -410.12692 -410.12692 7.192913 4.9831711 -2.4072109 19.002779 -410.12692 0 622800 -410.12696 -410.12696 2.7206641 5.7988335 3.9280591 -1.5649004 -410.12696 0 622900 -410.12696 -410.12696 -0.29644822 1.4507589 -0.51725746 -1.8228461 -410.12696 0 623000 -410.12696 -410.12696 -0.028598499 -0.30320182 -0.14617843 0.36358475 -410.12696 0 623100 -410.12696 -410.12696 0.033870529 0.051687587 0.013116016 0.036807985 -410.12696 0 623200 -410.12696 -410.12696 -8.2748015e-05 -9.0803572e-05 -7.7204733e-05 -8.0235739e-05 -410.12696 0 623276 -410.12696 -410.12696 2.5034786e-06 2.750876e-06 1.5042704e-06 3.2552893e-06 -410.12696 0 Loop time of 0.697761 on 1 procs for 677 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.121657526 -410.126963478 -410.126963478 Force two-norm initial, final = 0.978458 4.41187e-09 Force max component initial, final = 0.921252 2.78564e-09 Final line search alpha, max atom move = 1 2.78564e-09 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57064 | 0.57064 | 0.57064 | 0.0 | 81.78 Neigh | 0.046769 | 0.046769 | 0.046769 | 0.0 | 6.70 Comm | 0.021431 | 0.021431 | 0.021431 | 0.0 | 3.07 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00065517 | 0.00065517 | 0.00065517 | 0.0 | 0.09 Other | | 0.05812 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 112 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 : 623276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623276 -410.03098 -410.03098 296.17231 -200.91371 3.2699873 1086.1607 -410.03098 0 623300 -410.03573 -410.03573 86.656473 -35.42973 99.694686 195.70446 -410.03573 0 623400 -410.03618 -410.03618 -3.8071346 -1.5154371 -7.3174001 -2.5885666 -410.03618 0 623500 -410.03619 -410.03619 -5.2918163 -5.1531963 -4.3627824 -6.3594703 -410.03619 0 623600 -410.03619 -410.03619 0.24787114 0.085809894 0.32648081 0.33132271 -410.03619 0 623700 -410.03619 -410.03619 0.0045006494 0.0012592659 0.0013636104 0.010879072 -410.03619 0 623757 -410.03619 -410.03619 0.0011765915 -0.012175271 0.029842177 -0.014137131 -410.03619 0 Loop time of 0.472119 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 = -410.030984298 -410.036192515 -410.036192515 Force two-norm initial, final = 0.990184 3.22906e-05 Force max component initial, final = 0.929894 2.55549e-05 Final line search alpha, max atom move = 1 2.55549e-05 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38641 | 0.38641 | 0.38641 | 0.0 | 81.85 Neigh | 0.032757 | 0.032757 | 0.032757 | 0.0 | 6.94 Comm | 0.014298 | 0.014298 | 0.014298 | 0.0 | 3.03 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00042486 | 0.00042486 | 0.00042486 | 0.0 | 0.09 Other | | 0.03814 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 80 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 623757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623757 -410.0079 -410.0079 85.383952 14.680666 -74.296267 315.76746 -410.0079 0 623800 -410.00834 -410.00834 -6.9178045 -53.05428 20.49064 11.810227 -410.00834 0 623900 -410.00836 -410.00836 -1.9882898 -1.8735799 -3.6444763 -0.44681329 -410.00836 0 624000 -410.00836 -410.00836 0.021507944 0.19672442 0.57500482 -0.70720541 -410.00836 0 624100 -410.00836 -410.00836 -0.40027965 -0.5493367 -0.50363571 -0.14786653 -410.00836 0 624200 -410.00836 -410.00836 -0.00072432383 -0.0048358905 -0.00017174097 0.00283466 -410.00836 0 624300 -410.00836 -410.00836 0.00053789651 -0.00070879949 0.0025245964 -0.00020210741 -410.00836 0 624322 -410.00836 -410.00836 0.00056668466 0.0005159825 0.00041752534 0.00076654614 -410.00836 0 Loop time of 0.548647 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 = -410.007900934 -410.008362149 -410.008362149 Force two-norm initial, final = 0.290696 9.34906e-07 Force max component initial, final = 0.27041 6.56402e-07 Final line search alpha, max atom move = 1 6.56402e-07 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47048 | 0.47048 | 0.47048 | 0.0 | 85.75 Neigh | 0.015068 | 0.015068 | 0.015068 | 0.0 | 2.75 Comm | 0.015491 | 0.015491 | 0.015491 | 0.0 | 2.82 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00054789 | 0.00054789 | 0.00054789 | 0.0 | 0.10 Other | | 0.04696 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 38 Dangerous builds = 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 : 624322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624322 -409.91533 -409.91533 355.82656 -159.8192 42.624445 1184.6744 -409.91533 0 624400 -409.92098 -409.92098 -45.448472 -41.830185 -29.302607 -65.212624 -409.92098 0 624500 -409.92107 -409.92107 -0.3966813 -3.2288856 -0.48624418 2.5250859 -409.92107 0 624600 -409.92108 -409.92108 -0.74540662 -1.1242666 -0.62458224 -0.48737105 -409.92108 0 624700 -409.92108 -409.92108 0.096334412 0.57019842 0.038636587 -0.31983177 -409.92108 0 624800 -409.92108 -409.92108 -0.00077959869 -0.0092719151 0.010466608 -0.0035334888 -409.92108 0 624864 -409.92108 -409.92108 -0.00023344535 -0.00055634178 -1.0684528e-05 -0.00013330974 -409.92108 0 Loop time of 0.575676 on 1 procs for 542 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.915328815 -409.921075974 -409.921075974 Force two-norm initial, final = 1.06701 7.80054e-07 Force max component initial, final = 1.0146 4.7674e-07 Final line search alpha, max atom move = 1 4.7674e-07 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46042 | 0.46042 | 0.46042 | 0.0 | 79.98 Neigh | 0.050233 | 0.050233 | 0.050233 | 0.0 | 8.73 Comm | 0.017835 | 0.017835 | 0.017835 | 0.0 | 3.10 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00051403 | 0.00051403 | 0.00051403 | 0.0 | 0.09 Other | | 0.04655 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 113 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 : 624864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624864 -409.83963 -409.83963 301.51617 -159.23115 36.522286 1027.2574 -409.83963 0 624900 -409.84359 -409.84359 0.40073598 53.015484 -21.956995 -29.856281 -409.84359 0 625000 -409.84399 -409.84399 -4.0204256 -2.8417746 -4.5608553 -4.6586468 -409.84399 0 625100 -409.84399 -409.84399 -1.5007721 -1.3496493 -1.6739002 -1.4787667 -409.84399 0 625200 -409.84399 -409.84399 -0.28643117 -0.38259035 -0.32097541 -0.15572774 -409.84399 0 625300 -409.84399 -409.84399 0.0035925655 0.098821006 0.07766552 -0.16570883 -409.84399 0 625400 -409.84399 -409.84399 -0.016700971 0.006038294 -0.050270465 -0.0058707409 -409.84399 0 625500 -409.84399 -409.84399 0.0098228856 0.0072173931 0.02101195 0.0012393135 -409.84399 0 625600 -409.84399 -409.84399 -0.00021906772 0.00079455534 -0.0013515883 -0.00010017018 -409.84399 0 625700 -409.84399 -409.84399 -3.6846089e-07 -3.5040385e-07 -3.6156106e-07 -3.9341777e-07 -409.84399 0 625800 -409.84399 -409.84399 3.2271862e-08 -1.9130108e-08 7.3848554e-08 4.209714e-08 -409.84399 0 625875 -409.84399 -409.84399 -3.1306148e-09 -1.2574634e-08 1.4170304e-09 1.7657596e-09 -409.84399 0 Loop time of 0.9928 on 1 procs for 1011 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.839632044 -409.843991613 -409.843991613 Force two-norm initial, final = 0.929318 1.12171e-11 Force max component initial, final = 0.880091 1.07781e-11 Final line search alpha, max atom move = 1 1.07781e-11 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84084 | 0.84084 | 0.84084 | 0.0 | 84.69 Neigh | 0.038736 | 0.038736 | 0.038736 | 0.0 | 3.90 Comm | 0.028631 | 0.028631 | 0.028631 | 0.0 | 2.88 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.00097299 | 0.00097299 | 0.00097299 | 0.0 | 0.10 Other | | 0.08343 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 625875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625875 -409.77407 -409.77407 202.96133 -200.7996 -22.459829 832.14342 -409.77407 0 625900 -409.77684 -409.77684 -37.115265 -46.682161 -67.784105 3.1204716 -409.77684 0 626000 -409.77706 -409.77706 -0.92440337 -4.5740335 -0.9130086 2.713832 -409.77706 0 626100 -409.77706 -409.77706 -0.33234294 -0.065579602 -0.94694818 0.015498977 -409.77706 0 626200 -409.77706 -409.77706 -0.24977026 0.059586106 -0.23051221 -0.57838468 -409.77706 0 626300 -409.77706 -409.77706 0.087046304 0.075329527 0.055066838 0.13074255 -409.77706 0 626400 -409.77706 -409.77706 -0.009054915 -0.043315466 -0.10874633 0.12489705 -409.77706 0 626500 -409.77706 -409.77706 3.2981436e-05 0.00011366974 0.00084995431 -0.00086467974 -409.77706 0 626516 -409.77706 -409.77706 0.0036409453 0.010190568 -0.007038497 0.0077707651 -409.77706 0 Loop time of 0.595279 on 1 procs for 641 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 = -409.774069324 -409.777058457 -409.777058457 Force two-norm initial, final = 0.765322 1.27702e-05 Force max component initial, final = 0.713135 8.73641e-06 Final line search alpha, max atom move = 1 8.73641e-06 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50703 | 0.50703 | 0.50703 | 0.0 | 85.17 Neigh | 0.022032 | 0.022032 | 0.022032 | 0.0 | 3.70 Comm | 0.016948 | 0.016948 | 0.016948 | 0.0 | 2.85 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.0005548 | 0.0005548 | 0.0005548 | 0.0 | 0.09 Other | | 0.0486 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 51 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 626516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626516 -409.72014 -409.72014 164.23748 -171.53967 -22.349759 686.60187 -409.72014 0 626600 -409.72214 -409.72214 -7.4363379 -5.0378612 -5.3026608 -11.968492 -409.72214 0 626700 -409.72214 -409.72214 1.2300682 0.37870266 2.2793343 1.0321675 -409.72214 0 626800 -409.72214 -409.72214 0.57660709 1.2237654 0.070210938 0.4358449 -409.72214 0 626900 -409.72214 -409.72214 -0.023570758 0.052339768 0.093687069 -0.21673911 -409.72214 0 627000 -409.72214 -409.72214 0.0091765536 0.012028292 0.011917126 0.0035842428 -409.72214 0 627057 -409.72214 -409.72214 -0.00026671133 -0.0058832549 0.0034501179 0.0016330031 -409.72214 0 Loop time of 0.526302 on 1 procs for 541 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.720142043 -409.722143052 -409.722143052 Force two-norm initial, final = 0.632278 7.65678e-06 Force max component initial, final = 0.588538 5.04448e-06 Final line search alpha, max atom move = 1 5.04448e-06 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.448 | 0.448 | 0.448 | 0.0 | 85.12 Neigh | 0.018934 | 0.018934 | 0.018934 | 0.0 | 3.60 Comm | 0.014902 | 0.014902 | 0.014902 | 0.0 | 2.83 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.00054336 | 0.00054336 | 0.00054336 | 0.0 | 0.10 Other | | 0.04383 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 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 : 627057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627057 -409.67829 -409.67829 149.57386 -113.34601 13.231594 548.836 -409.67829 0 627100 -409.6795 -409.6795 -7.0688289 7.1726491 -13.760974 -14.618161 -409.6795 0 627200 -409.67957 -409.67957 -0.59623219 2.2029602 6.0954631 -10.08712 -409.67957 0 627300 -409.67957 -409.67957 -0.055846002 0.072660578 0.2040392 -0.44423779 -409.67957 0 627400 -409.67957 -409.67957 0.0005451404 -0.00027247907 0.0033415073 -0.0014336071 -409.67957 0 627500 -409.67957 -409.67957 -1.185503e-05 -2.9670363e-05 -2.8718516e-05 2.282379e-05 -409.67957 0 627600 -409.67957 -409.67957 -3.5219629e-09 2.1324455e-08 -7.0207969e-08 3.8317625e-08 -409.67957 0 627692 -409.67957 -409.67957 -5.4790655e-09 -2.9162354e-09 -1.1355916e-08 -2.1650451e-09 -409.67957 0 Loop time of 0.744397 on 1 procs for 635 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.678288826 -409.67957118 -409.67957118 Force two-norm initial, final = 0.500872 1.02858e-11 Force max component initial, final = 0.470533 9.73713e-12 Final line search alpha, max atom move = 1 9.73713e-12 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63396 | 0.63396 | 0.63396 | 0.0 | 85.16 Neigh | 0.026057 | 0.026057 | 0.026057 | 0.0 | 3.50 Comm | 0.018958 | 0.018958 | 0.018958 | 0.0 | 2.55 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00060797 | 0.00060797 | 0.00060797 | 0.0 | 0.08 Other | | 0.0647 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19538 ave 19538 max 19538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19538 Ave neighs/atom = 168.431 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 : 627692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627692 -409.64891 -409.64891 106.25292 -74.406791 10.156234 383.00931 -409.64891 0 627700 -409.64936 -409.64936 118.53415 45.364078 198.89449 111.34388 -409.64936 0 627800 -409.64954 -409.64954 1.4978384 -0.22994437 3.2617971 1.4616623 -409.64954 0 627900 -409.64954 -409.64954 -1.4429181 -1.3402397 -2.2798506 -0.70866409 -409.64954 0 628000 -409.64954 -409.64954 0.00044906511 0.0011403301 0.00060112139 -0.0003942562 -409.64954 0 628100 -409.64954 -409.64954 0.00044087063 0.00039999816 0.00061705473 0.00030555901 -409.64954 0 628116 -409.64954 -409.64954 1.5723816e-07 -1.9342296e-06 1.9296794e-06 4.7626465e-07 -409.64954 0 Loop time of 0.758796 on 1 procs for 424 steps with 116 atoms 63.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.648907076 -409.649544435 -409.649544435 Force two-norm initial, final = 0.348838 2.40707e-09 Force max component initial, final = 0.328417 1.65881e-09 Final line search alpha, max atom move = 1 1.65881e-09 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66579 | 0.66579 | 0.66579 | 0.0 | 87.74 Neigh | 0.021697 | 0.021697 | 0.021697 | 0.0 | 2.86 Comm | 0.013979 | 0.013979 | 0.013979 | 0.0 | 1.84 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.01 Modify | 0.00050163 | 0.00050163 | 0.00050163 | 0.0 | 0.07 Other | | 0.05673 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19546 ave 19546 max 19546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19546 Ave neighs/atom = 168.5 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 : 628116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628116 -409.63246 -409.63246 81.113457 12.904775 4.721104 225.71449 -409.63246 0 628200 -409.63269 -409.63269 -1.7985753 8.1949269 -3.2668921 -10.323761 -409.63269 0 628300 -409.63269 -409.63269 0.14857975 0.70007158 -0.59964213 0.34530981 -409.63269 0 628400 -409.63269 -409.63269 0.11268251 0.67626386 -0.1632414 -0.17497493 -409.63269 0 628500 -409.63269 -409.63269 0.014080033 -0.12882632 0.11999552 0.051070895 -409.63269 0 628600 -409.63269 -409.63269 0.0003141903 0.00049218248 0.00028695178 0.00016343664 -409.63269 0 628700 -409.63269 -409.63269 8.6611976e-07 -3.1722572e-06 1.1355721e-05 -5.5851046e-06 -409.63269 0 628794 -409.63269 -409.63269 4.418988e-08 6.6255528e-08 4.7203684e-08 1.9110429e-08 -409.63269 0 Loop time of 0.857653 on 1 procs for 678 steps with 116 atoms 79.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.632464097 -409.632692458 -409.632692458 Force two-norm initial, final = 0.202496 7.52332e-11 Force max component initial, final = 0.193565 5.68227e-11 Final line search alpha, max atom move = 1 5.68227e-11 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72861 | 0.72861 | 0.72861 | 0.0 | 84.95 Neigh | 0.016336 | 0.016336 | 0.016336 | 0.0 | 1.90 Comm | 0.035455 | 0.035455 | 0.035455 | 0.0 | 4.13 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00068259 | 0.00068259 | 0.00068259 | 0.0 | 0.08 Other | | 0.07644 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19538 ave 19538 max 19538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19538 Ave neighs/atom = 168.431 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 : 628794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628794 -409.62972 -409.62972 28.860492 35.509324 -0.28580355 51.357955 -409.62972 0 628800 -409.62973 -409.62973 -0.87829652 27.666345 -23.867884 -6.4333508 -409.62973 0 628900 -409.62974 -409.62974 -1.4729186 0.28609659 -3.656889 -1.0479634 -409.62974 0 629000 -409.62974 -409.62974 0.57665809 -0.44596986 1.1055902 1.070354 -409.62974 0 629100 -409.62974 -409.62974 0.13304378 -0.056652606 0.3734082 0.08237575 -409.62974 0 629200 -409.62974 -409.62974 0.00049823877 -0.0025819949 -0.0016262223 0.0057029335 -409.62974 0 629300 -409.62974 -409.62974 3.4940461e-06 -3.1212554e-05 0.00014365014 -0.00010195545 -409.62974 0 629400 -409.62974 -409.62974 -1.3767646e-06 -3.3572674e-06 -6.2139745e-07 -1.5162885e-07 -409.62974 0 629500 -409.62974 -409.62974 3.3307982e-10 1.5012135e-08 -5.2855899e-09 -8.7273059e-09 -409.62974 0 629518 -409.62974 -409.62974 4.776414e-08 2.5776866e-08 2.9951404e-08 8.7564151e-08 -409.62974 0 Loop time of 0.785178 on 1 procs for 724 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.629715953 -409.629743379 -409.629743379 Force two-norm initial, final = 0.0572225 8.42366e-11 Force max component initial, final = 0.0440466 7.50992e-11 Final line search alpha, max atom move = 1 7.50992e-11 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68669 | 0.68669 | 0.68669 | 0.0 | 87.46 Neigh | 0.0044763 | 0.0044763 | 0.0044763 | 0.0 | 0.57 Comm | 0.024847 | 0.024847 | 0.024847 | 0.0 | 3.16 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.10 Other | | 0.06824 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 629518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629518 -409.63977 -409.63977 -68.672482 -47.889954 -7.1676542 -150.95984 -409.63977 0 629600 -409.63989 -409.63989 0.12405747 -6.6619224 4.4227245 2.6113704 -409.63989 0 629700 -409.63989 -409.63989 -1.0354389 -0.53854526 -0.10975736 -2.458014 -409.63989 0 629800 -409.63989 -409.63989 -0.49663338 -0.17512586 -0.88029933 -0.43447494 -409.63989 0 629900 -409.63989 -409.63989 -0.00032166158 0.0057557102 -0.0078166721 0.0010959771 -409.63989 0 629940 -409.63989 -409.63989 -0.00083283958 0.0114754 -0.0073569005 -0.0066170187 -409.63989 0 Loop time of 0.49496 on 1 procs for 422 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.639774227 -409.639886931 -409.639886931 Force two-norm initial, final = 0.141873 1.30347e-05 Force max component initial, final = 0.129472 9.84162e-06 Final line search alpha, max atom move = 1 9.84162e-06 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41541 | 0.41541 | 0.41541 | 0.0 | 83.93 Neigh | 0.010636 | 0.010636 | 0.010636 | 0.0 | 2.15 Comm | 0.028582 | 0.028582 | 0.028582 | 0.0 | 5.77 Output | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.01 Modify | 0.000453 | 0.000453 | 0.000453 | 0.0 | 0.09 Other | | 0.03981 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 22 Dangerous builds = 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 : 629940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629940 -409.66354 -409.66354 -91.980069 37.41415 -11.362998 -301.99136 -409.66354 0 630000 -409.66394 -409.66394 -1.5721575 0.35960945 -0.28304671 -4.7930352 -409.66394 0 630100 -409.66395 -409.66395 -0.80436424 -0.89382089 -1.3188112 -0.20046065 -409.66395 0 630200 -409.66395 -409.66395 0.4503424 0.71556501 -0.24469263 0.88015481 -409.66395 0 630300 -409.66395 -409.66395 -0.00085343287 -0.03109334 0.00019630825 0.028336733 -409.66395 0 630400 -409.66395 -409.66395 0.00021057277 -9.9636932e-05 0.0010664937 -0.00033513842 -409.66395 0 630500 -409.66395 -409.66395 6.2513318e-06 7.5656275e-06 7.5412393e-06 3.6471287e-06 -409.66395 0 630600 -409.66395 -409.66395 -1.3497517e-08 -1.4914626e-09 -1.6595701e-08 -2.2405387e-08 -409.66395 0 630614 -409.66395 -409.66395 -2.1026213e-08 -5.6513612e-08 4.6201659e-08 -5.2766686e-08 -409.66395 0 Loop time of 1.04049 on 1 procs for 674 steps with 116 atoms 71.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.663542525 -409.663951617 -409.663951617 Force two-norm initial, final = 0.272339 7.78122e-11 Force max component initial, final = 0.258989 4.846e-11 Final line search alpha, max atom move = 1 4.846e-11 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9086 | 0.9086 | 0.9086 | 0.0 | 87.32 Neigh | 0.019568 | 0.019568 | 0.019568 | 0.0 | 1.88 Comm | 0.021242 | 0.021242 | 0.021242 | 0.0 | 2.04 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.01 Modify | 0.00074077 | 0.00074077 | 0.00074077 | 0.0 | 0.07 Other | | 0.09018 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 630614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630614 -409.69972 -409.69972 -124.00265 95.023603 -15.85347 -451.1781 -409.69972 0 630700 -409.70064 -409.70064 -11.073875 -16.555613 -4.0614416 -12.604569 -409.70064 0 630800 -409.70065 -409.70065 -2.6489635 -3.954232 -3.0017354 -0.99092321 -409.70065 0 630900 -409.70065 -409.70065 -0.12592045 0.15304717 -0.028863619 -0.50194491 -409.70065 0 631000 -409.70065 -409.70065 -0.018820298 -0.027399117 0.056876123 -0.085937901 -409.70065 0 631100 -409.70065 -409.70065 -8.77537e-06 -2.4772556e-05 -1.7383087e-05 1.5829533e-05 -409.70065 0 631200 -409.70065 -409.70065 2.9436942e-09 -1.5478888e-08 -3.1871508e-09 2.7497121e-08 -409.70065 0 631247 -409.70065 -409.70065 1.1251338e-08 1.4908055e-08 1.3702128e-08 5.1438312e-09 -409.70065 0 Loop time of 0.793935 on 1 procs for 633 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.699722316 -409.700647242 -409.700647242 Force two-norm initial, final = 0.412075 1.83884e-11 Force max component initial, final = 0.386893 1.27812e-11 Final line search alpha, max atom move = 1 1.27812e-11 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68141 | 0.68141 | 0.68141 | 0.0 | 85.83 Neigh | 0.022813 | 0.022813 | 0.022813 | 0.0 | 2.87 Comm | 0.021461 | 0.021461 | 0.021461 | 0.0 | 2.70 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00074148 | 0.00074148 | 0.00074148 | 0.0 | 0.09 Other | | 0.06738 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 631247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631247 -409.7481 -409.7481 -146.32374 141.64627 5.2363859 -585.85389 -409.7481 0 631300 -409.74965 -409.74965 59.157794 24.912838 104.22853 48.332012 -409.74965 0 631400 -409.74968 -409.74968 0.1366618 3.0297089 -5.2017785 2.582055 -409.74968 0 631500 -409.74969 -409.74969 0.59106392 -0.085633518 0.15332973 1.7054955 -409.74969 0 631600 -409.74969 -409.74969 0.068224018 -1.1861607 0.78003177 0.61080096 -409.74969 0 631700 -409.74969 -409.74969 0.24856765 0.41318111 0.2360003 0.096521538 -409.74969 0 631800 -409.74969 -409.74969 0.068297971 -0.089057326 0.013234003 0.28071724 -409.74969 0 631900 -409.74969 -409.74969 0.022495541 0.024064642 0.016171185 0.027250797 -409.74969 0 632000 -409.74969 -409.74969 -0.015165964 -0.035049411 -0.02804425 0.017595769 -409.74969 0 632012 -409.74969 -409.74969 -0.00030099473 -0.0011526656 -0.0008391809 0.0010888623 -409.74969 0 Loop time of 0.993564 on 1 procs for 765 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.748100258 -409.749685385 -409.749685385 Force two-norm initial, final = 0.538118 4.47579e-06 Force max component initial, final = 0.50231 1.13396e-06 Final line search alpha, max atom move = 1 1.13396e-06 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77387 | 0.77387 | 0.77387 | 0.0 | 77.89 Neigh | 0.11303 | 0.11303 | 0.11303 | 0.0 | 11.38 Comm | 0.026317 | 0.026317 | 0.026317 | 0.0 | 2.65 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.02 Modify | 0.00085807 | 0.00085807 | 0.00085807 | 0.0 | 0.09 Other | | 0.07934 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 632012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632012 -409.80867 -409.80867 -162.9181 186.18456 32.402167 -707.34101 -409.80867 0 632100 -409.81097 -409.81097 2.5624715 -20.651315 13.429493 14.909236 -409.81097 0 632200 -409.811 -409.811 0.76739854 0.48212741 0.084497311 1.7355709 -409.811 0 632300 -409.811 -409.811 0.32489714 1.2814035 0.17158596 -0.478298 -409.811 0 632400 -409.811 -409.811 -0.024396153 -0.0026597038 -0.026040855 -0.044487901 -409.811 0 632500 -409.811 -409.811 -0.0028770812 -0.0068790521 -0.0030338403 0.0012816489 -409.811 0 632600 -409.811 -409.811 -7.8759512e-08 1.2783307e-05 -1.5749122e-05 2.7295366e-06 -409.811 0 632700 -409.811 -409.811 1.5682686e-06 2.2411644e-06 1.0368427e-06 1.4267988e-06 -409.811 0 632800 -409.811 -409.811 3.7504209e-09 -4.8322009e-09 -8.2817906e-09 2.4365254e-08 -409.811 0 632900 -409.811 -409.811 3.8956102e-09 1.2445375e-09 3.6081076e-09 6.8341855e-09 -409.811 0 633000 -409.811 -409.811 2.7168425e-09 3.3489292e-09 4.0633446e-09 7.3825376e-10 -409.811 0 633063 -409.811 -409.811 -8.1951711e-10 -2.4834199e-10 -2.1753828e-09 -3.4826575e-11 -409.811 0 Loop time of 1.31091 on 1 procs for 1051 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.8086666 -409.810998186 -409.810998186 Force two-norm initial, final = 0.653649 2.24284e-12 Force max component initial, final = 0.606367 1.86451e-12 Final line search alpha, max atom move = 1 1.86451e-12 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1174 | 1.1174 | 1.1174 | 0.0 | 85.24 Neigh | 0.037476 | 0.037476 | 0.037476 | 0.0 | 2.86 Comm | 0.03717 | 0.03717 | 0.03717 | 0.0 | 2.84 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.02 Modify | 0.0013158 | 0.0013158 | 0.0013158 | 0.0 | 0.10 Other | | 0.1174 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 633063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633063 -409.87983 -409.87983 -232.51445 171.75908 -23.995937 -845.3065 -409.87983 0 633100 -409.88303 -409.88303 -47.24082 56.905829 -11.216525 -187.41177 -409.88303 0 633200 -409.88324 -409.88324 -10.683788 1.4799331 -21.080464 -12.450833 -409.88324 0 633300 -409.88324 -409.88324 0.36015393 0.46711258 0.041591154 0.57175807 -409.88324 0 633400 -409.88324 -409.88324 0.091618793 0.27532368 -0.027620759 0.02715346 -409.88324 0 633500 -409.88324 -409.88324 -0.010566023 -0.0096310955 -0.014390933 -0.0076760405 -409.88324 0 633600 -409.88324 -409.88324 5.9665977e-05 -4.6080002e-05 0.00028596359 -6.0885652e-05 -409.88324 0 633684 -409.88324 -409.88324 5.0621491e-07 0.00017464629 -7.0243839e-05 -0.0001028838 -409.88324 0 Loop time of 0.815298 on 1 procs for 621 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.879833495 -409.88324403 -409.88324403 Force two-norm initial, final = 0.771628 1.84385e-07 Force max component initial, final = 0.724501 1.49624e-07 Final line search alpha, max atom move = 1 1.49624e-07 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65809 | 0.65809 | 0.65809 | 0.0 | 80.72 Neigh | 0.044253 | 0.044253 | 0.044253 | 0.0 | 5.43 Comm | 0.023313 | 0.023313 | 0.023313 | 0.0 | 2.86 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00077057 | 0.00077057 | 0.00077057 | 0.0 | 0.09 Other | | 0.08875 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 633684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633684 -409.96126 -409.96126 -328.32736 107.06087 -31.123389 -1060.9196 -409.96126 0 633700 -409.9654 -409.9654 -365.71052 -456.11487 -358.57159 -282.44511 -409.9654 0 633800 -409.96626 -409.96626 -3.1263893 -4.3786493 -9.8295613 4.8290427 -409.96626 0 633900 -409.96628 -409.96628 3.0101038 3.337153 7.0598185 -1.36666 -409.96628 0 634000 -409.96628 -409.96628 0.66624785 -0.16183733 1.4277446 0.73283626 -409.96628 0 634100 -409.96628 -409.96628 -0.34176338 -0.83029748 -0.88163937 0.68664671 -409.96628 0 634200 -409.96628 -409.96628 0.0043357357 -0.091172773 0.054231077 0.049948904 -409.96628 0 634300 -409.96628 -409.96628 -0.014815351 -0.018622359 -0.009208996 -0.016614698 -409.96628 0 634400 -409.96628 -409.96628 0.00040391421 0.00065402086 -0.00011252064 0.0006702424 -409.96628 0 634417 -409.96628 -409.96628 -3.2038302e-05 0.00040759499 0.00044788128 -0.00095159117 -409.96628 0 Loop time of 1.17137 on 1 procs for 733 steps with 116 atoms 75.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.961255386 -409.966277486 -409.966277486 Force two-norm initial, final = 0.949793 1.71687e-06 Force max component initial, final = 0.909072 8.15503e-07 Final line search alpha, max atom move = 1 8.15503e-07 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96449 | 0.96449 | 0.96449 | 0.0 | 82.34 Neigh | 0.05617 | 0.05617 | 0.05617 | 0.0 | 4.80 Comm | 0.027061 | 0.027061 | 0.027061 | 0.0 | 2.31 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00088215 | 0.00088215 | 0.00088215 | 0.0 | 0.08 Other | | 0.1226 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 102 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 634417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634417 -410.05324 -410.05324 -334.74423 136.37891 -24.347502 -1116.2641 -410.05324 0 634500 -410.05887 -410.05887 -8.4016094 4.7079006 -43.461204 13.548475 -410.05887 0 634600 -410.05893 -410.05893 -1.1379629 -1.215047 0.080833888 -2.2796757 -410.05893 0 634700 -410.05893 -410.05893 -0.18399009 -0.20539135 -0.054923853 -0.29165506 -410.05893 0 634800 -410.05893 -410.05893 0.0008425226 -0.0072535095 0.032372897 -0.02259182 -410.05893 0 634900 -410.05893 -410.05893 -0.0001941129 0.0006998692 -0.0012750954 -7.1125004e-06 -410.05893 0 634991 -410.05893 -410.05893 1.5810499e-06 1.6506725e-06 3.5265368e-07 2.7398235e-06 -410.05893 0 Loop time of 0.651706 on 1 procs for 574 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.053242557 -410.058928874 -410.058928874 Force two-norm initial, final = 1.00232 7.06758e-09 Force max component initial, final = 0.956166 2.34728e-09 Final line search alpha, max atom move = 1 2.34728e-09 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53413 | 0.53413 | 0.53413 | 0.0 | 81.96 Neigh | 0.04159 | 0.04159 | 0.04159 | 0.0 | 6.38 Comm | 0.019688 | 0.019688 | 0.019688 | 0.0 | 3.02 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00059128 | 0.00059128 | 0.00059128 | 0.0 | 0.09 Other | | 0.0556 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 83 Dangerous builds = 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 : 634991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634991 -410.14998 -410.14998 -312.79979 154.41476 -37.621985 -1055.1921 -410.14998 0 635000 -410.1541 -410.1541 -308.22407 -268.40515 51.116795 -707.38386 -410.1541 0 635100 -410.15549 -410.15549 1.5943051 0.49463814 0.24809974 4.0401775 -410.15549 0 635200 -410.1555 -410.1555 0.86374631 -1.1436393 3.0679065 0.66697171 -410.1555 0 635300 -410.1555 -410.1555 -0.00096886289 -0.0040004423 -0.0067686902 0.0078625438 -410.1555 0 635368 -410.1555 -410.1555 0.005051594 0.0029313172 0.0055243607 0.0066991041 -410.1555 0 Loop time of 0.571629 on 1 procs for 377 steps with 116 atoms 74.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.149977216 -410.155501277 -410.155501277 Force two-norm initial, final = 0.956026 7.94499e-06 Force max component initial, final = 0.903545 5.73748e-06 Final line search alpha, max atom move = 1 5.73748e-06 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43223 | 0.43223 | 0.43223 | 0.0 | 75.61 Neigh | 0.066956 | 0.066956 | 0.066956 | 0.0 | 11.71 Comm | 0.025337 | 0.025337 | 0.025337 | 0.0 | 4.43 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.00038123 | 0.00038123 | 0.00038123 | 0.0 | 0.07 Other | | 0.04666 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 76 Dangerous builds = 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 : 635368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635368 -410.24508 -410.24508 -258.87791 141.16747 38.077292 -955.87849 -410.24508 0 635400 -410.24977 -410.24977 39.419666 -36.786825 82.766385 72.279439 -410.24977 0 635500 -410.25016 -410.25016 -3.539077 -22.509355 -1.4921199 13.384243 -410.25016 0 635600 -410.25018 -410.25018 0.52189782 0.094589804 -0.06937982 1.5404835 -410.25018 0 635700 -410.25018 -410.25018 0.17498959 0.41916715 -0.0029164858 0.10871811 -410.25018 0 635800 -410.25018 -410.25018 -0.13717939 -0.35320272 -0.052235956 -0.0060995043 -410.25018 0 635900 -410.25018 -410.25018 0.004765728 0.0046643978 0.0052751432 0.004357643 -410.25018 0 635905 -410.25018 -410.25018 -1.4949333e-05 -0.00016360607 0.00025827845 -0.00013952038 -410.25018 0 Loop time of 0.609036 on 1 procs for 537 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 = -410.245079553 -410.250177234 -410.250177234 Force two-norm initial, final = 0.870285 5.9829e-07 Force max component initial, final = 0.818259 2.21035e-07 Final line search alpha, max atom move = 1 2.21035e-07 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49438 | 0.49438 | 0.49438 | 0.0 | 81.17 Neigh | 0.044463 | 0.044463 | 0.044463 | 0.0 | 7.30 Comm | 0.018558 | 0.018558 | 0.018558 | 0.0 | 3.05 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.02 Modify | 0.00056243 | 0.00056243 | 0.00056243 | 0.0 | 0.09 Other | | 0.05094 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 92 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 635905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635905 -410.33266 -410.33266 -221.52608 91.169997 71.500237 -827.24848 -410.33266 0 636000 -410.33657 -410.33657 23.247506 24.364946 33.527917 11.849655 -410.33657 0 636100 -410.3366 -410.3366 0.27682274 5.3877733 -1.5092835 -3.0480216 -410.3366 0 636200 -410.33661 -410.33661 0.15517977 -0.12201639 0.46788958 0.11966612 -410.33661 0 636300 -410.33661 -410.33661 -0.00056071626 0.044772033 -0.033921607 -0.012532574 -410.33661 0 636400 -410.33661 -410.33661 0.00010586468 -0.00091267499 -0.0274012 0.028631469 -410.33661 0 636462 -410.33661 -410.33661 -0.013633237 -0.016018497 -0.00097920733 -0.023902008 -410.33661 0 Loop time of 0.62157 on 1 procs for 557 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 = -410.332657846 -410.336605981 -410.336605981 Force two-norm initial, final = 0.755325 2.50152e-05 Force max component initial, final = 0.707963 2.04597e-05 Final line search alpha, max atom move = 1 2.04597e-05 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51113 | 0.51113 | 0.51113 | 0.0 | 82.23 Neigh | 0.038641 | 0.038641 | 0.038641 | 0.0 | 6.22 Comm | 0.018425 | 0.018425 | 0.018425 | 0.0 | 2.96 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00056291 | 0.00056291 | 0.00056291 | 0.0 | 0.09 Other | | 0.05269 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 636462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636462 -410.4067 -410.4067 -191.74154 -6.9023621 92.329579 -660.65183 -410.4067 0 636500 -410.4093 -410.4093 1.9014567 -103.6457 113.0341 -3.6840339 -410.4093 0 636600 -410.40948 -410.40948 0.41726978 0.053939947 0.42318 0.77468938 -410.40948 0 636700 -410.40948 -410.40948 0.044557148 0.12515824 -0.20189211 0.21040531 -410.40948 0 636800 -410.40948 -410.40948 0.0052445912 0.0040098535 -0.002573337 0.014297257 -410.40948 0 636900 -410.40948 -410.40948 -1.423498e-05 2.439281e-05 2.0495523e-06 -6.9147303e-05 -410.40948 0 637000 -410.40948 -410.40948 -1.344169e-05 -1.9769499e-05 -1.4814064e-05 -5.7415083e-06 -410.40948 0 637100 -410.40948 -410.40948 -1.2271124e-08 -9.2253219e-09 -1.4050416e-08 -1.3537634e-08 -410.40948 0 637145 -410.40948 -410.40948 2.0519094e-08 1.2779788e-08 2.6191422e-08 2.2586072e-08 -410.40948 0 Loop time of 0.750958 on 1 procs for 683 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.406699649 -410.409483753 -410.409483753 Force two-norm initial, final = 0.605743 3.32715e-11 Force max component initial, final = 0.565268 2.24037e-11 Final line search alpha, max atom move = 1 2.24037e-11 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62616 | 0.62616 | 0.62616 | 0.0 | 83.38 Neigh | 0.037272 | 0.037272 | 0.037272 | 0.0 | 4.96 Comm | 0.022034 | 0.022034 | 0.022034 | 0.0 | 2.93 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00067973 | 0.00067973 | 0.00067973 | 0.0 | 0.09 Other | | 0.06466 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 637145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637145 -410.46105 -410.46105 -111.09312 -56.831955 163.00766 -439.45507 -410.46105 0 637200 -410.46226 -410.46226 -9.9701484 -5.9920654 -22.314962 -1.6034173 -410.46226 0 637300 -410.4623 -410.4623 -2.3151483 -0.97613934 0.29796049 -6.2672661 -410.4623 0 637400 -410.4623 -410.4623 0.33044845 0.93862776 -0.38469777 0.43741538 -410.4623 0 637500 -410.4623 -410.4623 0.015330643 -0.097105893 -0.049200387 0.19229821 -410.4623 0 637526 -410.4623 -410.4623 -0.025952942 -0.016823192 -0.013192447 -0.047843188 -410.4623 0 Loop time of 0.606358 on 1 procs for 381 steps with 116 atoms 74.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.461052464 -410.462296346 -410.462296346 Force two-norm initial, final = 0.427928 9.97381e-05 Force max component initial, final = 0.375933 4.09333e-05 Final line search alpha, max atom move = 1 4.09333e-05 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4493 | 0.4493 | 0.4493 | 0.0 | 74.10 Neigh | 0.040912 | 0.040912 | 0.040912 | 0.0 | 6.75 Comm | 0.029653 | 0.029653 | 0.029653 | 0.0 | 4.89 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00042057 | 0.00042057 | 0.00042057 | 0.0 | 0.07 Other | | 0.08598 | | | 14.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 84 Dangerous builds = 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 : 637526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637526 -410.49002 -410.49002 -86.862018 -179.67731 206.31139 -287.22013 -410.49002 0 637600 -410.49049 -410.49049 -7.0598216 2.491668 -6.0554906 -17.615642 -410.49049 0 637700 -410.49049 -410.49049 0.36658261 0.25849338 -0.019134359 0.86038881 -410.49049 0 637800 -410.49049 -410.49049 -0.12955562 0.17465082 -0.22078381 -0.34253386 -410.49049 0 637900 -410.49049 -410.49049 0.028480157 -0.21756583 0.39657032 -0.093564022 -410.49049 0 638000 -410.49049 -410.49049 -0.00035660109 -0.00013520953 -0.00065563093 -0.00027896282 -410.49049 0 638100 -410.49049 -410.49049 -9.299334e-07 -1.0896084e-06 -5.0967066e-06 3.3965148e-06 -410.49049 0 638200 -410.49049 -410.49049 -7.2915389e-08 -1.2918075e-07 -4.930233e-08 -4.0263087e-08 -410.49049 0 638300 -410.49049 -410.49049 5.2597096e-09 3.5399544e-08 -1.587367e-08 -3.7467456e-09 -410.49049 0 638400 -410.49049 -410.49049 -7.2636968e-09 -5.6042327e-09 -1.123271e-08 -4.9541475e-09 -410.49049 0 638404 -410.49049 -410.49049 -1.4727339e-09 3.7980116e-10 1.3036994e-09 -6.1017022e-09 -410.49049 0 Loop time of 1.08619 on 1 procs for 878 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.490024528 -410.490493426 -410.490493426 Force two-norm initial, final = 0.348938 5.75655e-12 Force max component initial, final = 0.24568 5.21963e-12 Final line search alpha, max atom move = 1 5.21963e-12 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94915 | 0.94915 | 0.94915 | 0.0 | 87.38 Neigh | 0.023556 | 0.023556 | 0.023556 | 0.0 | 2.17 Comm | 0.026917 | 0.026917 | 0.026917 | 0.0 | 2.48 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.02 Modify | 0.00094366 | 0.00094366 | 0.00094366 | 0.0 | 0.09 Other | | 0.08541 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 638404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638404 -410.49351 -410.49351 -9.2940865 -252.73759 245.08119 -20.22586 -410.49351 0 638500 -410.49358 -410.49358 0.095318832 0.21304553 0.11094868 -0.03803771 -410.49358 0 638600 -410.49358 -410.49358 0.18285795 0.29258357 0.11797319 0.13801708 -410.49358 0 638700 -410.49358 -410.49358 0.13986266 0.084885506 0.16944088 0.1652616 -410.49358 0 638800 -410.49358 -410.49358 -0.0015771659 -0.018284914 0.0063604397 0.0071929765 -410.49358 0 638900 -410.49358 -410.49358 5.1884734e-05 8.8637349e-06 0.00033759935 -0.00019080888 -410.49358 0 639000 -410.49358 -410.49358 5.0695331e-05 5.5770737e-05 4.7282633e-05 4.9032623e-05 -410.49358 0 639100 -410.49358 -410.49358 2.632129e-08 5.7606361e-07 -6.8328636e-07 1.8618663e-07 -410.49358 0 639200 -410.49358 -410.49358 -1.3394223e-09 -2.5864331e-09 -4.9326521e-09 3.5008182e-09 -410.49358 0 639206 -410.49358 -410.49358 1.4307549e-09 5.8737625e-09 -6.3981538e-09 4.8166561e-09 -410.49358 0 Loop time of 0.881995 on 1 procs for 802 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.493506996 -410.493580463 -410.493580463 Force two-norm initial, final = 0.302331 9.40946e-12 Force max component initial, final = 0.21617 5.47124e-12 Final line search alpha, max atom move = 1 5.47124e-12 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77631 | 0.77631 | 0.77631 | 0.0 | 88.02 Neigh | 0.0077002 | 0.0077002 | 0.0077002 | 0.0 | 0.87 Comm | 0.02292 | 0.02292 | 0.02292 | 0.0 | 2.60 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.00081897 | 0.00081897 | 0.00081897 | 0.0 | 0.09 Other | | 0.07406 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 14 Dangerous builds = 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 : 639206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639206 -410.47434 -410.47434 55.934059 -310.15813 268.84727 209.11304 -410.47434 0 639300 -410.47464 -410.47464 8.1714984 10.627203 5.3318902 8.5554024 -410.47464 0 639400 -410.47464 -410.47464 -0.10626041 0.081242486 -0.10393493 -0.29608879 -410.47464 0 639500 -410.47464 -410.47464 -0.012759339 0.011584575 -0.064223071 0.014360479 -410.47464 0 639600 -410.47464 -410.47464 -0.0029803375 0.015375302 -0.020793292 -0.0035230233 -410.47464 0 639629 -410.47464 -410.47464 0.00067800002 0.010987067 -0.018881408 0.0099283412 -410.47464 0 Loop time of 0.525387 on 1 procs for 423 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.4743414 -410.474642306 -410.474642306 Force two-norm initial, final = 0.39866 2.06612e-05 Force max component initial, final = 0.265281 1.61466e-05 Final line search alpha, max atom move = 1 1.61466e-05 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45717 | 0.45717 | 0.45717 | 0.0 | 87.02 Neigh | 0.013936 | 0.013936 | 0.013936 | 0.0 | 2.65 Comm | 0.013144 | 0.013144 | 0.013144 | 0.0 | 2.50 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00044227 | 0.00044227 | 0.00044227 | 0.0 | 0.08 Other | | 0.04062 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 30 Dangerous builds = 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 : 639629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639629 -410.43854 -410.43854 71.349341 -347.28497 254.48739 306.84561 -410.43854 0 639700 -410.43924 -410.43924 3.6546595 0.8134892 4.5650089 5.5854803 -410.43924 0 639800 -410.43924 -410.43924 0.36302925 0.29169977 0.12152739 0.67586058 -410.43924 0 639900 -410.43924 -410.43924 0.47189301 0.4571892 0.579287 0.37920282 -410.43924 0 640000 -410.43924 -410.43924 -0.0070790968 -0.067444415 0.0049707595 0.041236366 -410.43924 0 640100 -410.43924 -410.43924 -0.011243305 -0.045728544 0.0053266411 0.0066719883 -410.43924 0 640200 -410.43924 -410.43924 -0.0039312643 -0.0038927762 -0.003205345 -0.0046956716 -410.43924 0 640250 -410.43924 -410.43924 0.00078984011 -0.002505894 -0.002997686 0.0078731003 -410.43924 0 Loop time of 0.707488 on 1 procs for 621 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 = -410.438541586 -410.439243387 -410.439243387 Force two-norm initial, final = 0.463489 7.58331e-06 Force max component initial, final = 0.297048 6.7335e-06 Final line search alpha, max atom move = 1 6.7335e-06 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60999 | 0.60999 | 0.60999 | 0.0 | 86.22 Neigh | 0.015244 | 0.015244 | 0.015244 | 0.0 | 2.15 Comm | 0.019623 | 0.019623 | 0.019623 | 0.0 | 2.77 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00066566 | 0.00066566 | 0.00066566 | 0.0 | 0.09 Other | | 0.06185 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 640250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640250 -410.39307 -410.39307 91.052926 -351.67003 237.89191 386.9369 -410.39307 0 640300 -410.39406 -410.39406 8.5751671 -35.198837 23.210973 37.713365 -410.39406 0 640400 -410.39409 -410.39409 -1.6139627 0.45911381 -1.7785784 -3.5224234 -410.39409 0 640500 -410.39409 -410.39409 -0.28380533 -0.33412821 -0.34040731 -0.17688045 -410.39409 0 640600 -410.39409 -410.39409 -0.2610655 -0.20067047 -0.48925575 -0.093270289 -410.39409 0 640700 -410.39409 -410.39409 -0.098687507 0.12179279 -0.29001342 -0.1278419 -410.39409 0 640800 -410.39409 -410.39409 -0.065855669 -0.153861 -0.21162286 0.16791685 -410.39409 0 640900 -410.39409 -410.39409 -0.10548565 -0.16292176 -0.094938855 -0.058596332 -410.39409 0 641000 -410.39409 -410.39409 -8.2713219e-05 -0.0011951355 0.0042447892 -0.0032977933 -410.39409 0 641100 -410.39409 -410.39409 -3.2926136e-07 -7.7485816e-06 6.3576284e-07 6.1250347e-06 -410.39409 0 641200 -410.39409 -410.39409 1.9721984e-09 -2.4519936e-08 -1.0934431e-08 4.1370962e-08 -410.39409 0 641280 -410.39409 -410.39409 1.5465734e-09 -5.470099e-09 7.1162178e-09 2.9936014e-09 -410.39409 0 Loop time of 1.13964 on 1 procs for 1030 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 = -410.393070368 -410.394088974 -410.394088974 Force two-norm initial, final = 0.507933 8.30077e-12 Force max component initial, final = 0.330988 6.08669e-12 Final line search alpha, max atom move = 1 6.08669e-12 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99425 | 0.99425 | 0.99425 | 0.0 | 87.24 Neigh | 0.016272 | 0.016272 | 0.016272 | 0.0 | 1.43 Comm | 0.030329 | 0.030329 | 0.030329 | 0.0 | 2.66 Output | 0.00025558 | 0.00025558 | 0.00025558 | 0.0 | 0.02 Modify | 0.0011137 | 0.0011137 | 0.0011137 | 0.0 | 0.10 Other | | 0.09742 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 641280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641280 -410.34409 -410.34409 109.69797 -329.25965 218.25582 440.09775 -410.34409 0 641300 -410.34521 -410.34521 -5.8210155 86.212413 -62.593292 -41.082168 -410.34521 0 641400 -410.34533 -410.34533 -4.8251678 -2.9265253 -2.3690864 -9.1798918 -410.34533 0 641500 -410.34533 -410.34533 0.8618273 0.9177037 1.7709416 -0.10316344 -410.34533 0 641600 -410.34533 -410.34533 0.37572192 -0.20724129 0.74238587 0.59202117 -410.34533 0 641700 -410.34533 -410.34533 -0.035715242 -0.024666771 -0.025478683 -0.057000273 -410.34533 0 641800 -410.34533 -410.34533 -0.0026193261 -0.0073506986 0.0052387612 -0.005746041 -410.34533 0 641869 -410.34533 -410.34533 0.0021150937 0.0026801319 0.0017525433 0.0019126058 -410.34533 0 Loop time of 0.624959 on 1 procs for 589 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.344092009 -410.345333466 -410.345333466 Force two-norm initial, final = 0.525572 3.20374e-06 Force max component initial, final = 0.376493 2.29365e-06 Final line search alpha, max atom move = 1 2.29365e-06 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52485 | 0.52485 | 0.52485 | 0.0 | 83.98 Neigh | 0.027759 | 0.027759 | 0.027759 | 0.0 | 4.44 Comm | 0.018308 | 0.018308 | 0.018308 | 0.0 | 2.93 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00060058 | 0.00060058 | 0.00060058 | 0.0 | 0.10 Other | | 0.05332 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 58 Dangerous builds = 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 : 641869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641869 -410.29698 -410.29698 135.06052 -283.23702 204.26593 484.15264 -410.29698 0 641900 -410.29812 -410.29812 31.171867 53.902028 4.3977435 35.215829 -410.29812 0 642000 -410.2982 -410.2982 0.34392976 0.04689863 0.30767433 0.67721631 -410.2982 0 642100 -410.2982 -410.2982 0.56331548 0.4393189 0.48790462 0.76272292 -410.2982 0 642200 -410.2982 -410.2982 0.79393608 1.9887213 0.25375623 0.13933076 -410.2982 0 642300 -410.2982 -410.2982 -0.034845124 -0.17411049 -0.03037128 0.0999464 -410.2982 0 642400 -410.2982 -410.2982 0.0019181368 0.0019671063 0.060649288 -0.056861984 -410.2982 0 642500 -410.2982 -410.2982 0.001643894 0.0040680078 0.0010812741 -0.00021759996 -410.2982 0 642530 -410.2982 -410.2982 0.00926126 0.014728191 0.0077095115 0.0053460778 -410.2982 0 Loop time of 0.791465 on 1 procs for 661 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.296982244 -410.298202552 -410.298202552 Force two-norm initial, final = 0.529694 1.50402e-05 Force max component initial, final = 0.414224 1.26051e-05 Final line search alpha, max atom move = 1 1.26051e-05 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6667 | 0.6667 | 0.6667 | 0.0 | 84.24 Neigh | 0.026398 | 0.026398 | 0.026398 | 0.0 | 3.34 Comm | 0.036087 | 0.036087 | 0.036087 | 0.0 | 4.56 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00066185 | 0.00066185 | 0.00066185 | 0.0 | 0.08 Other | | 0.06148 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 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 : 642530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642530 -410.25565 -410.25565 154.79482 -184.79946 179.99155 469.19236 -410.25565 0 642600 -410.25668 -410.25668 -3.1911882 -10.870569 -17.939124 19.236128 -410.25668 0 642700 -410.2567 -410.2567 -0.13361032 -0.26253655 0.9794253 -1.1177197 -410.2567 0 642800 -410.2567 -410.2567 -0.14571617 0.89388671 -1.6909543 0.35991911 -410.2567 0 642900 -410.2567 -410.2567 0.0633556 -2.3258539 0.53871855 1.9772021 -410.2567 0 643000 -410.2567 -410.2567 6.79699e-05 -0.00016509591 6.2802827e-05 0.00030620278 -410.2567 0 643100 -410.2567 -410.2567 3.2225656e-05 1.6077637e-05 2.9858814e-05 5.0740517e-05 -410.2567 0 643200 -410.2567 -410.2567 -1.3897802e-08 -6.4577127e-08 1.7713229e-08 5.1704928e-09 -410.2567 0 643300 -410.2567 -410.2567 -1.0584294e-08 -1.2348813e-08 -1.6546872e-08 -2.8571973e-09 -410.2567 0 643327 -410.2567 -410.2567 8.8307409e-09 6.6264541e-09 -7.3183921e-10 2.0597608e-08 -410.2567 0 Loop time of 1.06111 on 1 procs for 797 steps with 116 atoms 80.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.255653862 -410.256699838 -410.256699838 Force two-norm initial, final = 0.475519 2.10165e-11 Force max component initial, final = 0.401469 1.76231e-11 Final line search alpha, max atom move = 1 1.76231e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91184 | 0.91184 | 0.91184 | 0.0 | 85.93 Neigh | 0.020545 | 0.020545 | 0.020545 | 0.0 | 1.94 Comm | 0.024238 | 0.024238 | 0.024238 | 0.0 | 2.28 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00083685 | 0.00083685 | 0.00083685 | 0.0 | 0.08 Other | | 0.1035 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 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 : 643327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643327 -410.22406 -410.22406 121.12046 -132.93583 133.41706 362.88014 -410.22406 0 643400 -410.22469 -410.22469 6.662111 5.2857284 12.440863 2.2597413 -410.22469 0 643500 -410.2247 -410.2247 -0.36908654 -0.35602384 -0.42941424 -0.32182153 -410.2247 0 643600 -410.2247 -410.2247 0.0047792556 0.016532811 -0.004566221 0.0023711764 -410.2247 0 643700 -410.2247 -410.2247 -4.1007594e-05 -1.2661533e-05 -1.8025178e-05 -9.233607e-05 -410.2247 0 643800 -410.2247 -410.2247 -5.960596e-09 -7.7201389e-09 -9.2548333e-09 -9.0681577e-10 -410.2247 0 643900 -410.2247 -410.2247 2.5316327e-09 5.6562648e-09 1.5527721e-09 3.8586111e-10 -410.2247 0 643905 -410.2247 -410.2247 -2.6884969e-09 -1.5703898e-09 -4.2606224e-09 -2.2344786e-09 -410.2247 0 Loop time of 0.657389 on 1 procs for 578 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.224064301 -410.22469689 -410.22469689 Force two-norm initial, final = 0.363703 4.53541e-12 Force max component initial, final = 0.310543 3.64632e-12 Final line search alpha, max atom move = 1 3.64632e-12 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54722 | 0.54722 | 0.54722 | 0.0 | 83.24 Neigh | 0.023645 | 0.023645 | 0.023645 | 0.0 | 3.60 Comm | 0.01832 | 0.01832 | 0.01832 | 0.0 | 2.79 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00060368 | 0.00060368 | 0.00060368 | 0.0 | 0.09 Other | | 0.06749 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 643905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643905 -410.20266 -410.20266 79.154301 -87.237557 82.411727 242.28873 -410.20266 0 644000 -410.20294 -410.20294 1.4125003 6.7466465 -0.16628572 -2.3428599 -410.20294 0 644100 -410.20294 -410.20294 1.3983787 1.003959 0.51201031 2.6791668 -410.20294 0 644200 -410.20294 -410.20294 0.47485055 0.56536799 0.82007077 0.039112895 -410.20294 0 644300 -410.20294 -410.20294 -0.067141399 -0.07051488 -0.03650757 -0.094401745 -410.20294 0 644400 -410.20294 -410.20294 0.002305722 0.0021017033 0.0023885914 0.0024268712 -410.20294 0 644500 -410.20294 -410.20294 0.00012145346 0.00010476165 0.00011589392 0.00014370481 -410.20294 0 644600 -410.20294 -410.20294 3.7725371e-07 -1.5655247e-06 6.3368211e-06 -3.6395352e-06 -410.20294 0 644700 -410.20294 -410.20294 -2.4500898e-09 3.0199134e-09 -3.7443063e-09 -6.6258766e-09 -410.20294 0 644800 -410.20294 -410.20294 -5.8371692e-10 -2.5693289e-09 9.858705e-10 -1.6769235e-10 -410.20294 0 644816 -410.20294 -410.20294 6.770604e-10 8.8070709e-10 1.8496827e-10 9.6550583e-10 -410.20294 0 Loop time of 0.970691 on 1 procs for 911 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 = -410.202659769 -410.202937342 -410.202937342 Force two-norm initial, final = 0.240428 1.55907e-12 Force max component initial, final = 0.207365 8.26306e-13 Final line search alpha, max atom move = 1 8.26306e-13 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83587 | 0.83587 | 0.83587 | 0.0 | 86.11 Neigh | 0.021625 | 0.021625 | 0.021625 | 0.0 | 2.23 Comm | 0.026818 | 0.026818 | 0.026818 | 0.0 | 2.76 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.02 Modify | 0.0009141 | 0.0009141 | 0.0009141 | 0.0 | 0.09 Other | | 0.08526 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 47 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 : 644816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644816 -410.1932 -410.1932 65.720832 29.158423 38.72583 129.27824 -410.1932 0 644900 -410.19328 -410.19328 2.9748563 6.0995494 3.4566107 -0.63159119 -410.19328 0 645000 -410.19328 -410.19328 1.2870832 2.2203771 2.6497153 -1.0088428 -410.19328 0 645100 -410.19328 -410.19328 0.40632055 -0.02216211 0.33743023 0.90369355 -410.19328 0 645200 -410.19328 -410.19328 -0.44691619 -0.75193293 0.64042577 -1.2292414 -410.19328 0 645300 -410.19328 -410.19328 -0.039609891 0.12253026 -0.042240536 -0.1991194 -410.19328 0 645400 -410.19328 -410.19328 0.01105054 -0.0060911356 -0.0067653835 0.04600814 -410.19328 0 645500 -410.19328 -410.19328 -0.0020402857 -0.0027292596 0.00047730519 -0.0038689029 -410.19328 0 645600 -410.19328 -410.19328 1.5322907e-07 -1.447447e-06 -1.1705691e-06 3.0777033e-06 -410.19328 0 645700 -410.19328 -410.19328 1.3983774e-08 6.7419564e-09 1.924201e-08 1.5967355e-08 -410.19328 0 645720 -410.19328 -410.19328 -3.0027882e-09 4.0699218e-10 -4.1310937e-09 -5.2842632e-09 -410.19328 0 Loop time of 1.05901 on 1 procs for 904 steps with 116 atoms 81.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.193196444 -410.193277958 -410.193277958 Force two-norm initial, final = 0.123301 6.85216e-12 Force max component initial, final = 0.110652 4.52292e-12 Final line search alpha, max atom move = 1 4.52292e-12 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92426 | 0.92426 | 0.92426 | 0.0 | 87.28 Neigh | 0.010309 | 0.010309 | 0.010309 | 0.0 | 0.97 Comm | 0.023843 | 0.023843 | 0.023843 | 0.0 | 2.25 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00089049 | 0.00089049 | 0.00089049 | 0.0 | 0.08 Other | | 0.09954 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 645720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645720 -410.19524 -410.19524 -26.086998 -28.167603 -13.806303 -36.287088 -410.19524 0 645800 -410.19526 -410.19526 -0.69938603 -0.8947019 -0.6081133 -0.59534289 -410.19526 0 645900 -410.19526 -410.19526 0.3398143 0.25909651 0.41821251 0.34213387 -410.19526 0 646000 -410.19526 -410.19526 -0.0014473011 -0.012253562 -0.0095716452 0.017483304 -410.19526 0 646100 -410.19526 -410.19526 2.3881739e-07 -3.4126082e-05 -5.5142427e-06 4.0356777e-05 -410.19526 0 646200 -410.19526 -410.19526 -1.0407102e-08 2.9003062e-08 -1.1913533e-08 -4.8310835e-08 -410.19526 0 646263 -410.19526 -410.19526 7.8109702e-09 4.9731541e-09 2.1438289e-08 -2.9785323e-09 -410.19526 0 Loop time of 0.491013 on 1 procs for 543 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.19523834 -410.195259626 -410.195259626 Force two-norm initial, final = 0.0450407 1.9275e-11 Force max component initial, final = 0.0310604 1.83499e-11 Final line search alpha, max atom move = 1 1.83499e-11 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43245 | 0.43245 | 0.43245 | 0.0 | 88.07 Neigh | 0.0030668 | 0.0030668 | 0.0030668 | 0.0 | 0.62 Comm | 0.013266 | 0.013266 | 0.013266 | 0.0 | 2.70 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00046325 | 0.00046325 | 0.00046325 | 0.0 | 0.09 Other | | 0.04167 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 646263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646263 -410.20934 -410.20934 -66.018646 28.918252 -58.408118 -168.56607 -410.20934 0 646300 -410.20948 -410.20948 -0.60495135 6.2502115 -4.7829106 -3.2821549 -410.20948 0 646400 -410.20949 -410.20949 -1.2950658 -2.2662176 -0.17693688 -1.442043 -410.20949 0 646500 -410.20949 -410.20949 -0.89936559 -0.50810799 -0.55938756 -1.6306012 -410.20949 0 646600 -410.20949 -410.20949 -0.34597524 -0.30314575 -0.59298463 -0.14179533 -410.20949 0 646700 -410.20949 -410.20949 -0.00014029673 -0.0025350611 0.00030050592 0.001813665 -410.20949 0 646800 -410.20949 -410.20949 -9.7811926e-06 0.00070665865 -0.00048806948 -0.00024793275 -410.20949 0 646834 -410.20949 -410.20949 -2.7024203e-06 3.7786124e-05 1.0412662e-05 -5.6306047e-05 -410.20949 0 Loop time of 0.539345 on 1 procs for 571 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.209341156 -410.209493411 -410.209493411 Force two-norm initial, final = 0.162351 8.75563e-08 Force max component initial, final = 0.144283 4.81956e-08 Final line search alpha, max atom move = 1 4.81956e-08 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4712 | 0.4712 | 0.4712 | 0.0 | 87.36 Neigh | 0.0066559 | 0.0066559 | 0.0066559 | 0.0 | 1.23 Comm | 0.014746 | 0.014746 | 0.014746 | 0.0 | 2.73 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.0005095 | 0.0005095 | 0.0005095 | 0.0 | 0.09 Other | | 0.04613 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 646834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646834 -410.23407 -410.23407 -76.410625 143.58839 -100.46177 -272.35849 -410.23407 0 646900 -410.23446 -410.23446 -11.848415 -17.339781 -13.449993 -4.7554716 -410.23446 0 647000 -410.23446 -410.23446 0.59662013 0.64072662 0.47996105 0.6691727 -410.23446 0 647100 -410.23446 -410.23446 0.53219778 0.83001949 0.58193313 0.18464073 -410.23446 0 647200 -410.23446 -410.23446 0.014735249 0.053217413 0.21247614 -0.2214878 -410.23446 0 647300 -410.23446 -410.23446 0.045434478 0.11028886 0.068944594 -0.042930014 -410.23446 0 647400 -410.23446 -410.23446 0.091808833 0.10929899 -0.029694604 0.19582211 -410.23446 0 647500 -410.23446 -410.23446 0.0036586591 0.01030464 0.014609309 -0.013937972 -410.23446 0 647600 -410.23446 -410.23446 0.0010988258 0.00017490757 0.00036380555 0.0027577644 -410.23446 0 647700 -410.23446 -410.23446 2.9265678e-07 1.5524006e-06 -2.3781244e-07 -4.3661779e-07 -410.23446 0 647800 -410.23446 -410.23446 -1.0015209e-09 -2.2887818e-09 -2.0150952e-10 -5.1427129e-10 -410.23446 0 647824 -410.23446 -410.23446 7.1448155e-10 -2.3896784e-09 1.2725001e-09 3.260623e-09 -410.23446 0 Loop time of 0.963243 on 1 procs for 990 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 = -410.23406885 -410.23446468 -410.23446468 Force two-norm initial, final = 0.287894 4.08261e-12 Force max component initial, final = 0.233111 2.79092e-12 Final line search alpha, max atom move = 1 2.79092e-12 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8348 | 0.8348 | 0.8348 | 0.0 | 86.67 Neigh | 0.01629 | 0.01629 | 0.01629 | 0.0 | 1.69 Comm | 0.026905 | 0.026905 | 0.026905 | 0.0 | 2.79 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.02 Modify | 0.00092292 | 0.00092292 | 0.00092292 | 0.0 | 0.10 Other | | 0.08414 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 40 Dangerous builds = 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 : 647824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647824 -410.26866 -410.26866 -146.40014 115.10323 -156.14881 -398.15483 -410.26866 0 647900 -410.26945 -410.26945 9.7728258 -2.3146667 28.429873 3.2032714 -410.26945 0 648000 -410.26947 -410.26947 2.5500079 0.86146767 3.8706505 2.9179056 -410.26947 0 648100 -410.26947 -410.26947 0.76706136 2.1601812 -0.33730236 0.47830522 -410.26947 0 648200 -410.26947 -410.26947 -0.016527106 0.33767349 -0.70194091 0.3146861 -410.26947 0 648300 -410.26947 -410.26947 0.0038498522 -0.0010820932 0.0084044746 0.004227175 -410.26947 0 648400 -410.26947 -410.26947 9.1778885e-05 2.1965168e-05 0.00015587775 9.7493733e-05 -410.26947 0 648500 -410.26947 -410.26947 -9.612812e-07 -8.6392858e-07 -1.1500424e-06 -8.6987261e-07 -410.26947 0 648600 -410.26947 -410.26947 -9.222083e-09 1.7488459e-08 2.9095062e-08 -7.4249771e-08 -410.26947 0 648643 -410.26947 -410.26947 -3.7707446e-09 -2.5380963e-09 -3.9618783e-09 -4.8122594e-09 -410.26947 0 Loop time of 0.789131 on 1 procs for 819 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.268655091 -410.26947413 -410.26947413 Force two-norm initial, final = 0.395398 7.6803e-12 Force max component initial, final = 0.340756 4.11872e-12 Final line search alpha, max atom move = 1 4.11872e-12 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66345 | 0.66345 | 0.66345 | 0.0 | 84.07 Neigh | 0.035811 | 0.035811 | 0.035811 | 0.0 | 4.54 Comm | 0.02313 | 0.02313 | 0.02313 | 0.0 | 2.93 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00074577 | 0.00074577 | 0.00074577 | 0.0 | 0.09 Other | | 0.06585 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 648643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648643 -410.31089 -410.31089 -92.195368 261.98401 -170.36561 -368.20451 -410.31089 0 648700 -410.3118 -410.3118 -18.806082 -35.36064 -13.55513 -7.5024775 -410.3118 0 648800 -410.31183 -410.31183 0.28170648 -2.7257599 3.2908373 0.28004199 -410.31183 0 648900 -410.31184 -410.31184 1.9020944 2.4108834 0.10933393 3.1860657 -410.31184 0 649000 -410.31184 -410.31184 -1.1282336 -0.20844514 -2.6057252 -0.57053045 -410.31184 0 649100 -410.31184 -410.31184 -0.0011620987 1.4828258e-05 -0.000275086 -0.0032260383 -410.31184 0 649200 -410.31184 -410.31184 -4.7635605e-05 -3.8762949e-05 1.6045824e-05 -0.00012018969 -410.31184 0 649219 -410.31184 -410.31184 3.0775704e-05 3.3596737e-05 3.7418965e-05 2.131141e-05 -410.31184 0 Loop time of 0.589771 on 1 procs for 576 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.310891024 -410.311835904 -410.311835904 Force two-norm initial, final = 0.430935 6.86256e-08 Force max component initial, final = 0.315084 3.20208e-08 Final line search alpha, max atom move = 1 3.20208e-08 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48696 | 0.48696 | 0.48696 | 0.0 | 82.57 Neigh | 0.035279 | 0.035279 | 0.035279 | 0.0 | 5.98 Comm | 0.017771 | 0.017771 | 0.017771 | 0.0 | 3.01 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00056314 | 0.00056314 | 0.00056314 | 0.0 | 0.10 Other | | 0.04909 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 78 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 649219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649219 -410.35679 -410.35679 -101.10075 302.28934 -201.15336 -404.43825 -410.35679 0 649300 -410.35798 -410.35798 11.100495 4.4580193 23.964923 4.8785413 -410.35798 0 649400 -410.35801 -410.35801 -0.053917375 -0.07280764 -0.33958049 0.250636 -410.35801 0 649500 -410.35801 -410.35801 -0.35441044 -0.11336106 -0.65766221 -0.29220806 -410.35801 0 649600 -410.35801 -410.35801 -0.0230521 -0.049009863 -0.1645506 0.14440417 -410.35801 0 649700 -410.35801 -410.35801 0.0031693784 0.0045159926 0.0017936108 0.0031985319 -410.35801 0 649800 -410.35801 -410.35801 4.1889814e-05 0.00068513985 -0.0003784864 -0.00018098401 -410.35801 0 649900 -410.35801 -410.35801 5.1745018e-06 4.2943123e-05 -1.5043458e-05 -1.237616e-05 -410.35801 0 650000 -410.35801 -410.35801 2.1218912e-08 1.6796964e-09 3.299878e-08 2.897826e-08 -410.35801 0 650086 -410.35801 -410.35801 -7.131334e-11 5.9553317e-10 -3.2414614e-10 -4.8532705e-10 -410.35801 0 Loop time of 0.802751 on 1 procs for 867 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.356794167 -410.358012082 -410.358012082 Force two-norm initial, final = 0.483232 3.01736e-12 Force max component initial, final = 0.346057 6.42347e-13 Final line search alpha, max atom move = 1 6.42347e-13 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6917 | 0.6917 | 0.6917 | 0.0 | 86.17 Neigh | 0.019741 | 0.019741 | 0.019741 | 0.0 | 2.46 Comm | 0.022573 | 0.022573 | 0.022573 | 0.0 | 2.81 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00080252 | 0.00080252 | 0.00080252 | 0.0 | 0.10 Other | | 0.06778 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 650086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650086 -410.40322 -410.40322 -103.87537 327.05336 -225.78974 -412.88973 -410.40322 0 650100 -410.40416 -410.40416 42.741446 85.806089 0.31887324 42.099377 -410.40416 0 650200 -410.40436 -410.40436 -2.3491979 0.42989489 -1.9059577 -5.5715309 -410.40436 0 650300 -410.40436 -410.40436 -0.68769135 -0.41412107 -3.278262 1.629309 -410.40436 0 650400 -410.40436 -410.40436 -0.43557613 -1.3818855 0.38960154 -0.31444446 -410.40436 0 650500 -410.40436 -410.40436 -0.0051133656 -0.0058561262 -0.0067129654 -0.0027710051 -410.40436 0 650558 -410.40436 -410.40436 -0.0052953002 -0.002568577 -0.0077344595 -0.0055828641 -410.40436 0 Loop time of 0.459528 on 1 procs for 472 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 = -410.4032196 -410.404364773 -410.404364773 Force two-norm initial, final = 0.507061 8.46027e-06 Force max component initial, final = 0.353243 6.61748e-06 Final line search alpha, max atom move = 1 6.61748e-06 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38724 | 0.38724 | 0.38724 | 0.0 | 84.27 Neigh | 0.019576 | 0.019576 | 0.019576 | 0.0 | 4.26 Comm | 0.013508 | 0.013508 | 0.013508 | 0.0 | 2.94 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00044203 | 0.00044203 | 0.00044203 | 0.0 | 0.10 Other | | 0.03869 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 44 Dangerous builds = 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 : 650558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650558 -410.44397 -410.44397 -134.89061 313.20627 -258.89562 -458.98248 -410.44397 0 650600 -410.44499 -410.44499 6.1478354 125.61253 -59.828458 -47.34057 -410.44499 0 650700 -410.44504 -410.44504 0.8964733 4.2221373 -0.69214184 -0.84057555 -410.44504 0 650800 -410.44504 -410.44504 -0.39521016 -0.32997033 -0.26124499 -0.59441515 -410.44504 0 650900 -410.44504 -410.44504 -0.036548829 -0.065250802 0.35918252 -0.4035782 -410.44504 0 651000 -410.44504 -410.44504 -0.00034630297 -0.0003579662 -0.00044510004 -0.00023584266 -410.44504 0 651100 -410.44504 -410.44504 -8.1749366e-09 -6.84894e-08 -4.4137901e-08 8.8102491e-08 -410.44504 0 651200 -410.44504 -410.44504 -1.1481828e-09 2.4532677e-09 -5.6373129e-09 -2.605032e-10 -410.44504 0 651291 -410.44504 -410.44504 -1.4415231e-10 4.9920265e-10 5.5547949e-10 -1.4871391e-09 -410.44504 0 Loop time of 0.721625 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 = -410.443972743 -410.445044891 -410.445044891 Force two-norm initial, final = 0.537939 2.09214e-12 Force max component initial, final = 0.392637 1.27233e-12 Final line search alpha, max atom move = 1 1.27233e-12 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61615 | 0.61615 | 0.61615 | 0.0 | 85.38 Neigh | 0.021148 | 0.021148 | 0.021148 | 0.0 | 2.93 Comm | 0.0208 | 0.0208 | 0.0208 | 0.0 | 2.88 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00069475 | 0.00069475 | 0.00069475 | 0.0 | 0.10 Other | | 0.06268 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 651291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651291 -410.47163 -410.47163 -80.08638 310.87034 -262.40402 -288.72546 -410.47163 0 651300 -410.47203 -410.47203 -9.2847295 18.682379 -58.651582 12.115015 -410.47203 0 651400 -410.47214 -410.47214 -9.8622386 -2.2280285 -8.9266726 -18.432015 -410.47214 0 651500 -410.47215 -410.47215 -0.14117009 -0.16505644 -1.0158015 0.75734773 -410.47215 0 651600 -410.47215 -410.47215 0.18716515 -0.0083786386 0.81275131 -0.24287722 -410.47215 0 651700 -410.47215 -410.47215 -0.39381646 -0.45273253 -0.27953292 -0.44918392 -410.47215 0 651800 -410.47215 -410.47215 -0.019168937 -0.014177899 -0.038456666 -0.0048722462 -410.47215 0 651900 -410.47215 -410.47215 -0.035796845 -0.042991938 -0.030697874 -0.033700724 -410.47215 0 652000 -410.47215 -410.47215 -0.051256758 -0.075540149 -0.015168846 -0.063061277 -410.47215 0 652100 -410.47215 -410.47215 -1.1143196e-05 -8.8687743e-05 -0.00020444663 0.00025970478 -410.47215 0 652200 -410.47215 -410.47215 -1.6540326e-06 -1.4585797e-06 -1.5882844e-06 -1.9152337e-06 -410.47215 0 652300 -410.47215 -410.47215 -8.638824e-08 -2.5647563e-07 -8.5438813e-08 8.2749717e-08 -410.47215 0 652400 -410.47215 -410.47215 2.1637092e-09 4.957132e-09 1.1483443e-09 3.8565132e-10 -410.47215 0 652500 -410.47215 -410.47215 -8.6155735e-10 -1.2155891e-09 -6.2032778e-10 -7.4875518e-10 -410.47215 0 652530 -410.47215 -410.47215 -4.4947986e-09 -1.983821e-09 -6.9716518e-09 -4.528923e-09 -410.47215 0 Loop time of 1.15529 on 1 procs for 1239 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 = -410.471633473 -410.472146321 -410.472146321 Force two-norm initial, final = 0.434483 7.52352e-12 Force max component initial, final = 0.265905 5.96412e-12 Final line search alpha, max atom move = 1 5.96412e-12 Iterations, force evaluations = 1239 2478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99626 | 0.99626 | 0.99626 | 0.0 | 86.24 Neigh | 0.026597 | 0.026597 | 0.026597 | 0.0 | 2.30 Comm | 0.032547 | 0.032547 | 0.032547 | 0.0 | 2.82 Output | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.02 Modify | 0.0011666 | 0.0011666 | 0.0011666 | 0.0 | 0.10 Other | | 0.09844 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 652530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652530 -410.47974 -410.47974 -72.287602 247.61125 -267.61273 -196.86132 -410.47974 0 652600 -410.4799 -410.4799 6.4696942 10.091485 8.0014865 1.3161109 -410.4799 0 652700 -410.4799 -410.4799 0.047191265 -0.086190553 0.36539633 -0.13763198 -410.4799 0 652800 -410.4799 -410.4799 -0.0012939301 -0.035210906 0.011710271 0.019618844 -410.4799 0 652900 -410.4799 -410.4799 -3.8793205e-05 -0.00012414457 -0.00013336773 0.00014113269 -410.4799 0 653000 -410.4799 -410.4799 -1.7208664e-08 1.1083882e-07 1.0952946e-08 -1.7341775e-07 -410.4799 0 653100 -410.4799 -410.4799 1.4013062e-09 -1.4728711e-08 -1.559433e-09 2.0492062e-08 -410.4799 0 653142 -410.4799 -410.4799 -1.8170979e-09 -1.188946e-09 -7.837305e-10 -3.4786172e-09 -410.4799 0 Loop time of 0.715283 on 1 procs for 612 steps with 116 atoms 81.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.479738503 -410.479904904 -410.479904904 Force two-norm initial, final = 0.35611 4.14238e-12 Force max component initial, final = 0.22889 2.9754e-12 Final line search alpha, max atom move = 1 2.9754e-12 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64212 | 0.64212 | 0.64212 | 0.0 | 89.77 Neigh | 0.0053892 | 0.0053892 | 0.0053892 | 0.0 | 0.75 Comm | 0.015966 | 0.015966 | 0.015966 | 0.0 | 2.23 Output | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.02 Modify | 0.00057793 | 0.00057793 | 0.00057793 | 0.0 | 0.08 Other | | 0.05111 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 653142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653142 -410.46462 -410.46462 45.94979 223.37791 -236.75798 151.22944 -410.46462 0 653200 -410.46494 -410.46494 1.1618853 -1.7632117 3.2748715 1.9739961 -410.46494 0 653300 -410.46495 -410.46495 -4.4307741 -1.9026996 -6.9574478 -4.432175 -410.46495 0 653400 -410.46496 -410.46496 0.04363405 -0.063942535 0.066473439 0.12837125 -410.46496 0 653500 -410.46496 -410.46496 -0.0088037476 -0.0097086656 -0.009051714 -0.0076508632 -410.46496 0 653600 -410.46496 -410.46496 -0.00013248563 1.1126747e-05 -0.00025464522 -0.00015393841 -410.46496 0 653700 -410.46496 -410.46496 1.7370117e-07 3.6576885e-07 1.9452865e-07 -3.9193982e-08 -410.46496 0 653794 -410.46496 -410.46496 -3.4955359e-09 -5.28513e-09 -3.0565574e-09 -2.1449204e-09 -410.46496 0 Loop time of 0.645033 on 1 procs for 652 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.464617577 -410.46495706 -410.46495706 Force two-norm initial, final = 0.312739 8.10782e-12 Force max component initial, final = 0.20249 4.51958e-12 Final line search alpha, max atom move = 1 4.51958e-12 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54524 | 0.54524 | 0.54524 | 0.0 | 84.53 Neigh | 0.024896 | 0.024896 | 0.024896 | 0.0 | 3.86 Comm | 0.018957 | 0.018957 | 0.018957 | 0.0 | 2.94 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00059819 | 0.00059819 | 0.00059819 | 0.0 | 0.09 Other | | 0.05523 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 653794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653794 -410.42493 -410.42493 164.72909 166.23329 -186.39691 514.35088 -410.42493 0 653800 -410.42571 -410.42571 -15.563866 -23.56845 24.910397 -48.033546 -410.42571 0 653900 -410.42608 -410.42608 -3.7265044 -8.4489069 -4.3113783 1.5807721 -410.42608 0 654000 -410.42608 -410.42608 -0.334771 -1.3112822 -0.55440457 0.86137381 -410.42608 0 654100 -410.42608 -410.42608 0.019209917 0.076528358 -0.048577316 0.029678708 -410.42608 0 654200 -410.42608 -410.42608 -0.0062853805 -0.006968874 -0.0053455908 -0.0065416768 -410.42608 0 654300 -410.42608 -410.42608 -8.9270651e-09 -5.9382416e-09 -2.1022368e-08 1.7941459e-10 -410.42608 0 654400 -410.42608 -410.42608 -4.3234096e-09 -7.0854627e-09 -1.2045713e-08 6.1609473e-09 -410.42608 0 654500 -410.42608 -410.42608 5.8722332e-10 1.7065233e-09 -5.3402639e-09 5.3954106e-09 -410.42608 0 654600 -410.42608 -410.42608 1.8967375e-09 1.8059771e-09 2.2762311e-09 1.6080045e-09 -410.42608 0 654700 -410.42608 -410.42608 1.7996457e-09 7.4425377e-09 4.6215754e-09 -6.6651759e-09 -410.42608 0 654717 -410.42608 -410.42608 5.4253833e-10 1.7316641e-10 6.8409543e-10 7.7035315e-10 -410.42608 0 Loop time of 1.7153 on 1 procs for 923 steps with 116 atoms 52.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.424928524 -410.426080814 -410.426080814 Force two-norm initial, final = 0.505753 1.41237e-12 Force max component initial, final = 0.43992 6.58795e-13 Final line search alpha, max atom move = 1 6.58795e-13 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4467 | 1.4467 | 1.4467 | 0.0 | 84.34 Neigh | 0.01883 | 0.01883 | 0.01883 | 0.0 | 1.10 Comm | 0.058266 | 0.058266 | 0.058266 | 0.0 | 3.40 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.01 Modify | 0.000947 | 0.000947 | 0.000947 | 0.0 | 0.06 Other | | 0.1903 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 654717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654717 -410.36201 -410.36201 194.96951 49.638369 -140.72201 675.99219 -410.36201 0 654800 -410.36434 -410.36434 10.465685 6.7036421 13.053251 11.640162 -410.36434 0 654900 -410.36435 -410.36435 -0.32383305 -0.65466764 -1.6193062 1.3024747 -410.36435 0 655000 -410.36435 -410.36435 -0.44378878 -0.28543778 -0.4447933 -0.60113524 -410.36435 0 655100 -410.36435 -410.36435 0.1771583 0.18698005 -1.1772315 1.5217263 -410.36435 0 655200 -410.36435 -410.36435 0.0055821616 0.0062839103 0.0068541153 0.0036084592 -410.36435 0 655219 -410.36435 -410.36435 -0.0087356533 0.0074109022 -0.011183848 -0.022434014 -410.36435 0 Loop time of 1.0107 on 1 procs for 502 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.362008621 -410.364349272 -410.364349272 Force two-norm initial, final = 0.623442 2.28248e-05 Force max component initial, final = 0.578243 1.91869e-05 Final line search alpha, max atom move = 1 1.91869e-05 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84648 | 0.84648 | 0.84648 | 0.0 | 83.75 Neigh | 0.055151 | 0.055151 | 0.055151 | 0.0 | 5.46 Comm | 0.033983 | 0.033983 | 0.033983 | 0.0 | 3.36 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 0.05 Other | | 0.07453 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 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 : 655219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655219 -410.28152 -410.28152 276.20953 -5.1712949 -73.455709 907.25561 -410.28152 0 655300 -410.28544 -410.28544 15.967081 9.0044392 31.146126 7.7506777 -410.28544 0 655400 -410.28549 -410.28549 -0.89412004 1.1527037 -3.378391 -0.45667283 -410.28549 0 655500 -410.28549 -410.28549 0.060646042 0.16152885 0.002032593 0.018376686 -410.28549 0 655600 -410.28549 -410.28549 7.5767184e-06 0.00020919005 0.00029383433 -0.00048029423 -410.28549 0 655688 -410.28549 -410.28549 1.0224046e-07 -2.866124e-06 -3.6066058e-07 3.533506e-06 -410.28549 0 Loop time of 0.890353 on 1 procs for 469 steps with 116 atoms 58.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.281516213 -410.285487826 -410.285487826 Force two-norm initial, final = 0.819721 3.92178e-09 Force max component initial, final = 0.77619 3.02246e-09 Final line search alpha, max atom move = 1 3.02246e-09 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67658 | 0.67658 | 0.67658 | 0.0 | 75.99 Neigh | 0.094004 | 0.094004 | 0.094004 | 0.0 | 10.56 Comm | 0.016182 | 0.016182 | 0.016182 | 0.0 | 1.82 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00045776 | 0.00045776 | 0.00045776 | 0.0 | 0.05 Other | | 0.1031 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 655688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655688 -410.19028 -410.19028 288.12621 -117.29399 -62.388551 1044.0612 -410.19028 0 655700 -410.19447 -410.19447 -34.288719 -18.703999 -62.971393 -21.190767 -410.19447 0 655800 -410.19532 -410.19532 -8.6711085 -9.5312149 -13.426596 -3.0555146 -410.19532 0 655900 -410.19533 -410.19533 0.72196168 -1.3256138 0.55428568 2.9372132 -410.19533 0 656000 -410.19533 -410.19533 0.0025923153 0.015835417 -0.007209567 -0.00084890363 -410.19533 0 656100 -410.19533 -410.19533 9.522818e-05 -0.0010623908 -0.0014706148 0.0028186901 -410.19533 0 656200 -410.19533 -410.19533 -5.59689e-07 8.0838758e-07 -4.0754447e-06 1.5879901e-06 -410.19533 0 656300 -410.19533 -410.19533 -3.3562637e-09 3.3083363e-09 6.4110903e-09 -1.9788218e-08 -410.19533 0 656400 -410.19533 -410.19533 5.4438997e-09 7.4756286e-09 8.3787058e-09 4.7736459e-10 -410.19533 0 656500 -410.19533 -410.19533 -3.9118267e-09 -2.4915357e-09 -3.8063188e-09 -5.4376257e-09 -410.19533 0 656548 -410.19533 -410.19533 -1.5522173e-09 -1.103984e-09 -2.6948299e-09 -8.5783798e-10 -410.19533 0 Loop time of 0.84165 on 1 procs for 860 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.190276231 -410.195330076 -410.195330076 Force two-norm initial, final = 0.946067 2.86303e-12 Force max component initial, final = 0.89343 2.30664e-12 Final line search alpha, max atom move = 1 2.30664e-12 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70792 | 0.70792 | 0.70792 | 0.0 | 84.11 Neigh | 0.03688 | 0.03688 | 0.03688 | 0.0 | 4.38 Comm | 0.02508 | 0.02508 | 0.02508 | 0.0 | 2.98 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00081468 | 0.00081468 | 0.00081468 | 0.0 | 0.10 Other | | 0.07079 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 90 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 656548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656548 -410.0945 -410.0945 309.10672 -167.0698 -30.364306 1124.7543 -410.0945 0 656600 -410.09995 -410.09995 18.192542 34.568109 2.7377906 17.271725 -410.09995 0 656700 -410.10015 -410.10015 -0.15274933 -2.0356923 0.11719445 1.4602499 -410.10015 0 656800 -410.10015 -410.10015 0.26476444 -0.27745139 -0.026928588 1.0986733 -410.10015 0 656900 -410.10016 -410.10016 -0.094761313 -0.02037221 -0.40575993 0.1418482 -410.10016 0 657000 -410.10016 -410.10016 -0.0021877072 -0.00326368 -0.00082283417 -0.0024766073 -410.10016 0 657100 -410.10016 -410.10016 2.8775641e-06 -9.7642411e-05 8.484205e-05 2.1433053e-05 -410.10016 0 657200 -410.10016 -410.10016 -6.4450784e-09 -1.521405e-06 2.0627708e-06 -5.6070105e-07 -410.10016 0 657300 -410.10016 -410.10016 4.9833836e-08 6.3742935e-08 4.5606597e-08 4.0151977e-08 -410.10016 0 657400 -410.10016 -410.10016 -1.0401696e-10 -3.3188131e-09 2.1031571e-09 9.036051e-10 -410.10016 0 657490 -410.10016 -410.10016 6.9906308e-10 7.4445516e-10 9.9846109e-10 3.54273e-10 -410.10016 0 Loop time of 0.933329 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 = -410.094499444 -410.100155181 -410.100155181 Force two-norm initial, final = 1.02103 1.71297e-12 Force max component initial, final = 0.962717 8.54836e-13 Final line search alpha, max atom move = 1 8.54836e-13 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78997 | 0.78997 | 0.78997 | 0.0 | 84.64 Neigh | 0.035267 | 0.035267 | 0.035267 | 0.0 | 3.78 Comm | 0.027037 | 0.027037 | 0.027037 | 0.0 | 2.90 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00085187 | 0.00085187 | 0.00085187 | 0.0 | 0.09 Other | | 0.08002 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 657490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657490 -410.00037 -410.00037 343.3029 -184.74351 57.693546 1156.9587 -410.00037 0 657500 -410.00516 -410.00516 307.43366 -0.33765284 594.14761 328.49102 -410.00516 0 657600 -410.00623 -410.00623 -7.4209954 -10.041581 -3.0402954 -9.1811094 -410.00623 0 657700 -410.00626 -410.00626 -3.5741345 -6.8448404 0.077602743 -3.9551657 -410.00626 0 657800 -410.00626 -410.00626 -0.94593545 -1.7543333 -0.64832831 -0.43514473 -410.00626 0 657900 -410.00626 -410.00626 -0.18754676 0.031157394 -0.56139019 -0.032407499 -410.00626 0 658000 -410.00626 -410.00626 0.01680058 0.0075135891 -0.0045354536 0.047423603 -410.00626 0 658100 -410.00626 -410.00626 1.0897031e-05 2.1109152e-05 8.1368225e-05 -6.9786285e-05 -410.00626 0 658200 -410.00626 -410.00626 3.242804e-06 5.037834e-06 2.0344168e-06 2.6561611e-06 -410.00626 0 658266 -410.00626 -410.00626 1.240996e-08 2.115097e-08 7.6454431e-09 8.433467e-09 -410.00626 0 Loop time of 0.801417 on 1 procs for 776 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 = -410.000367941 -410.006259436 -410.006259436 Force two-norm initial, final = 1.05158 7.96526e-11 Force max component initial, final = 0.990552 1.86467e-11 Final line search alpha, max atom move = 1 1.86467e-11 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6631 | 0.6631 | 0.6631 | 0.0 | 82.74 Neigh | 0.047071 | 0.047071 | 0.047071 | 0.0 | 5.87 Comm | 0.023539 | 0.023539 | 0.023539 | 0.0 | 2.94 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 0.09 Other | | 0.06687 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 96 Dangerous builds = 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 : 658266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658266 -409.98221 -409.98221 67.91626 5.1848994 -138.08378 336.64766 -409.98221 0 658300 -409.98259 -409.98259 19.98962 63.842625 -14.482257 10.608491 -409.98259 0 658400 -409.98263 -409.98263 1.9594667 1.3411736 1.7886415 2.7485849 -409.98263 0 658500 -409.98263 -409.98263 -0.20740613 -0.23912711 -0.11609001 -0.26700127 -409.98263 0 658600 -409.98263 -409.98263 -0.057775578 -0.045332078 -0.079498994 -0.048495662 -409.98263 0 658674 -409.98263 -409.98263 -0.0014709906 -0.00071320455 -0.016942847 0.013243079 -409.98263 0 Loop time of 0.441558 on 1 procs for 408 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.982206574 -409.982634121 -409.982634121 Force two-norm initial, final = 0.320155 2.05882e-05 Force max component initial, final = 0.288319 1.45129e-05 Final line search alpha, max atom move = 1 1.45129e-05 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36714 | 0.36714 | 0.36714 | 0.0 | 83.15 Neigh | 0.022546 | 0.022546 | 0.022546 | 0.0 | 5.11 Comm | 0.012939 | 0.012939 | 0.012939 | 0.0 | 2.93 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.02 Modify | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.10 Other | | 0.03845 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 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 : 658674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658674 -409.8888 -409.8888 405.30232 -110.39142 104.73092 1221.5675 -409.8888 0 658700 -409.89439 -409.89439 -114.22217 -181.17949 -78.952919 -82.534099 -409.89439 0 658800 -409.89492 -409.89492 15.266621 24.517149 4.5866749 16.696038 -409.89492 0 658900 -409.89497 -409.89497 -2.5946415 -4.9962062 1.1059326 -3.8936509 -409.89497 0 659000 -409.89497 -409.89497 -0.010155529 -0.0035343328 0.005682949 -0.032615205 -409.89497 0 659100 -409.89497 -409.89497 0.0002285797 7.3678922e-06 0.0044997777 -0.0038214065 -409.89497 0 659200 -409.89497 -409.89497 1.2645873e-05 1.8324526e-05 9.240983e-06 1.037211e-05 -409.89497 0 659249 -409.89497 -409.89497 1.413184e-09 2.2897655e-07 9.8250047e-08 -3.2298705e-07 -409.89497 0 Loop time of 0.596598 on 1 procs for 575 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.888795002 -409.894973 -409.894973 Force two-norm initial, final = 1.09903 1.18483e-09 Force max component initial, final = 1.04628 2.8932e-10 Final line search alpha, max atom move = 1 2.8932e-10 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48469 | 0.48469 | 0.48469 | 0.0 | 81.24 Neigh | 0.045171 | 0.045171 | 0.045171 | 0.0 | 7.57 Comm | 0.017958 | 0.017958 | 0.017958 | 0.0 | 3.01 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.02 Modify | 0.00050473 | 0.00050473 | 0.00050473 | 0.0 | 0.08 Other | | 0.04817 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 659249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659249 -409.81311 -409.81311 263.83415 -192.62343 -0.17173848 984.29761 -409.81311 0 659300 -409.81709 -409.81709 0.076170797 3.5979274 2.0886502 -5.4580652 -409.81709 0 659400 -409.81726 -409.81726 -0.67475387 -0.6120593 -0.76470105 -0.64750127 -409.81726 0 659500 -409.81726 -409.81726 -0.0040473787 -0.027870476 0.051939834 -0.036211494 -409.81726 0 659600 -409.81726 -409.81726 0.0045293624 0.0079943824 0.00087460981 0.004719095 -409.81726 0 659700 -409.81726 -409.81726 1.2438357e-06 0.00014124948 -9.9340641e-05 -3.8177328e-05 -409.81726 0 659800 -409.81726 -409.81726 1.8424663e-08 9.808008e-09 1.0409285e-08 3.5056695e-08 -409.81726 0 659900 -409.81726 -409.81726 6.6797299e-09 1.9471112e-10 1.2793601e-08 7.050877e-09 -409.81726 0 659909 -409.81726 -409.81726 -2.3853199e-09 -4.1674414e-09 -1.0672032e-09 -1.921315e-09 -409.81726 0 Loop time of 0.633591 on 1 procs for 660 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.813111763 -409.81726053 -409.81726053 Force two-norm initial, final = 0.897341 4.26056e-12 Force max component initial, final = 0.843383 3.5724e-12 Final line search alpha, max atom move = 1 3.5724e-12 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5417 | 0.5417 | 0.5417 | 0.0 | 85.50 Neigh | 0.019603 | 0.019603 | 0.019603 | 0.0 | 3.09 Comm | 0.018064 | 0.018064 | 0.018064 | 0.0 | 2.85 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.02 Modify | 0.00059414 | 0.00059414 | 0.00059414 | 0.0 | 0.09 Other | | 0.0535 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 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 : 659909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659909 -409.74689 -409.74689 229.95355 -172.3696 7.1069564 855.12328 -409.74689 0 660000 -409.74998 -409.74998 -47.994451 -65.981224 -6.1382502 -71.863878 -409.74998 0 660100 -409.75 -409.75 1.2541756 -1.1672162 0.8920651 4.037678 -409.75 0 660200 -409.75 -409.75 1.6902562 2.0547051 1.1473194 1.8687442 -409.75 0 660300 -409.75 -409.75 0.042678181 -0.6080916 0.1638751 0.57225104 -409.75 0 660400 -409.75 -409.75 0.0061686153 0.020616514 -0.094797897 0.092687229 -409.75 0 660500 -409.75 -409.75 0.022744408 0.031686068 0.0087506393 0.027796518 -409.75 0 660600 -409.75 -409.75 0.0015357398 0.002867356 0.0009167396 0.00082312379 -409.75 0 660700 -409.75 -409.75 1.9563461e-08 5.475442e-07 5.2068442e-07 -1.0095382e-06 -409.75 0 660797 -409.75 -409.75 1.2696948e-09 3.4904861e-09 3.034006e-09 -2.7154078e-09 -409.75 0 Loop time of 0.860272 on 1 procs for 888 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.746887604 -409.749997647 -409.749997647 Force two-norm initial, final = 0.779975 8.27277e-12 Force max component initial, final = 0.732898 2.99273e-12 Final line search alpha, max atom move = 1 2.99273e-12 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73052 | 0.73052 | 0.73052 | 0.0 | 84.92 Neigh | 0.03194 | 0.03194 | 0.03194 | 0.0 | 3.71 Comm | 0.02483 | 0.02483 | 0.02483 | 0.0 | 2.89 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00079012 | 0.00079012 | 0.00079012 | 0.0 | 0.09 Other | | 0.07205 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 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 : 660797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660797 -409.69237 -409.69237 166.4166 -162.25084 -30.623239 692.12388 -409.69237 0 660800 -409.69272 -409.69272 322.52008 187.89211 -10.570567 790.23869 -409.69272 0 660900 -409.69443 -409.69443 5.3003482 -3.9722475 4.2501435 15.623149 -409.69443 0 661000 -409.69443 -409.69443 0.021170803 -0.34630437 0.54709852 -0.13728174 -409.69443 0 661100 -409.69444 -409.69444 -0.29968899 0.12069539 -0.47571839 -0.54404398 -409.69444 0 661200 -409.69444 -409.69444 0.014671082 0.14877242 0.069708873 -0.17446805 -409.69444 0 661300 -409.69444 -409.69444 0.31577237 0.12121173 0.045876431 0.78022895 -409.69444 0 661400 -409.69444 -409.69444 -0.0086137668 0.099960447 -0.026520776 -0.099280971 -409.69444 0 661500 -409.69444 -409.69444 0.075117756 0.040582366 0.10789686 0.076874042 -409.69444 0 661600 -409.69444 -409.69444 -3.7814538e-06 5.5741257e-05 2.176487e-05 -8.8850488e-05 -409.69444 0 661700 -409.69444 -409.69444 2.1114409e-07 4.2027743e-08 -3.3685188e-08 6.2508973e-07 -409.69444 0 661800 -409.69444 -409.69444 1.0613059e-09 -7.8192479e-09 -6.5323705e-09 1.7535536e-08 -409.69444 0 661900 -409.69444 -409.69444 -7.7721199e-10 1.2372333e-09 -5.374022e-09 1.8051527e-09 -409.69444 0 662000 -409.69444 -409.69444 2.1758005e-10 1.4621695e-09 -1.197015e-09 3.8758565e-10 -409.69444 0 662038 -409.69444 -409.69444 -6.5936599e-10 -1.3714958e-11 -3.416459e-10 -1.6227371e-09 -409.69444 0 Loop time of 1.21746 on 1 procs for 1241 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.692371828 -409.694435761 -409.694435761 Force two-norm initial, final = 0.635581 1.69482e-12 Force max component initial, final = 0.593338 1.39099e-12 Final line search alpha, max atom move = 1 1.39099e-12 Iterations, force evaluations = 1241 2482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0521 | 1.0521 | 1.0521 | 0.0 | 86.42 Neigh | 0.025285 | 0.025285 | 0.025285 | 0.0 | 2.08 Comm | 0.033662 | 0.033662 | 0.033662 | 0.0 | 2.76 Output | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.02 Modify | 0.0012226 | 0.0012226 | 0.0012226 | 0.0 | 0.10 Other | | 0.1049 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19538 ave 19538 max 19538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19538 Ave neighs/atom = 168.431 Neighbor list builds = 51 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 662038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662038 -409.65062 -409.65062 122.775 -129.31841 -31.429351 529.07277 -409.65062 0 662100 -409.6518 -409.6518 -2.7919772 6.634396 -1.4955133 -13.514814 -409.6518 0 662200 -409.65182 -409.65182 0.082574013 -0.637746 -0.56921242 1.4546805 -409.65182 0 662300 -409.65182 -409.65182 -0.13858132 -0.21177398 -0.076564556 -0.12740543 -409.65182 0 662349 -409.65182 -409.65182 0.0022587788 0.0013806071 -0.009230989 0.014626718 -409.65182 0 Loop time of 0.308051 on 1 procs for 311 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.650616039 -409.651819015 -409.651819015 Force two-norm initial, final = 0.486872 2.69725e-05 Force max component initial, final = 0.453646 1.25404e-05 Final line search alpha, max atom move = 1 1.25404e-05 Iterations, force evaluations = 311 622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25827 | 0.25827 | 0.25827 | 0.0 | 83.84 Neigh | 0.01525 | 0.01525 | 0.01525 | 0.0 | 4.95 Comm | 0.008966 | 0.008966 | 0.008966 | 0.0 | 2.91 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.02 Modify | 0.00029778 | 0.00029778 | 0.00029778 | 0.0 | 0.10 Other | | 0.02521 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19546 ave 19546 max 19546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19546 Ave neighs/atom = 168.5 Neighbor list builds = 37 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 662349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662349 -409.62141 -409.62141 102.19077 -74.163652 3.7567293 376.97923 -409.62141 0 662400 -409.622 -409.622 -15.816332 -40.988106 12.54139 -19.002282 -409.622 0 662500 -409.62202 -409.62202 0.13343456 1.125963 -0.64394723 -0.081712093 -409.62202 0 662600 -409.62202 -409.62202 0.099709967 0.28047745 -0.092451893 0.11110435 -409.62202 0 662700 -409.62202 -409.62202 0.17884549 0.19353709 0.16597752 0.17702185 -409.62202 0 662800 -409.62202 -409.62202 0.0099233492 0.021401553 0.0064082656 0.0019602293 -409.62202 0 662900 -409.62202 -409.62202 0.010818841 0.023854057 0.0048895315 0.0037129354 -409.62202 0 663000 -409.62202 -409.62202 0.00052727415 0.00061555028 0.00063067659 0.0003355956 -409.62202 0 663100 -409.62202 -409.62202 1.551111e-07 -2.5488702e-05 2.7229789e-05 -1.2757531e-06 -409.62202 0 663200 -409.62202 -409.62202 4.6060256e-09 -1.0713058e-08 5.5669649e-09 1.896417e-08 -409.62202 0 663300 -409.62202 -409.62202 -1.095166e-09 1.8238545e-09 1.474115e-09 -6.5834673e-09 -409.62202 0 663398 -409.62202 -409.62202 -3.3615111e-09 -2.634291e-09 -3.3756648e-09 -4.0745775e-09 -409.62202 0 Loop time of 1.02393 on 1 procs for 1049 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.621406178 -409.622022127 -409.622022127 Force two-norm initial, final = 0.343268 5.1948e-12 Force max component initial, final = 0.323282 3.49405e-12 Final line search alpha, max atom move = 1 3.49405e-12 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88026 | 0.88026 | 0.88026 | 0.0 | 85.97 Neigh | 0.026113 | 0.026113 | 0.026113 | 0.0 | 2.55 Comm | 0.028796 | 0.028796 | 0.028796 | 0.0 | 2.81 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.00094557 | 0.00094557 | 0.00094557 | 0.0 | 0.09 Other | | 0.08762 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19558 ave 19558 max 19558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19558 Ave neighs/atom = 168.603 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 663398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663398 -409.60524 -409.60524 84.504852 22.431323 3.3264802 227.75675 -409.60524 0 663400 -409.60526 -409.60526 -2.3585323 15.215283 15.735124 -38.026004 -409.60526 0 663500 -409.60547 -409.60547 0.18012965 4.3794349 -1.4196784 -2.4193676 -409.60547 0 663600 -409.60547 -409.60547 0.69830014 1.2379408 0.70876598 0.14819368 -409.60547 0 663700 -409.60547 -409.60547 0.077307305 0.13374277 0.050326226 0.047852924 -409.60547 0 663800 -409.60547 -409.60547 -0.0013918924 -0.00085472546 -0.0011719687 -0.0021489831 -409.60547 0 663900 -409.60547 -409.60547 1.9580872e-08 3.9982267e-08 3.3378261e-09 1.5422523e-08 -409.60547 0 663992 -409.60547 -409.60547 2.0462911e-09 6.3121933e-10 5.6518628e-10 4.9424676e-09 -409.60547 0 Loop time of 0.602789 on 1 procs for 594 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.60524117 -409.60547215 -409.60547215 Force two-norm initial, final = 0.204796 5.22474e-12 Force max component initial, final = 0.195337 4.23896e-12 Final line search alpha, max atom move = 1 4.23896e-12 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50991 | 0.50991 | 0.50991 | 0.0 | 84.59 Neigh | 0.022556 | 0.022556 | 0.022556 | 0.0 | 3.74 Comm | 0.017821 | 0.017821 | 0.017821 | 0.0 | 2.96 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.00054646 | 0.00054646 | 0.00054646 | 0.0 | 0.09 Other | | 0.05184 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 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 : 663992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663992 -409.60278 -409.60278 24.808112 28.053895 -1.0877709 47.458211 -409.60278 0 664000 -409.6028 -409.6028 -4.7423065 -8.0165484 -2.842728 -3.3676432 -409.6028 0 664100 -409.6028 -409.6028 -0.035822992 -0.13140667 0.44833388 -0.42439619 -409.6028 0 664200 -409.6028 -409.6028 0.14545916 0.26149121 0.16944162 0.0054446608 -409.6028 0 664300 -409.6028 -409.6028 0.18903937 0.39385227 -0.0097826448 0.18304848 -409.6028 0 664400 -409.6028 -409.6028 0.0012408139 -0.025561354 0.019882313 0.0094014825 -409.6028 0 664500 -409.6028 -409.6028 -6.1465531e-05 -0.00079793422 0.0006069456 6.5920321e-06 -409.6028 0 664600 -409.6028 -409.6028 -9.7318132e-07 2.1333119e-06 -4.3580297e-06 -6.948262e-07 -409.6028 0 664700 -409.6028 -409.6028 7.8349205e-08 2.633011e-07 2.8832777e-08 -5.7086266e-08 -409.6028 0 664800 -409.6028 -409.6028 -4.5470196e-09 -6.2935088e-09 1.0641541e-08 -1.7989091e-08 -409.6028 0 664841 -409.6028 -409.6028 4.6298856e-09 7.1274618e-10 6.6912087e-09 6.485702e-09 -409.6028 0 Loop time of 0.781382 on 1 procs for 849 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.602779904 -409.602803836 -409.602803836 Force two-norm initial, final = 0.0508917 1.12004e-11 Force max component initial, final = 0.0407065 5.73945e-12 Final line search alpha, max atom move = 1 5.73945e-12 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6903 | 0.6903 | 0.6903 | 0.0 | 88.34 Neigh | 0.0029731 | 0.0029731 | 0.0029731 | 0.0 | 0.38 Comm | 0.020956 | 0.020956 | 0.020956 | 0.0 | 2.68 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00074172 | 0.00074172 | 0.00074172 | 0.0 | 0.09 Other | | 0.06626 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 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 : 664841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664841 -409.61312 -409.61312 -73.263392 -53.769964 -6.0109155 -160.0093 -409.61312 0 664900 -409.61324 -409.61324 0.36610201 3.6522255 1.1445851 -3.6985046 -409.61324 0 665000 -409.61325 -409.61325 0.082221989 0.67419741 1.2733029 -1.7008343 -409.61325 0 665100 -409.61325 -409.61325 0.97042164 0.62668369 1.8199206 0.46466068 -409.61325 0 665200 -409.61325 -409.61325 0.091889644 1.4028295 -0.26868859 -0.85847203 -409.61325 0 665300 -409.61325 -409.61325 0.12885675 0.13594307 0.15134471 0.09928247 -409.61325 0 665400 -409.61325 -409.61325 0.00051998496 -0.0021521915 0.0057574119 -0.0020452656 -409.61325 0 665420 -409.61325 -409.61325 -0.0045824815 -0.0030215123 3.4027046e-05 -0.010759959 -409.61325 0 Loop time of 0.591381 on 1 procs for 579 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.613122804 -409.613248043 -409.613248043 Force two-norm initial, final = 0.150999 1.22808e-05 Force max component initial, final = 0.137248 9.22922e-06 Final line search alpha, max atom move = 1 9.22922e-06 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50135 | 0.50135 | 0.50135 | 0.0 | 84.78 Neigh | 0.022175 | 0.022175 | 0.022175 | 0.0 | 3.75 Comm | 0.017446 | 0.017446 | 0.017446 | 0.0 | 2.95 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00055933 | 0.00055933 | 0.00055933 | 0.0 | 0.09 Other | | 0.04975 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 665420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665420 -409.63719 -409.63719 -90.947579 42.105716 -9.4417321 -305.50672 -409.63719 0 665500 -409.6376 -409.6376 -1.2893338 -1.9641269 0.21126079 -2.1151352 -409.6376 0 665600 -409.6376 -409.6376 1.7086692 1.6069743 2.8729276 0.64610553 -409.6376 0 665700 -409.6376 -409.6376 0.41548016 0.013840146 -0.13044532 1.3630457 -409.6376 0 665800 -409.6376 -409.6376 0.0061741544 0.016996894 0.034887438 -0.033361869 -409.6376 0 665900 -409.6376 -409.6376 0.0048530618 -0.0091276365 -0.0419116 0.065598421 -409.6376 0 666000 -409.6376 -409.6376 -0.00086984252 -0.00044434601 4.8486587e-06 -0.0021700302 -409.6376 0 666100 -409.6376 -409.6376 -0.00079232223 -0.00062056049 -0.00095064956 -0.00080575663 -409.6376 0 666200 -409.6376 -409.6376 -8.8869739e-08 -7.9828289e-08 -9.3152578e-08 -9.3628352e-08 -409.6376 0 666300 -409.6376 -409.6376 4.0944733e-09 1.146206e-09 1.8226192e-08 -7.0889781e-09 -409.6376 0 666361 -409.6376 -409.6376 5.3955306e-09 1.3621492e-09 1.1746095e-09 1.3649833e-08 -409.6376 0 Loop time of 0.900482 on 1 procs for 941 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.637185675 -409.637604062 -409.637604062 Force two-norm initial, final = 0.275835 1.19616e-11 Force max component initial, final = 0.26203 1.17076e-11 Final line search alpha, max atom move = 1 1.17076e-11 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78331 | 0.78331 | 0.78331 | 0.0 | 86.99 Neigh | 0.014796 | 0.014796 | 0.014796 | 0.0 | 1.64 Comm | 0.024633 | 0.024633 | 0.024633 | 0.0 | 2.74 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.00090647 | 0.00090647 | 0.00090647 | 0.0 | 0.10 Other | | 0.07667 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 34 Dangerous builds = 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 : 666361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666361 -409.67376 -409.67376 -109.27403 106.09137 12.654061 -446.56754 -409.67376 0 666400 -409.67461 -409.67461 -14.349339 11.083972 10.15978 -64.291769 -409.67461 0 666500 -409.67466 -409.67466 -0.09391885 -0.25735529 -0.80036418 0.77596292 -409.67466 0 666600 -409.67466 -409.67466 0.94427426 -0.93106688 1.1017729 2.6621168 -409.67466 0 666700 -409.67466 -409.67466 0.69741461 0.49451467 0.81856579 0.77916336 -409.67466 0 666800 -409.67466 -409.67466 -0.0024681501 -0.0061011049 -0.036886169 0.035582823 -409.67466 0 666839 -409.67466 -409.67466 0.00067893661 0.0018530958 0.00015818918 2.5524848e-05 -409.67466 0 Loop time of 0.679483 on 1 procs for 478 steps with 116 atoms 73.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.673760268 -409.674664327 -409.674664327 Force two-norm initial, final = 0.409849 2.0017e-06 Force max component initial, final = 0.382978 1.5889e-06 Final line search alpha, max atom move = 1 1.5889e-06 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52288 | 0.52288 | 0.52288 | 0.0 | 76.95 Neigh | 0.02176 | 0.02176 | 0.02176 | 0.0 | 3.20 Comm | 0.031067 | 0.031067 | 0.031067 | 0.0 | 4.57 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.01 Modify | 0.00045729 | 0.00045729 | 0.00045729 | 0.0 | 0.07 Other | | 0.1032 | | | 15.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 666839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666839 -409.72316 -409.72316 -133.87001 149.94775 34.488614 -586.04638 -409.72316 0 666900 -409.7247 -409.7247 -3.7999809 -6.1377808 -3.8943168 -1.3678451 -409.7247 0 667000 -409.72474 -409.72474 5.8628801 8.1258604 0.87540863 8.5873714 -409.72474 0 667100 -409.72474 -409.72474 0.010715355 -0.34274504 -0.24095781 0.61584892 -409.72474 0 667200 -409.72474 -409.72474 -0.0015632525 0.0023514926 -0.0061681504 -0.00087309975 -409.72474 0 667300 -409.72474 -409.72474 0.00066416373 0.0019868055 0.00081680971 -0.00081112399 -409.72474 0 667400 -409.72474 -409.72474 8.3816779e-08 1.4335997e-06 1.1066605e-06 -2.2888099e-06 -409.72474 0 667495 -409.72474 -409.72474 -3.0353862e-08 -5.671544e-08 -1.4613569e-08 -1.9732576e-08 -409.72474 0 Loop time of 1.04276 on 1 procs for 656 steps with 116 atoms 63.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.723161452 -409.724739396 -409.724739396 Force two-norm initial, final = 0.540758 5.49955e-11 Force max component initial, final = 0.502529 4.86201e-11 Final line search alpha, max atom move = 1 4.86201e-11 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85438 | 0.85438 | 0.85438 | 0.0 | 81.93 Neigh | 0.081727 | 0.081727 | 0.081727 | 0.0 | 7.84 Comm | 0.018893 | 0.018893 | 0.018893 | 0.0 | 1.81 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00061893 | 0.00061893 | 0.00061893 | 0.0 | 0.06 Other | | 0.08704 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 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 : 667495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667495 -409.78441 -409.78441 -204.35101 148.95229 -20.483433 -741.52189 -409.78441 0 667500 -409.78614 -409.78614 -66.12371 -98.557868 354.44872 -454.26199 -409.78614 0 667600 -409.78698 -409.78698 -5.3133882 -0.75362421 -11.533291 -3.6532491 -409.78698 0 667700 -409.78698 -409.78698 -0.23858359 -0.38902988 0.081637797 -0.40835867 -409.78698 0 667800 -409.78698 -409.78698 -0.57106711 -0.79303232 -0.37292298 -0.54724602 -409.78698 0 667900 -409.78698 -409.78698 0.45317504 0.30962343 0.11793648 0.93196519 -409.78698 0 668000 -409.78698 -409.78698 -0.033798187 0.015658497 -0.088090243 -0.028962815 -409.78698 0 668100 -409.78698 -409.78698 -0.0074214312 -0.01046154 0.003097412 -0.014900165 -409.78698 0 668200 -409.78698 -409.78698 -9.426903e-07 8.6317278e-07 4.7342136e-06 -8.4254573e-06 -409.78698 0 668300 -409.78698 -409.78698 -7.2304458e-09 -1.1961425e-08 -7.4511326e-09 -2.27878e-09 -409.78698 0 668400 -409.78698 -409.78698 7.5362378e-09 2.4950541e-08 -7.1523902e-09 4.8105624e-09 -409.78698 0 668428 -409.78698 -409.78698 9.8592253e-09 2.0797417e-08 -1.1931889e-09 9.9734477e-09 -409.78698 0 Loop time of 1.08352 on 1 procs for 933 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.784411261 -409.786982546 -409.786982546 Force two-norm initial, final = 0.676112 2.03346e-11 Force max component initial, final = 0.635746 1.78243e-11 Final line search alpha, max atom move = 1 1.78243e-11 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90354 | 0.90354 | 0.90354 | 0.0 | 83.39 Neigh | 0.035281 | 0.035281 | 0.035281 | 0.0 | 3.26 Comm | 0.026987 | 0.026987 | 0.026987 | 0.0 | 2.49 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.02 Modify | 0.00086999 | 0.00086999 | 0.00086999 | 0.0 | 0.08 Other | | 0.1166 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 70 Dangerous builds = 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 : 668428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668428 -409.85665 -409.85665 -234.80711 168.63985 -14.015996 -859.04519 -409.85665 0 668500 -409.86011 -409.86011 -25.92943 -18.448609 -30.770528 -28.569152 -409.86011 0 668600 -409.86014 -409.86014 -1.9064723 -1.133653 -3.615619 -0.97014505 -409.86014 0 668700 -409.86014 -409.86014 -0.9507001 -0.95334961 -0.86514256 -1.0336081 -409.86014 0 668800 -409.86014 -409.86014 0.69158702 0.56855619 0.3554935 1.1507114 -409.86014 0 668900 -409.86014 -409.86014 0.40225666 0.74071032 0.15443685 0.31162279 -409.86014 0 669000 -409.86014 -409.86014 0.2037221 0.63514737 -0.26580514 0.24182407 -409.86014 0 669100 -409.86014 -409.86014 0.17010087 0.2878254 -0.0050607242 0.22753793 -409.86014 0 669200 -409.86014 -409.86014 0.0068239528 0.0036709256 0.015943082 0.00085785097 -409.86014 0 669300 -409.86014 -409.86014 -3.7116902e-06 -0.00032472893 6.6457414e-05 0.00024713644 -409.86014 0 669400 -409.86014 -409.86014 -4.3735008e-08 2.5324748e-06 -1.8872337e-06 -7.7644607e-07 -409.86014 0 669500 -409.86014 -409.86014 -2.0263959e-08 -5.384854e-08 -1.7330586e-08 1.038725e-08 -409.86014 0 669600 -409.86014 -409.86014 1.624826e-08 2.4838462e-08 -2.3363543e-08 4.7269862e-08 -409.86014 0 669688 -409.86014 -409.86014 -1.831809e-11 2.2054847e-09 -4.0769846e-11 -2.2196691e-09 -409.86014 0 Loop time of 1.8266 on 1 procs for 1260 steps with 116 atoms 68.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.856648803 -409.860138198 -409.860138198 Force two-norm initial, final = 0.782852 3.56915e-12 Force max component initial, final = 0.736337 1.90285e-12 Final line search alpha, max atom move = 1 1.90285e-12 Iterations, force evaluations = 1260 2520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6267 | 1.6267 | 1.6267 | 0.0 | 89.06 Neigh | 0.02332 | 0.02332 | 0.02332 | 0.0 | 1.28 Comm | 0.05436 | 0.05436 | 0.05436 | 0.0 | 2.98 Output | 0.014301 | 0.014301 | 0.014301 | 0.0 | 0.78 Modify | 0.0012217 | 0.0012217 | 0.0012217 | 0.0 | 0.07 Other | | 0.1067 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 669688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669688 -409.93903 -409.93903 -342.85518 101.26567 -39.4582 -1090.373 -409.93903 0 669700 -409.94332 -409.94332 -43.941467 -156.49582 -12.737965 37.40938 -409.94332 0 669800 -409.94426 -409.94426 8.1653847 -29.356631 51.274919 2.5778652 -409.94426 0 669900 -409.94432 -409.94432 1.2200087 -1.1640592 3.2090279 1.6150574 -409.94432 0 670000 -409.94432 -409.94432 0.083817091 0.83908302 0.017186837 -0.60481858 -409.94432 0 670100 -409.94432 -409.94432 0.69276446 0.22379961 1.2359973 0.61849644 -409.94432 0 670200 -409.94432 -409.94432 0.007179894 0.003756254 0.016855965 0.00092746277 -409.94432 0 670300 -409.94432 -409.94432 0.0018609556 -0.012617169 0.0028511206 0.015348915 -409.94432 0 670400 -409.94432 -409.94432 6.6462717e-05 -0.00062934731 -0.00068332131 0.0015120568 -409.94432 0 670500 -409.94432 -409.94432 -5.7276374e-07 -3.1010884e-07 -8.4038425e-07 -5.6779813e-07 -409.94432 0 670600 -409.94432 -409.94432 -1.4647024e-08 -3.5038373e-08 3.3595277e-08 -4.2497975e-08 -409.94432 0 670636 -409.94432 -409.94432 2.3204968e-10 1.0471009e-08 2.9722123e-09 -1.2747073e-08 -409.94432 0 Loop time of 1.09989 on 1 procs for 948 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.939031028 -409.944324514 -409.944324514 Force two-norm initial, final = 0.97562 1.46914e-11 Force max component initial, final = 0.934385 1.09249e-11 Final line search alpha, max atom move = 1 1.09249e-11 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92829 | 0.92829 | 0.92829 | 0.0 | 84.40 Neigh | 0.048197 | 0.048197 | 0.048197 | 0.0 | 4.38 Comm | 0.027616 | 0.027616 | 0.027616 | 0.0 | 2.51 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.00088906 | 0.00088906 | 0.00088906 | 0.0 | 0.08 Other | | 0.09471 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 110 Dangerous builds = 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 : 670636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670636 -410.03332 -410.03332 -376.33772 97.345873 -54.617634 -1171.7414 -410.03332 0 670700 -410.03931 -410.03931 7.3791343 17.413969 -33.302457 38.02589 -410.03931 0 670800 -410.03948 -410.03948 -0.35353703 -2.7449465 1.0915413 0.59279404 -410.03948 0 670900 -410.03948 -410.03948 2.3244204 0.72650561 2.4047864 3.8419692 -410.03948 0 671000 -410.03949 -410.03949 -0.24506502 -0.24791013 -0.21032354 -0.27696139 -410.03949 0 671100 -410.03949 -410.03949 -0.0052300173 0.14578337 0.0007824548 -0.16225588 -410.03949 0 671200 -410.03949 -410.03949 0.00052928593 0.00032784582 0.00059816539 0.00066184658 -410.03949 0 671300 -410.03949 -410.03949 -6.7907615e-06 -1.6389595e-05 -7.4578225e-07 -3.2369076e-06 -410.03949 0 671400 -410.03949 -410.03949 -2.5574433e-07 -1.3575024e-07 -4.9075782e-07 -1.4072494e-07 -410.03949 0 671500 -410.03949 -410.03949 -2.9867506e-09 -2.3115621e-09 -3.3540784e-09 -3.2946114e-09 -410.03949 0 671562 -410.03949 -410.03949 -7.1127049e-10 -9.4445809e-10 -3.4829346e-10 -8.4105993e-10 -410.03949 0 Loop time of 2.08578 on 1 procs for 926 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.03331933 -410.039485406 -410.039485406 Force two-norm initial, final = 1.04885 1.95626e-12 Force max component initial, final = 1.00376 8.08594e-13 Final line search alpha, max atom move = 1 8.08594e-13 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6852 | 1.6852 | 1.6852 | 0.0 | 80.80 Neigh | 0.086015 | 0.086015 | 0.086015 | 0.0 | 4.12 Comm | 0.10259 | 0.10259 | 0.10259 | 0.0 | 4.92 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.00099492 | 0.00099492 | 0.00099492 | 0.0 | 0.05 Other | | 0.2108 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 671562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671562 -410.13352 -410.13352 -301.07469 153.27137 24.949325 -1081.4448 -410.13352 0 671600 -410.13898 -410.13898 25.27255 11.11295 36.490634 28.214066 -410.13898 0 671700 -410.13929 -410.13929 -2.0106712 -2.1808147 -3.3933609 -0.45783805 -410.13929 0 671800 -410.13929 -410.13929 -0.22679476 0.8820466 -1.5019552 -0.060475699 -410.13929 0 671900 -410.13929 -410.13929 -0.063561261 0.78647847 0.27183894 -1.2490012 -410.13929 0 672000 -410.13929 -410.13929 -0.84635838 -0.7344765 -0.73163285 -1.0729658 -410.13929 0 672100 -410.13929 -410.13929 0.0062852059 0.007103693 0.0040045478 0.0077473771 -410.13929 0 672200 -410.13929 -410.13929 -5.2654128e-05 -1.3138801e-05 -5.0354009e-05 -9.4469574e-05 -410.13929 0 672215 -410.13929 -410.13929 7.1265929e-05 0.00016737866 -0.00012455426 0.00017097339 -410.13929 0 Loop time of 0.978892 on 1 procs for 653 steps with 116 atoms 81.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.133519085 -410.139291286 -410.139291286 Force two-norm initial, final = 0.978594 2.35586e-07 Force max component initial, final = 0.926064 1.4644e-07 Final line search alpha, max atom move = 1 1.4644e-07 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79157 | 0.79157 | 0.79157 | 0.0 | 80.86 Neigh | 0.072691 | 0.072691 | 0.072691 | 0.0 | 7.43 Comm | 0.023053 | 0.023053 | 0.023053 | 0.0 | 2.36 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00075698 | 0.00075698 | 0.00075698 | 0.0 | 0.08 Other | | 0.09067 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 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 : 672215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672215 -410.23268 -410.23268 -266.48478 138.50966 54.639244 -992.60324 -410.23268 0 672300 -410.23819 -410.23819 -4.7770668 12.973971 -39.37894 12.073769 -410.23819 0 672400 -410.23826 -410.23826 0.40669258 -2.3822127 0.49435215 3.1079383 -410.23826 0 672500 -410.23826 -410.23826 -1.3350377 -2.7898592 0.73159091 -1.9468446 -410.23826 0 672600 -410.23826 -410.23826 0.01198468 0.010554194 0.0029398126 0.022460034 -410.23826 0 672700 -410.23826 -410.23826 0.00022359701 8.4655427e-05 -0.001641984 0.0022281196 -410.23826 0 672800 -410.23826 -410.23826 9.1128834e-06 1.6144779e-05 -1.2525145e-06 1.2446386e-05 -410.23826 0 672900 -410.23826 -410.23826 -4.7726854e-09 -1.6899833e-09 -4.2191674e-09 -8.4089055e-09 -410.23826 0 672948 -410.23826 -410.23826 1.8987508e-09 6.2739748e-09 -2.7857672e-09 2.2080447e-09 -410.23826 0 Loop time of 1.6834 on 1 procs for 733 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.232681285 -410.23826337 -410.23826337 Force two-norm initial, final = 0.903518 1.05076e-11 Force max component initial, final = 0.849737 5.36824e-12 Final line search alpha, max atom move = 1 5.36824e-12 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3476 | 1.3476 | 1.3476 | 0.0 | 80.05 Neigh | 0.13983 | 0.13983 | 0.13983 | 0.0 | 8.31 Comm | 0.040686 | 0.040686 | 0.040686 | 0.0 | 2.42 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.00081635 | 0.00081635 | 0.00081635 | 0.0 | 0.05 Other | | 0.1543 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 89 Dangerous builds = 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 : 672948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672948 -410.3262 -410.3262 -252.77637 63.306107 73.739482 -895.37471 -410.3262 0 673000 -410.33058 -410.33058 -6.1447907 0.20097476 -15.319244 -3.316103 -410.33058 0 673100 -410.33073 -410.33073 0.68081771 -1.4448821 2.8550447 0.63229048 -410.33073 0 673200 -410.33073 -410.33073 -0.57963122 0.49586478 -3.9436885 1.7089301 -410.33073 0 673300 -410.33073 -410.33073 -0.0085299826 -0.031176225 -0.036137222 0.041723499 -410.33073 0 673400 -410.33073 -410.33073 -0.00031752238 0.0019040139 -0.0038014775 0.00094489651 -410.33073 0 673500 -410.33073 -410.33073 -0.00054962079 -0.001260667 -0.00144917 0.0010609745 -410.33073 0 673600 -410.33073 -410.33073 -1.3735675e-05 -1.6122984e-05 -1.3993768e-05 -1.1090273e-05 -410.33073 0 673700 -410.33073 -410.33073 5.0341697e-08 7.7851294e-08 5.7360892e-08 1.5812905e-08 -410.33073 0 673748 -410.33073 -410.33073 -4.092465e-08 3.3430222e-09 1.0471835e-07 -2.3083532e-07 -410.33073 0 Loop time of 1.78855 on 1 procs for 800 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.326204252 -410.330730717 -410.330730717 Force two-norm initial, final = 0.813971 2.17448e-10 Force max component initial, final = 0.766289 1.97598e-10 Final line search alpha, max atom move = 1 1.97598e-10 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4387 | 1.4387 | 1.4387 | 0.0 | 80.44 Neigh | 0.10275 | 0.10275 | 0.10275 | 0.0 | 5.74 Comm | 0.097614 | 0.097614 | 0.097614 | 0.0 | 5.46 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00090432 | 0.00090432 | 0.00090432 | 0.0 | 0.05 Other | | 0.1484 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 94 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 673748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673748 -410.40774 -410.40774 -204.39553 -0.76507776 116.75324 -729.17474 -410.40774 0 673800 -410.41106 -410.41106 -9.7536283 61.308108 -70.039499 -20.529494 -410.41106 0 673900 -410.41113 -410.41113 -1.20655 -2.2143402 -2.166888 0.76157822 -410.41113 0 674000 -410.41113 -410.41113 0.32839023 -0.0065124209 1.0856291 -0.093946021 -410.41113 0 674100 -410.41113 -410.41113 -0.036657347 -0.54825248 0.017597073 0.42068337 -410.41113 0 674200 -410.41113 -410.41113 -0.0059914886 -0.021632766 0.015953666 -0.012295366 -410.41113 0 674300 -410.41113 -410.41113 -0.040213408 -0.042526642 -0.081212458 0.0030988759 -410.41113 0 674400 -410.41113 -410.41113 -0.022468053 -0.013167942 -0.023370409 -0.030865808 -410.41113 0 674500 -410.41113 -410.41113 0.031456231 0.014193279 0.041419496 0.038755918 -410.41113 0 674600 -410.41113 -410.41113 4.0370722e-07 4.6063652e-06 -2.6087636e-06 -7.8647988e-07 -410.41113 0 674635 -410.41113 -410.41113 -1.8037219e-05 -4.1263083e-05 -3.2719491e-05 1.9870918e-05 -410.41113 0 Loop time of 1.0297 on 1 procs for 887 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.407744993 -410.411134456 -410.411134456 Force two-norm initial, final = 0.669818 4.91079e-08 Force max component initial, final = 0.623902 3.52946e-08 Final line search alpha, max atom move = 1 3.52946e-08 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87083 | 0.87083 | 0.87083 | 0.0 | 84.57 Neigh | 0.06249 | 0.06249 | 0.06249 | 0.0 | 6.07 Comm | 0.024038 | 0.024038 | 0.024038 | 0.0 | 2.33 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00080776 | 0.00080776 | 0.00080776 | 0.0 | 0.08 Other | | 0.07136 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 56 Dangerous builds = 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 : 674635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674635 -410.47037 -410.47037 -132.3478 -62.336861 182.98457 -517.69112 -410.47037 0 674700 -410.47205 -410.47205 -30.503152 -25.941447 -73.976201 8.408192 -410.47205 0 674800 -410.47207 -410.47207 -0.017836901 -0.32749542 0.43452157 -0.16053685 -410.47207 0 674900 -410.47207 -410.47207 0.044547384 0.051103755 0.017940458 0.064597938 -410.47207 0 674926 -410.47207 -410.47207 0.00015002567 -0.011416176 0.019379834 -0.0075135807 -410.47207 0 Loop time of 0.450155 on 1 procs for 291 steps with 116 atoms 65.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.47036893 -410.472066884 -410.472066884 Force two-norm initial, final = 0.500422 2.09243e-05 Force max component initial, final = 0.442857 1.65742e-05 Final line search alpha, max atom move = 1 1.65742e-05 Iterations, force evaluations = 291 582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35897 | 0.35897 | 0.35897 | 0.0 | 79.74 Neigh | 0.019173 | 0.019173 | 0.019173 | 0.0 | 4.26 Comm | 0.021305 | 0.021305 | 0.021305 | 0.0 | 4.73 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.01 Modify | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.06 Other | | 0.05038 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 674926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674926 -410.50819 -410.50819 -110.5067 -187.46053 229.62538 -373.68496 -410.50819 0 675000 -410.50895 -410.50895 1.0219245 9.6577571 2.2212144 -8.8131981 -410.50895 0 675100 -410.50896 -410.50896 0.88293308 0.69390762 0.63980814 1.3150835 -410.50896 0 675200 -410.50896 -410.50896 0.38622203 0.068783759 0.77785411 0.31202821 -410.50896 0 675284 -410.50896 -410.50896 -0.057157628 -0.016792478 -0.043575597 -0.11110481 -410.50896 0 Loop time of 0.646317 on 1 procs for 358 steps with 116 atoms 60.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.508186744 -410.508960029 -410.508960029 Force two-norm initial, final = 0.42129 0.000120514 Force max component initial, final = 0.319632 9.50436e-05 Final line search alpha, max atom move = 1 9.50436e-05 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5568 | 0.5568 | 0.5568 | 0.0 | 86.15 Neigh | 0.04547 | 0.04547 | 0.04547 | 0.0 | 7.04 Comm | 0.012044 | 0.012044 | 0.012044 | 0.0 | 1.86 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.01 Modify | 0.00034952 | 0.00034952 | 0.00034952 | 0.0 | 0.05 Other | | 0.03159 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 675284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675284 -410.52031 -410.52031 -35.054758 -264.84966 270.22207 -110.53668 -410.52031 0 675300 -410.52043 -410.52043 -11.175157 -47.276276 -8.9715997 22.722406 -410.52043 0 675400 -410.52044 -410.52044 -1.4092942 1.4566083 1.3609897 -7.0454806 -410.52044 0 675500 -410.52044 -410.52044 1.8757705 1.962051 0.27416922 3.3910913 -410.52044 0 675600 -410.52044 -410.52044 -0.39711368 -1.4981091 0.8500694 -0.54330135 -410.52044 0 675700 -410.52044 -410.52044 0.0039496913 0.0005235014 0.0053979068 0.0059276656 -410.52044 0 675800 -410.52044 -410.52044 5.7660245e-07 2.7956282e-05 -5.1621068e-05 2.5394593e-05 -410.52044 0 Loop time of 0.744295 on 1 procs for 516 steps with 116 atoms 66.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.520305161 -410.52044308 -410.52044308 Force two-norm initial, final = 0.339063 1.38406e-07 Force max component initial, final = 0.231115 4.41387e-08 Final line search alpha, max atom move = 1 4.41387e-08 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67845 | 0.67845 | 0.67845 | 0.0 | 91.15 Neigh | 0.0093763 | 0.0093763 | 0.0093763 | 0.0 | 1.26 Comm | 0.013674 | 0.013674 | 0.013674 | 0.0 | 1.84 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00049233 | 0.00049233 | 0.00049233 | 0.0 | 0.07 Other | | 0.0422 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 675800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675800 -410.50886 -410.50886 31.820604 -322.92511 294.76146 123.62547 -410.50886 0 675900 -410.50902 -410.50902 3.8093271 4.6211206 2.265321 4.5415397 -410.50902 0 676000 -410.50902 -410.50902 1.9148895 -0.24371791 3.6713778 2.3170085 -410.50902 0 676100 -410.50902 -410.50902 -0.26394437 -0.12976631 -0.36917408 -0.29289273 -410.50902 0 676200 -410.50902 -410.50902 -0.1844511 -0.37369549 0.11463742 -0.29429522 -410.50902 0 676300 -410.50902 -410.50902 -0.063890619 -0.14825908 0.10405076 -0.14746355 -410.50902 0 676388 -410.50902 -410.50902 -0.056202236 -0.07185739 -0.037752202 -0.058997117 -410.50902 0 Loop time of 0.801566 on 1 procs for 588 steps with 116 atoms 68.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.508855143 -410.509024409 -410.509024409 Force two-norm initial, final = 0.390566 9.2301e-05 Force max component initial, final = 0.276183 6.14752e-05 Final line search alpha, max atom move = 1 6.14752e-05 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70924 | 0.70924 | 0.70924 | 0.0 | 88.48 Neigh | 0.0048037 | 0.0048037 | 0.0048037 | 0.0 | 0.60 Comm | 0.015232 | 0.015232 | 0.015232 | 0.0 | 1.90 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00053239 | 0.00053239 | 0.00053239 | 0.0 | 0.07 Other | | 0.0716 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 676388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676388 -410.47926 -410.47926 85.893236 -355.13972 303.33633 309.4831 -410.47926 0 676400 -410.47975 -410.47975 -6.4366717 -10.159352 -11.091384 1.9407201 -410.47975 0 676500 -410.47984 -410.47984 -1.9997991 -1.3288565 -3.1036755 -1.5668654 -410.47984 0 676600 -410.47984 -410.47984 -0.0065432672 0.071415115 -0.020334775 -0.070710142 -410.47984 0 676700 -410.47984 -410.47984 -0.016748329 -0.018413153 -0.02195744 -0.0098743929 -410.47984 0 676800 -410.47984 -410.47984 -0.00048514051 -0.00045333321 -0.00064661255 -0.00035547576 -410.47984 0 676897 -410.47984 -410.47984 5.5728135e-08 9.6566951e-07 3.8614813e-07 -1.1846332e-06 -410.47984 0 Loop time of 0.646294 on 1 procs for 509 steps with 116 atoms 76.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.47926237 -410.479844835 -410.479844835 Force two-norm initial, final = 0.487231 1.47118e-09 Force max component initial, final = 0.303742 1.01309e-09 Final line search alpha, max atom move = 1 1.01309e-09 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56091 | 0.56091 | 0.56091 | 0.0 | 86.79 Neigh | 0.018931 | 0.018931 | 0.018931 | 0.0 | 2.93 Comm | 0.025643 | 0.025643 | 0.025643 | 0.0 | 3.97 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00045347 | 0.00045347 | 0.00045347 | 0.0 | 0.07 Other | | 0.04026 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 676897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676897 -410.43842 -410.43842 89.335397 -363.1311 272.2023 358.93499 -410.43842 0 676900 -410.43858 -410.43858 27.779322 -29.055911 -150.11942 262.51329 -410.43858 0 677000 -410.43931 -410.43931 -1.4526833 -0.63812188 -4.010741 0.29081296 -410.43931 0 677100 -410.43931 -410.43931 -0.61570796 -0.90949593 -0.10457766 -0.83305027 -410.43931 0 677200 -410.43931 -410.43931 -0.028207679 0.00072530653 -0.021213341 -0.064135003 -410.43931 0 677300 -410.43931 -410.43931 -2.2683306e-06 3.9074527e-05 3.1310989e-06 -4.9010617e-05 -410.43931 0 677346 -410.43931 -410.43931 3.702213e-07 8.867971e-07 -2.3633322e-07 4.6020003e-07 -410.43931 0 Loop time of 0.42271 on 1 procs for 449 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 = -410.438416008 -410.439312288 -410.439312288 Force two-norm initial, final = 0.50847 3.31169e-09 Force max component initial, final = 0.310598 7.96222e-10 Final line search alpha, max atom move = 1 7.96222e-10 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36279 | 0.36279 | 0.36279 | 0.0 | 85.83 Neigh | 0.013312 | 0.013312 | 0.013312 | 0.0 | 3.15 Comm | 0.011753 | 0.011753 | 0.011753 | 0.0 | 2.78 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.09 Other | | 0.0344 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 677346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677346 -410.39288 -410.39288 95.155819 -342.92559 241.46934 386.92371 -410.39288 0 677400 -410.39389 -410.39389 -7.6800204 1.9948794 18.183195 -43.218136 -410.39389 0 677500 -410.39391 -410.39391 0.12646998 -0.29846528 1.0678119 -0.38993672 -410.39391 0 677600 -410.39391 -410.39391 -0.13416437 -0.47763641 -0.073930367 0.14907366 -410.39391 0 677700 -410.39391 -410.39391 0.07284286 0.13307158 -0.048736011 0.13419301 -410.39391 0 677800 -410.39391 -410.39391 0.053423933 0.030832335 0.11360426 0.015835204 -410.39391 0 677900 -410.39391 -410.39391 0.00024403034 9.9548803e-06 0.00075040325 -2.8267107e-05 -410.39391 0 678000 -410.39391 -410.39391 1.1523037e-05 1.6837264e-05 1.2710317e-05 5.0215295e-06 -410.39391 0 678093 -410.39391 -410.39391 1.0297581e-07 1.8738677e-07 1.8991337e-06 -1.777593e-06 -410.39391 0 Loop time of 1.05077 on 1 procs for 747 steps with 116 atoms 68.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.392880483 -410.393908891 -410.393908891 Force two-norm initial, final = 0.504759 2.31214e-09 Force max component initial, final = 0.330976 1.62441e-09 Final line search alpha, max atom move = 1 1.62441e-09 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95339 | 0.95339 | 0.95339 | 0.0 | 90.73 Neigh | 0.016669 | 0.016669 | 0.016669 | 0.0 | 1.59 Comm | 0.01979 | 0.01979 | 0.01979 | 0.0 | 1.88 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.01 Modify | 0.00071549 | 0.00071549 | 0.00071549 | 0.0 | 0.07 Other | | 0.06007 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 678093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678093 -410.34813 -410.34813 93.820616 -304.00606 204.04651 381.42139 -410.34813 0 678100 -410.34886 -410.34886 -10.622891 18.648764 -28.594821 -21.922617 -410.34886 0 678200 -410.3491 -410.3491 -1.9189191 -2.5853563 -1.162554 -2.0088471 -410.3491 0 678300 -410.34911 -410.34911 0.43000158 0.071143444 0.32960528 0.88925602 -410.34911 0 678400 -410.34911 -410.34911 -0.0040761974 -0.0024246066 -0.059544984 0.049740999 -410.34911 0 678480 -410.34911 -410.34911 -2.3682025e-05 0.00061447004 0.0007223088 -0.0014078249 -410.34911 0 Loop time of 0.410011 on 1 procs for 387 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.348127256 -410.349105232 -410.349105232 Force two-norm initial, final = 0.469367 2.49889e-06 Force max component initial, final = 0.326299 1.20423e-06 Final line search alpha, max atom move = 1 1.20423e-06 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34617 | 0.34617 | 0.34617 | 0.0 | 84.43 Neigh | 0.016621 | 0.016621 | 0.016621 | 0.0 | 4.05 Comm | 0.011584 | 0.011584 | 0.011584 | 0.0 | 2.83 Output | 7.6532e-05 | 7.6532e-05 | 7.6532e-05 | 0.0 | 0.02 Modify | 0.00042772 | 0.00042772 | 0.00042772 | 0.0 | 0.10 Other | | 0.03514 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19507 ave 19507 max 19507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19507 Ave neighs/atom = 168.164 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 : 678480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678480 -410.30835 -410.30835 105.60302 -244.35734 176.51431 384.65207 -410.30835 0 678500 -410.30907 -410.30907 3.8522415 -46.739463 -43.71194 102.00813 -410.30907 0 678600 -410.30914 -410.30914 -3.3929171 -5.4677653 -2.9059567 -1.8050294 -410.30914 0 678700 -410.30914 -410.30914 -8.5616468 -8.8935659 -8.4481357 -8.3432386 -410.30914 0 678800 -410.30915 -410.30915 -1.4598498 -1.6048574 -1.1660653 -1.6086266 -410.30915 0 678900 -410.30915 -410.30915 -0.044258092 0.024562519 -0.12595703 -0.031379762 -410.30915 0 679000 -410.30915 -410.30915 -0.032674282 0.033474254 -0.086986016 -0.044511086 -410.30915 0 679100 -410.30915 -410.30915 -0.0095139841 -0.0032487858 -0.018311349 -0.0069818174 -410.30915 0 679200 -410.30915 -410.30915 4.5657113e-05 0.017011733 -0.019554635 0.0026798735 -410.30915 0 679300 -410.30915 -410.30915 -2.9726202e-07 -1.9255124e-06 -1.5089541e-06 2.5426805e-06 -410.30915 0 679327 -410.30915 -410.30915 5.948695e-07 -3.6822142e-08 8.6620568e-08 1.7348101e-06 -410.30915 0 Loop time of 1.21343 on 1 procs for 847 steps with 116 atoms 68.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.308349256 -410.309150427 -410.309150427 Force two-norm initial, final = 0.433297 1.50747e-09 Force max component initial, final = 0.329094 1.4841e-09 Final line search alpha, max atom move = 1 1.4841e-09 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.017 | 1.017 | 1.017 | 0.0 | 83.81 Neigh | 0.017127 | 0.017127 | 0.017127 | 0.0 | 1.41 Comm | 0.064878 | 0.064878 | 0.064878 | 0.0 | 5.35 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.00078058 | 0.00078058 | 0.00078058 | 0.0 | 0.06 Other | | 0.1134 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19507 ave 19507 max 19507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19507 Ave neighs/atom = 168.164 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 : 679327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679327 -410.27737 -410.27737 144.25024 -88.988148 153.45486 368.28401 -410.27737 0 679400 -410.278 -410.278 1.9993311 0.080818706 -2.6929983 8.6101728 -410.278 0 679500 -410.27801 -410.27801 -0.42644063 -0.59504186 -0.62675945 -0.057520572 -410.27801 0 679600 -410.27801 -410.27801 -0.37197794 -0.46117749 -0.056671617 -0.5980847 -410.27801 0 679700 -410.27801 -410.27801 0.021150091 0.027275655 -0.063591871 0.099766488 -410.27801 0 679800 -410.27801 -410.27801 0.029882974 0.024098563 0.03480831 0.03074205 -410.27801 0 679900 -410.27801 -410.27801 0.00065095114 0.00037993262 0.0026766267 -0.0011037059 -410.27801 0 680000 -410.27801 -410.27801 -7.5047275e-06 -1.2805387e-05 2.7972433e-05 -3.7681228e-05 -410.27801 0 680043 -410.27801 -410.27801 8.5544312e-07 3.7312248e-05 -3.6615762e-05 1.8698435e-06 -410.27801 0 Loop time of 0.832002 on 1 procs for 716 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.277367081 -410.278009941 -410.278009941 Force two-norm initial, final = 0.363593 4.49231e-08 Force max component initial, final = 0.315118 3.19322e-08 Final line search alpha, max atom move = 1 3.19322e-08 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70762 | 0.70762 | 0.70762 | 0.0 | 85.05 Neigh | 0.024114 | 0.024114 | 0.024114 | 0.0 | 2.90 Comm | 0.02141 | 0.02141 | 0.02141 | 0.0 | 2.57 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00071692 | 0.00071692 | 0.00071692 | 0.0 | 0.09 Other | | 0.07801 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 680043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680043 -410.25681 -410.25681 82.051034 -76.293475 89.174806 233.27177 -410.25681 0 680100 -410.25707 -410.25707 -3.9794012 -1.6995359 -3.019206 -7.2194616 -410.25707 0 680200 -410.25707 -410.25707 1.2182941 1.4965378 2.7564015 -0.5980571 -410.25707 0 680300 -410.25707 -410.25707 -0.00056635944 0.000624066 -0.0033338612 0.0010107168 -410.25707 0 680400 -410.25707 -410.25707 1.2834178e-06 1.1599733e-05 -3.4057962e-05 2.6308483e-05 -410.25707 0 680462 -410.25707 -410.25707 1.0253338e-08 3.6069549e-09 1.0239401e-08 1.6913658e-08 -410.25707 0 Loop time of 0.642769 on 1 procs for 419 steps with 116 atoms 61.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.25680972 -410.257070172 -410.257070172 Force two-norm initial, final = 0.232172 8.7998e-11 Force max component initial, final = 0.19962 1.8571e-11 Final line search alpha, max atom move = 1 1.8571e-11 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52785 | 0.52785 | 0.52785 | 0.0 | 82.12 Neigh | 0.011554 | 0.011554 | 0.011554 | 0.0 | 1.80 Comm | 0.031642 | 0.031642 | 0.031642 | 0.0 | 4.92 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00040889 | 0.00040889 | 0.00040889 | 0.0 | 0.06 Other | | 0.07124 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 680462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680462 -410.24783 -410.24783 55.500736 11.254692 39.803757 115.44376 -410.24783 0 680500 -410.24789 -410.24789 2.8770758 2.7708899 2.9160047 2.9443329 -410.24789 0 680600 -410.2479 -410.2479 -1.6340522 -1.193772 -1.8253758 -1.8830088 -410.2479 0 680700 -410.2479 -410.2479 -0.011514145 0.034028374 -0.034019008 -0.034551801 -410.2479 0 680800 -410.2479 -410.2479 -0.00092381298 0.00150419 -0.007203958 0.002928329 -410.2479 0 680900 -410.2479 -410.2479 -6.8463837e-09 8.8491799e-09 -7.3756848e-09 -2.2012646e-08 -410.2479 0 680933 -410.2479 -410.2479 4.0222807e-08 -4.9924614e-08 1.279748e-07 4.2618236e-08 -410.2479 0 Loop time of 0.634562 on 1 procs for 471 steps with 116 atoms 71.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.24782652 -410.247896397 -410.247896397 Force two-norm initial, final = 0.109817 1.23853e-10 Force max component initial, final = 0.0987966 1.09526e-10 Final line search alpha, max atom move = 1 1.09526e-10 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52275 | 0.52275 | 0.52275 | 0.0 | 82.38 Neigh | 0.022518 | 0.022518 | 0.022518 | 0.0 | 3.55 Comm | 0.02537 | 0.02537 | 0.02537 | 0.0 | 4.00 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.07 Other | | 0.06339 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 16 Dangerous builds = 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 : 680933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680933 -410.24994 -410.24994 -22.726903 -19.230703 -14.72219 -34.227814 -410.24994 0 681000 -410.24996 -410.24996 -0.20434701 -0.39758656 0.19724188 -0.41269634 -410.24996 0 681100 -410.24996 -410.24996 -0.42643997 -1.0230481 -0.06218648 -0.19408528 -410.24996 0 681200 -410.24996 -410.24996 -0.16592471 -0.39686586 -0.044624803 -0.056283455 -410.24996 0 681300 -410.24996 -410.24996 0.052144275 0.050842503 0.050732764 0.05485756 -410.24996 0 681400 -410.24996 -410.24996 0.00022851807 0.0017454148 0.0019001519 -0.0029600125 -410.24996 0 681433 -410.24996 -410.24996 -6.1558573e-07 -5.5964547e-05 4.0277839e-05 1.3839951e-05 -410.24996 0 Loop time of 0.874521 on 1 procs for 500 steps with 116 atoms 55.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.249941957 -410.249961061 -410.249961061 Force two-norm initial, final = 0.0398979 8.25775e-08 Force max component initial, final = 0.0292934 4.78962e-08 Final line search alpha, max atom move = 1 4.78962e-08 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76288 | 0.76288 | 0.76288 | 0.0 | 87.23 Neigh | 0.0041964 | 0.0041964 | 0.0041964 | 0.0 | 0.48 Comm | 0.013131 | 0.013131 | 0.013131 | 0.0 | 1.50 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.01 Modify | 0.00047755 | 0.00047755 | 0.00047755 | 0.0 | 0.05 Other | | 0.09375 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 681433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681433 -410.2638 -410.2638 -65.356765 33.937274 -66.563797 -163.44377 -410.2638 0 681500 -410.26394 -410.26394 0.1591439 -1.452098 2.369666 -0.44013631 -410.26394 0 681600 -410.26394 -410.26394 0.84814911 -0.57501173 0.84256915 2.2768899 -410.26394 0 681700 -410.26394 -410.26394 0.027496269 0.39588802 -0.19257882 -0.12082039 -410.26394 0 681800 -410.26394 -410.26394 -0.21861091 -0.31660582 -0.13206334 -0.20716358 -410.26394 0 681900 -410.26394 -410.26394 -0.047091376 -0.05680442 -0.020321604 -0.064148104 -410.26394 0 681904 -410.26394 -410.26394 -0.039869876 0.01245673 -0.043349333 -0.088717027 -410.26394 0 Loop time of 0.930818 on 1 procs for 471 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.26379532 -410.263939348 -410.263939348 Force two-norm initial, final = 0.161076 0.00011094 Force max component initial, final = 0.139878 7.5927e-05 Final line search alpha, max atom move = 1 7.5927e-05 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72507 | 0.72507 | 0.72507 | 0.0 | 77.90 Neigh | 0.011214 | 0.011214 | 0.011214 | 0.0 | 1.20 Comm | 0.062442 | 0.062442 | 0.062442 | 0.0 | 6.71 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00045347 | 0.00045347 | 0.00045347 | 0.0 | 0.05 Other | | 0.1315 | | | 14.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 681904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681904 -410.28802 -410.28802 -97.967335 102.47913 -119.28367 -277.09747 -410.28802 0 682000 -410.28843 -410.28843 -1.3534091 -1.2661903 -3.2215576 0.42752063 -410.28843 0 682100 -410.28843 -410.28843 0.65372535 0.79334309 -0.030566047 1.198399 -410.28843 0 682200 -410.28843 -410.28843 -0.12910162 -0.7806472 -0.42483989 0.81818222 -410.28843 0 682300 -410.28843 -410.28843 -0.037520561 -0.062348247 -0.012207835 -0.0380056 -410.28843 0 682400 -410.28843 -410.28843 -0.005825654 -0.0051569924 -0.0090020117 -0.003317958 -410.28843 0 682499 -410.28843 -410.28843 3.8020441e-05 -0.0011434986 -0.00036067436 0.0016182343 -410.28843 0 Loop time of 0.813037 on 1 procs for 595 steps with 116 atoms 70.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.2880202 -410.288432869 -410.288432869 Force two-norm initial, final = 0.284195 1.91047e-06 Force max component initial, final = 0.237133 1.3849e-06 Final line search alpha, max atom move = 1 1.3849e-06 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66622 | 0.66622 | 0.66622 | 0.0 | 81.94 Neigh | 0.0574 | 0.0574 | 0.0574 | 0.0 | 7.06 Comm | 0.040715 | 0.040715 | 0.040715 | 0.0 | 5.01 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 0.06 Other | | 0.04807 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 682499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682499 -410.32184 -410.32184 -125.3081 159.88573 -165.98695 -369.82309 -410.32184 0 682500 -410.32189 -410.32189 135.19542 228.50389 95.653056 81.429305 -410.32189 0 682600 -410.32257 -410.32257 1.1844916 3.9583429 -0.98810707 0.58323898 -410.32257 0 682700 -410.32258 -410.32258 0.030186844 -0.31959542 -0.53955896 0.94971492 -410.32258 0 682800 -410.32258 -410.32258 -0.5848795 -0.73299263 0.17854036 -1.2001862 -410.32258 0 682900 -410.32258 -410.32258 0.00020090079 -0.0042841296 0.0036043414 0.0012824906 -410.32258 0 683000 -410.32258 -410.32258 4.9004212e-06 0.00029018419 -0.00042529241 0.00014980949 -410.32258 0 683100 -410.32258 -410.32258 4.3281072e-06 3.9277714e-06 4.6348656e-06 4.4216847e-06 -410.32258 0 683200 -410.32258 -410.32258 -5.4859212e-09 -2.1328354e-08 3.808533e-09 1.0620571e-09 -410.32258 0 683300 -410.32258 -410.32258 -4.6147313e-10 -2.7350856e-10 -9.3092906e-11 -1.0178179e-09 -410.32258 0 683310 -410.32258 -410.32258 1.9442203e-10 4.1967107e-09 -1.3777207e-09 -2.235724e-09 -410.32258 0 Loop time of 1.1731 on 1 procs for 811 steps with 116 atoms 64.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.321844825 -410.322576713 -410.322576713 Force two-norm initial, final = 0.387621 4.40791e-12 Force max component initial, final = 0.316459 3.59028e-12 Final line search alpha, max atom move = 1 3.59028e-12 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0651 | 1.0651 | 1.0651 | 0.0 | 90.79 Neigh | 0.017358 | 0.017358 | 0.017358 | 0.0 | 1.48 Comm | 0.026471 | 0.026471 | 0.026471 | 0.0 | 2.26 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00080466 | 0.00080466 | 0.00080466 | 0.0 | 0.07 Other | | 0.06325 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 42 Dangerous builds = 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 : 683310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683310 -410.36193 -410.36193 -119.84106 260.87006 -203.57555 -416.81771 -410.36193 0 683400 -410.36288 -410.36288 0.21926903 -0.83890649 -0.17697964 1.6736932 -410.36288 0 683500 -410.36289 -410.36289 0.18490045 2.8321577 -0.32722541 -1.9502309 -410.36289 0 683600 -410.36289 -410.36289 0.064896161 0.097935097 0.042609812 0.054143572 -410.36289 0 683627 -410.36289 -410.36289 0.0025882979 0.017044597 -0.016909821 0.0076301176 -410.36289 0 Loop time of 0.333606 on 1 procs for 317 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.361929896 -410.362890522 -410.362890522 Force two-norm initial, final = 0.470938 3.72693e-05 Force max component initial, final = 0.356635 1.4579e-05 Final line search alpha, max atom move = 1 1.4579e-05 Iterations, force evaluations = 317 634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26871 | 0.26871 | 0.26871 | 0.0 | 80.55 Neigh | 0.027167 | 0.027167 | 0.027167 | 0.0 | 8.14 Comm | 0.010338 | 0.010338 | 0.010338 | 0.0 | 3.10 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.02 Modify | 0.00032568 | 0.00032568 | 0.00032568 | 0.0 | 0.10 Other | | 0.02701 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 683627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683627 -410.40436 -410.40436 -104.0606 312.84965 -231.45975 -393.57169 -410.40436 0 683700 -410.40545 -410.40545 10.664467 36.545486 15.280454 -19.832539 -410.40545 0 683800 -410.40547 -410.40547 -0.28492797 -0.26061311 -1.7778362 1.1836654 -410.40547 0 683900 -410.40547 -410.40547 -0.081590342 0.87807042 0.086422287 -1.2092637 -410.40547 0 684000 -410.40547 -410.40547 -0.0078341132 0.16431564 -0.092635177 -0.095182803 -410.40547 0 684100 -410.40547 -410.40547 -0.0029808826 -0.058089155 0.010160288 0.038986219 -410.40547 0 684159 -410.40547 -410.40547 0.037754658 -0.10520932 0.076689076 0.14178421 -410.40547 0 Loop time of 0.960586 on 1 procs for 532 steps with 116 atoms 54.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.404358086 -410.40547415 -410.40547415 Force two-norm initial, final = 0.489572 0.000169711 Force max component initial, final = 0.336711 0.000121315 Final line search alpha, max atom move = 1 0.000121315 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80684 | 0.80684 | 0.80684 | 0.0 | 83.99 Neigh | 0.02657 | 0.02657 | 0.02657 | 0.0 | 2.77 Comm | 0.036714 | 0.036714 | 0.036714 | 0.0 | 3.82 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00049281 | 0.00049281 | 0.00049281 | 0.0 | 0.05 Other | | 0.08989 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 684159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684159 -410.44594 -410.44594 -79.094157 353.33675 -254.94949 -335.66973 -410.44594 0 684200 -410.44691 -410.44691 -5.6369411 -17.095363 11.949696 -11.765156 -410.44691 0 684300 -410.44695 -410.44695 -5.252267 -7.9435434 -8.2428554 0.42959781 -410.44695 0 684400 -410.44695 -410.44695 -5.3417242 -3.7107521 -2.4869769 -9.8274435 -410.44695 0 684500 -410.44696 -410.44696 0.31927449 0.69036455 1.3031097 -1.0356508 -410.44696 0 684600 -410.44696 -410.44696 -0.090915269 -0.37010159 0.16194419 -0.064588405 -410.44696 0 684700 -410.44696 -410.44696 -0.096160072 0.19027234 -0.35797429 -0.12077827 -410.44696 0 684800 -410.44696 -410.44696 0.39081423 0.16651014 0.84405361 0.16187893 -410.44696 0 684900 -410.44696 -410.44696 0.04247889 0.11109415 -0.065647847 0.081990365 -410.44696 0 685000 -410.44696 -410.44696 -0.00010147235 0.0027706299 -0.0024865118 -0.00058853516 -410.44696 0 685100 -410.44696 -410.44696 0.00083212972 0.0037793687 -0.0023233755 0.001040396 -410.44696 0 685200 -410.44696 -410.44696 -0.00086930386 -0.00049570189 -0.0012558261 -0.00085638358 -410.44696 0 685300 -410.44696 -410.44696 -2.1686793e-08 -2.5530101e-08 -1.7804221e-08 -2.1726057e-08 -410.44696 0 685329 -410.44696 -410.44696 6.9078929e-09 1.7950763e-08 3.2025686e-09 -4.2965317e-10 -410.44696 0 Loop time of 1.80061 on 1 procs for 1170 steps with 116 atoms 62.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.445937898 -410.446956448 -410.446956448 Force two-norm initial, final = 0.484787 1.83071e-11 Force max component initial, final = 0.302249 1.53492e-11 Final line search alpha, max atom move = 1 1.53492e-11 Iterations, force evaluations = 1170 2340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4973 | 1.4973 | 1.4973 | 0.0 | 83.16 Neigh | 0.088041 | 0.088041 | 0.088041 | 0.0 | 4.89 Comm | 0.063704 | 0.063704 | 0.063704 | 0.0 | 3.54 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.01 Modify | 0.0011251 | 0.0011251 | 0.0011251 | 0.0 | 0.06 Other | | 0.1502 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 86 Dangerous builds = 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 : 685329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685329 -410.48057 -410.48057 -54.047153 367.93399 -275.08229 -254.99315 -410.48057 0 685400 -410.48114 -410.48114 -0.78684056 4.0970985 -0.25721146 -6.2004087 -410.48114 0 685500 -410.48115 -410.48115 -1.3825613 -0.42504798 -2.0131801 -1.7094557 -410.48115 0 685600 -410.48115 -410.48115 -0.61167775 -0.61349547 -1.4591663 0.23762848 -410.48115 0 685700 -410.48115 -410.48115 -0.14706407 -0.29530529 0.532237 -0.67812391 -410.48115 0 685748 -410.48115 -410.48115 -0.0089102785 0.041140073 -0.024716203 -0.043154705 -410.48115 0 Loop time of 0.692045 on 1 procs for 419 steps with 116 atoms 60.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.480570085 -410.48114798 -410.48114798 Force two-norm initial, final = 0.458979 5.56988e-05 Force max component initial, final = 0.314703 3.69147e-05 Final line search alpha, max atom move = 1 3.69147e-05 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58361 | 0.58361 | 0.58361 | 0.0 | 84.33 Neigh | 0.020642 | 0.020642 | 0.020642 | 0.0 | 2.98 Comm | 0.01235 | 0.01235 | 0.01235 | 0.0 | 1.78 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.00039959 | 0.00039959 | 0.00039959 | 0.0 | 0.06 Other | | 0.07497 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 44 Dangerous builds = 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 : 685748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685748 -410.50014 -410.50014 -70.314423 318.4987 -294.31005 -235.13192 -410.50014 0 685800 -410.50047 -410.50047 10.702561 11.854579 10.117152 10.135951 -410.50047 0 685900 -410.50049 -410.50049 -1.0793727 -1.1384467 -1.1443047 -0.95536663 -410.50049 0 686000 -410.50049 -410.50049 -0.027493339 0.05122194 -0.092974875 -0.040727083 -410.50049 0 686100 -410.50049 -410.50049 0.039677343 0.030837025 0.059035032 0.029159971 -410.50049 0 686200 -410.50049 -410.50049 3.330808e-05 -6.0844343e-06 -3.0633129e-05 0.0001366418 -410.50049 0 686300 -410.50049 -410.50049 1.902509e-06 2.9220884e-06 2.8378282e-06 -5.2389747e-08 -410.50049 0 686400 -410.50049 -410.50049 1.0603444e-08 3.7812883e-08 -2.3011082e-08 1.7008529e-08 -410.50049 0 686500 -410.50049 -410.50049 -3.3353308e-09 -2.1190538e-10 -5.9651961e-09 -3.828891e-09 -410.50049 0 686514 -410.50049 -410.50049 2.2945548e-10 -9.7014293e-10 2.2465366e-10 1.4338557e-09 -410.50049 0 Loop time of 1.58927 on 1 procs for 766 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.500144069 -410.500486182 -410.500486182 Force two-norm initial, final = 0.426191 1.85369e-12 Force max component initial, final = 0.272407 1.22644e-12 Final line search alpha, max atom move = 1 1.22644e-12 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3435 | 1.3435 | 1.3435 | 0.0 | 84.53 Neigh | 0.013371 | 0.013371 | 0.013371 | 0.0 | 0.84 Comm | 0.092243 | 0.092243 | 0.092243 | 0.0 | 5.80 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.020833 | 0.020833 | 0.020833 | 0.0 | 1.31 Other | | 0.1192 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 28 Dangerous builds = 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 : 686514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686514 -410.49951 -410.49951 -23.290734 271.76638 -286.98989 -54.648689 -410.49951 0 686600 -410.49959 -410.49959 -2.0385677 -2.3237172 -3.4659303 -0.32605543 -410.49959 0 686700 -410.49959 -410.49959 -0.58073744 -2.5978618 0.28614879 0.56950071 -410.49959 0 686800 -410.49959 -410.49959 0.35676352 0.42732166 0.5093334 0.13363549 -410.49959 0 686900 -410.49959 -410.49959 -0.037972631 -0.027168917 0.059202292 -0.14595127 -410.49959 0 687000 -410.49959 -410.49959 -0.0089035627 -0.0032020467 -0.0058303272 -0.017678314 -410.49959 0 687100 -410.49959 -410.49959 -0.00079180963 0.0012380038 0.0045330637 -0.0081464964 -410.49959 0 687181 -410.49959 -410.49959 0.0026906307 0.0050217054 0.003553185 -0.00050299839 -410.49959 0 Loop time of 1.43341 on 1 procs for 667 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.49951492 -410.49959316 -410.49959316 Force two-norm initial, final = 0.341677 5.36751e-06 Force max component initial, final = 0.245443 4.2936e-06 Final line search alpha, max atom move = 1 4.2936e-06 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.291 | 1.291 | 1.291 | 0.0 | 90.06 Neigh | 0.0029271 | 0.0029271 | 0.0029271 | 0.0 | 0.20 Comm | 0.059576 | 0.059576 | 0.059576 | 0.0 | 4.16 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00076342 | 0.00076342 | 0.00076342 | 0.0 | 0.05 Other | | 0.07904 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 687181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687181 -410.47497 -410.47497 81.014605 235.29995 -260.13057 267.87443 -410.47497 0 687200 -410.47543 -410.47543 -10.345755 55.421374 3.8755024 -90.33414 -410.47543 0 687300 -410.4755 -410.4755 2.224383 -0.053616967 4.4424565 2.2843096 -410.4755 0 687400 -410.47551 -410.47551 -1.7646079 -5.0215365 -6.3428663 6.0705791 -410.47551 0 687500 -410.47551 -410.47551 -0.050637421 0.16084852 -0.063064978 -0.24969581 -410.47551 0 687600 -410.47551 -410.47551 -0.023292556 -0.027582858 -0.023343491 -0.018951318 -410.47551 0 687631 -410.47551 -410.47551 0.00066948552 0.0029251835 -0.0014527583 0.00053603135 -410.47551 0 Loop time of 0.9062 on 1 procs for 450 steps with 116 atoms 53.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.474966971 -410.47551126 -410.47551126 Force two-norm initial, final = 0.386573 3.0003e-06 Force max component initial, final = 0.229091 2.50143e-06 Final line search alpha, max atom move = 1 2.50143e-06 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74492 | 0.74492 | 0.74492 | 0.0 | 82.20 Neigh | 0.059659 | 0.059659 | 0.059659 | 0.0 | 6.58 Comm | 0.014706 | 0.014706 | 0.014706 | 0.0 | 1.62 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00049543 | 0.00049543 | 0.00049543 | 0.0 | 0.05 Other | | 0.08632 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 687631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687631 -410.42559 -410.42559 195.69983 172.98793 -206.04344 620.15501 -410.42559 0 687700 -410.42725 -410.42725 -52.948011 -43.072598 -76.431502 -39.339934 -410.42725 0 687800 -410.42729 -410.42729 -0.21383124 -0.75028535 -1.2390967 1.3478883 -410.42729 0 687900 -410.42729 -410.42729 -0.7778565 -0.63091594 -1.7058505 0.0031969459 -410.42729 0 688000 -410.42729 -410.42729 0.32389798 0.8504313 0.43866996 -0.31740733 -410.42729 0 688100 -410.42729 -410.42729 -0.00063750499 0.00031477336 -0.00010277648 -0.0021245118 -410.42729 0 688200 -410.42729 -410.42729 -0.00018700701 5.0065653e-05 -0.00099073137 0.00037964468 -410.42729 0 688300 -410.42729 -410.42729 -0.00016441124 -9.4718721e-05 -0.00023937473 -0.00015914026 -410.42729 0 688400 -410.42729 -410.42729 -1.1413165e-07 -2.6740205e-08 2.0902962e-07 -5.2468435e-07 -410.42729 0 688443 -410.42729 -410.42729 -7.8917567e-10 -1.9740749e-09 -1.2996381e-09 9.0618598e-10 -410.42729 0 Loop time of 1.45659 on 1 procs for 812 steps with 116 atoms 58.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.425586564 -410.427287981 -410.427287981 Force two-norm initial, final = 0.599655 2.86418e-12 Force max component initial, final = 0.530399 1.68855e-12 Final line search alpha, max atom move = 1 1.68855e-12 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2027 | 1.2027 | 1.2027 | 0.0 | 82.57 Neigh | 0.024916 | 0.024916 | 0.024916 | 0.0 | 1.71 Comm | 0.055603 | 0.055603 | 0.055603 | 0.0 | 3.82 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.01 Modify | 0.00086975 | 0.00086975 | 0.00086975 | 0.0 | 0.06 Other | | 0.1723 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 688443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688443 -410.35399 -410.35399 217.91597 47.737386 -166.50992 772.52045 -410.35399 0 688500 -410.35692 -410.35692 19.404499 22.618006 26.399396 9.1960944 -410.35692 0 688600 -410.35699 -410.35699 0.05302788 -0.015408872 0.30507677 -0.13058426 -410.35699 0 688700 -410.35699 -410.35699 -0.10823004 -0.10696575 -0.19020128 -0.02752309 -410.35699 0 688800 -410.35699 -410.35699 2.5850576e-05 -0.0050356228 -0.005821307 0.010934481 -410.35699 0 688896 -410.35699 -410.35699 -2.3375771e-07 -9.6089833e-07 -5.3345977e-07 7.9308497e-07 -410.35699 0 Loop time of 0.972382 on 1 procs for 453 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.353991467 -410.356989429 -410.356989429 Force two-norm initial, final = 0.712566 1.19187e-09 Force max component initial, final = 0.66081 8.22152e-10 Final line search alpha, max atom move = 1 8.22152e-10 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80737 | 0.80737 | 0.80737 | 0.0 | 83.03 Neigh | 0.064715 | 0.064715 | 0.064715 | 0.0 | 6.66 Comm | 0.014866 | 0.014866 | 0.014866 | 0.0 | 1.53 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00048399 | 0.00048399 | 0.00048399 | 0.0 | 0.05 Other | | 0.08487 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 688896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688896 -410.2659 -410.2659 301.35388 2.9163309 -91.071162 992.21648 -410.2659 0 688900 -410.26728 -410.26728 -585.88015 -1155.3634 -1153.7062 551.42922 -410.26728 0 689000 -410.27061 -410.27061 -49.425253 -20.024095 -64.714091 -63.537574 -410.27061 0 689100 -410.27063 -410.27063 -1.6143393 -3.5196643 0.16339933 -1.4867529 -410.27063 0 689200 -410.27063 -410.27063 -0.8956846 -1.8572802 0.26963727 -1.0994108 -410.27063 0 689300 -410.27063 -410.27063 -0.31119484 -0.83635356 -0.43666012 0.33942917 -410.27063 0 689400 -410.27063 -410.27063 -0.19216962 -0.066001587 -0.044969022 -0.46553825 -410.27063 0 689500 -410.27063 -410.27063 -0.0033257615 0.0009807687 -0.010786631 -0.00017142262 -410.27063 0 689600 -410.27063 -410.27063 -0.0018059694 -0.0022944269 -0.016319141 0.013195659 -410.27063 0 689700 -410.27063 -410.27063 -6.1733001e-07 -6.8259865e-07 -6.3872425e-07 -5.3066714e-07 -410.27063 0 689800 -410.27063 -410.27063 -4.1177191e-09 3.3889247e-09 -1.7987476e-09 -1.3943334e-08 -410.27063 0 689821 -410.27063 -410.27063 -5.2585052e-10 1.4725007e-11 3.7244294e-10 -1.9647195e-09 -410.27063 0 Loop time of 1.22036 on 1 procs for 925 steps with 116 atoms 74.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.265901538 -410.270626798 -410.270626798 Force two-norm initial, final = 0.897062 2.24701e-12 Force max component initial, final = 0.848883 1.68057e-12 Final line search alpha, max atom move = 1 1.68057e-12 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.031 | 1.031 | 1.031 | 0.0 | 84.48 Neigh | 0.033581 | 0.033581 | 0.033581 | 0.0 | 2.75 Comm | 0.043931 | 0.043931 | 0.043931 | 0.0 | 3.60 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.02 Modify | 0.00091124 | 0.00091124 | 0.00091124 | 0.0 | 0.07 Other | | 0.1108 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 689821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689821 -410.16965 -410.16965 308.68929 -107.99208 -78.132849 1112.1928 -410.16965 0 689900 -410.17523 -410.17523 38.821709 5.8807929 48.918515 61.665818 -410.17523 0 690000 -410.17534 -410.17534 0.82084593 0.63089889 1.1479469 0.68369199 -410.17534 0 690100 -410.17534 -410.17534 -0.023949449 0.030287566 -0.14542668 0.043290766 -410.17534 0 690200 -410.17534 -410.17534 -0.12320388 -0.14240791 -0.078546437 -0.14865729 -410.17534 0 690300 -410.17534 -410.17534 -0.00068732021 -0.00051335328 -0.00058097705 -0.0009676303 -410.17534 0 690400 -410.17534 -410.17534 -1.0703229e-06 -1.0119519e-06 -1.0098192e-06 -1.1891976e-06 -410.17534 0 690500 -410.17534 -410.17534 3.4881828e-09 1.6860721e-08 4.6643354e-09 -1.1060509e-08 -410.17534 0 690528 -410.17534 -410.17534 -2.6361516e-10 8.5295907e-10 -6.3539658e-11 -1.5802649e-09 -410.17534 0 Loop time of 0.850954 on 1 procs for 707 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.169649139 -410.175337705 -410.175337705 Force two-norm initial, final = 1.00682 2.33516e-12 Force max component initial, final = 0.951767 1.352e-12 Final line search alpha, max atom move = 1 1.352e-12 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70805 | 0.70805 | 0.70805 | 0.0 | 83.21 Neigh | 0.035736 | 0.035736 | 0.035736 | 0.0 | 4.20 Comm | 0.02054 | 0.02054 | 0.02054 | 0.0 | 2.41 Output | 0.022661 | 0.022661 | 0.022661 | 0.0 | 2.66 Modify | 0.0007453 | 0.0007453 | 0.0007453 | 0.0 | 0.09 Other | | 0.06322 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 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 : 690528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690528 -410.07046 -410.07046 322.21246 -161.85816 -45.874457 1174.37 -410.07046 0 690600 -410.07649 -410.07649 -28.661542 -65.138253 -11.617923 -9.2284503 -410.07649 0 690700 -410.0766 -410.0766 -3.1795742 -4.1555917 0.30098468 -5.6841156 -410.0766 0 690800 -410.0766 -410.0766 1.4930189 0.81600286 1.1777823 2.4852716 -410.0766 0 690900 -410.0766 -410.0766 -0.076810524 -0.033301297 -0.065628167 -0.13150211 -410.0766 0 690960 -410.0766 -410.0766 -0.0033592523 0.02242608 -0.0032993765 -0.02920446 -410.0766 0 Loop time of 0.715986 on 1 procs for 432 steps with 116 atoms 60.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.070456713 -410.076600188 -410.076600188 Force two-norm initial, final = 1.06476 3.39663e-05 Force max component initial, final = 1.00524 2.49928e-05 Final line search alpha, max atom move = 1 2.49928e-05 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54573 | 0.54573 | 0.54573 | 0.0 | 76.22 Neigh | 0.055069 | 0.055069 | 0.055069 | 0.0 | 7.69 Comm | 0.029187 | 0.029187 | 0.029187 | 0.0 | 4.08 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.01 Modify | 0.00044036 | 0.00044036 | 0.00044036 | 0.0 | 0.06 Other | | 0.08548 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 690960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690960 -409.974 -409.974 346.57413 -188.23168 -2.2890939 1230.2432 -409.974 0 691000 -409.98021 -409.98021 -15.374632 22.33789 16.017956 -84.479743 -409.98021 0 691100 -409.98047 -409.98047 0.11652863 1.6724526 -3.050308 1.7274413 -409.98047 0 691200 -409.98048 -409.98048 -0.27284264 0.80638849 -1.0382177 -0.58669872 -409.98048 0 691300 -409.98048 -409.98048 -0.23980101 -0.096480579 0.068016161 -0.6909386 -409.98048 0 691400 -409.98048 -409.98048 -1.198924 -2.5594753 -0.15648871 -0.88080785 -409.98048 0 691500 -409.98048 -409.98048 -0.17233216 -0.23881539 -0.14679101 -0.13139007 -409.98048 0 691600 -409.98048 -409.98048 -0.12483171 0.036859339 -0.24967138 -0.1616831 -409.98048 0 691700 -409.98048 -409.98048 -0.35813655 -0.33369728 -0.088788963 -0.6519234 -409.98048 0 691800 -409.98048 -409.98048 0.0032998477 0.0020595729 0.020250412 -0.012410442 -409.98048 0 691900 -409.98048 -409.98048 0.00099290047 0.00067126866 0.0011037054 0.0012037274 -409.98048 0 691947 -409.98048 -409.98048 -9.4094001e-05 -0.00023669556 -0.00013756002 9.1973577e-05 -409.98048 0 Loop time of 1.05736 on 1 procs for 987 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.974002664 -409.980478934 -409.980478934 Force two-norm initial, final = 1.1122 2.51923e-07 Force max component initial, final = 1.05336 2.02785e-07 Final line search alpha, max atom move = 1 2.02785e-07 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92428 | 0.92428 | 0.92428 | 0.0 | 87.41 Neigh | 0.0243 | 0.0243 | 0.0243 | 0.0 | 2.30 Comm | 0.026691 | 0.026691 | 0.026691 | 0.0 | 2.52 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.00091267 | 0.00091267 | 0.00091267 | 0.0 | 0.09 Other | | 0.08101 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 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 : 691947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691947 -409.96133 -409.96133 116.82407 54.162274 -26.567551 322.87749 -409.96133 0 692000 -409.96168 -409.96168 25.474673 8.4596976 39.352469 28.611851 -409.96168 0 692100 -409.9617 -409.9617 -1.6698809 -2.7835014 -0.59088842 -1.6352528 -409.9617 0 692200 -409.9617 -409.9617 -0.38024549 -0.019960778 0.82126286 -1.9420385 -409.9617 0 692300 -409.9617 -409.9617 0.37585723 2.1617382 -0.98973392 -0.044432602 -409.9617 0 692400 -409.9617 -409.9617 -0.0010077512 0.0020020191 6.0734776e-05 -0.0050860075 -409.9617 0 692500 -409.9617 -409.9617 -0.00048654923 -0.00019239531 -0.00087267034 -0.00039458202 -409.9617 0 692600 -409.9617 -409.9617 -0.00025871232 -0.00031702212 -0.00019301864 -0.00026609621 -409.9617 0 692610 -409.9617 -409.9617 -4.7150767e-06 -1.6227872e-05 -2.9074887e-05 3.1157529e-05 -409.9617 0 Loop time of 1.25123 on 1 procs for 663 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.96132889 -409.961697529 -409.961697529 Force two-norm initial, final = 0.28995 6.48249e-08 Force max component initial, final = 0.27655 2.66862e-08 Final line search alpha, max atom move = 1 2.66862e-08 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1484 | 1.1484 | 1.1484 | 0.0 | 91.78 Neigh | 0.013832 | 0.013832 | 0.013832 | 0.0 | 1.11 Comm | 0.017378 | 0.017378 | 0.017378 | 0.0 | 1.39 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.0006268 | 0.0006268 | 0.0006268 | 0.0 | 0.05 Other | | 0.07089 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 692610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692610 -409.86753 -409.86753 323.67854 -159.55505 1.8821191 1128.7085 -409.86753 0 692700 -409.87296 -409.87296 -6.2635621 -13.055429 -31.696789 25.961532 -409.87296 0 692800 -409.87298 -409.87298 0.39538736 0.23633754 0.51722678 0.43259777 -409.87298 0 692900 -409.87298 -409.87298 0.80155327 0.63118257 -0.25062074 2.024098 -409.87298 0 693000 -409.87298 -409.87298 -0.056857695 -0.1130662 -0.13276038 0.075253491 -409.87298 0 693100 -409.87298 -409.87298 0.0033737314 -0.0090223815 0.012753182 0.0063903942 -409.87298 0 693153 -409.87298 -409.87298 -0.00079529104 -0.0046270923 0.0036052762 -0.001364057 -409.87298 0 Loop time of 1.1934 on 1 procs for 543 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.86752933 -409.872978676 -409.872978676 Force two-norm initial, final = 1.02127 6.25177e-06 Force max component initial, final = 0.966858 3.96557e-06 Final line search alpha, max atom move = 1 3.96557e-06 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0422 | 1.0422 | 1.0422 | 0.0 | 87.33 Neigh | 0.075058 | 0.075058 | 0.075058 | 0.0 | 6.29 Comm | 0.018007 | 0.018007 | 0.018007 | 0.0 | 1.51 Output | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 0.01 Modify | 0.00056648 | 0.00056648 | 0.00056648 | 0.0 | 0.05 Other | | 0.0575 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 693153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693153 -409.78989 -409.78989 305.32051 -176.03512 63.364271 1028.6324 -409.78989 0 693200 -409.79423 -409.79423 -51.239999 -83.9913 -21.523821 -48.204876 -409.79423 0 693300 -409.79439 -409.79439 -1.0950709 -7.1394765 -4.6649898 8.5192537 -409.79439 0 693400 -409.79439 -409.79439 0.28066871 0.24666337 0.26970021 0.32564255 -409.79439 0 693500 -409.79439 -409.79439 -0.031384385 -0.051484362 0.064088222 -0.10675701 -409.79439 0 693600 -409.79439 -409.79439 3.5056518e-05 4.8055741e-05 1.7190319e-05 3.9923493e-05 -409.79439 0 693700 -409.79439 -409.79439 -6.9709093e-09 -1.3763708e-08 -1.2617862e-08 5.4688421e-09 -409.79439 0 693794 -409.79439 -409.79439 -5.8083921e-09 -1.2130637e-08 -1.2420102e-09 -4.052529e-09 -409.79439 0 Loop time of 0.962395 on 1 procs for 641 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.789885853 -409.794387121 -409.794387121 Force two-norm initial, final = 0.935433 1.26211e-11 Force max component initial, final = 0.881409 1.03995e-11 Final line search alpha, max atom move = 1 1.03995e-11 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81042 | 0.81042 | 0.81042 | 0.0 | 84.21 Neigh | 0.026766 | 0.026766 | 0.026766 | 0.0 | 2.78 Comm | 0.035902 | 0.035902 | 0.035902 | 0.0 | 3.73 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.01 Modify | 0.0007329 | 0.0007329 | 0.0007329 | 0.0 | 0.08 Other | | 0.08846 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 Neighbor list builds = 51 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 693794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693794 -409.72384 -409.72384 237.06419 -164.44851 5.1555465 870.48554 -409.72384 0 693800 -409.72607 -409.72607 17.994465 135.09645 26.344948 -107.458 -409.72607 0 693900 -409.72703 -409.72703 3.3496546 1.1328479 5.9310473 2.9850688 -409.72703 0 694000 -409.72703 -409.72703 0.55658732 0.66480538 0.53460355 0.47035303 -409.72703 0 694100 -409.72703 -409.72703 -0.0062422569 0.037490495 -0.2459175 0.18970024 -409.72703 0 694200 -409.72703 -409.72703 0.0056803073 0.010186884 0.0007279269 0.0061261108 -409.72703 0 694300 -409.72703 -409.72703 2.5929334e-05 -1.1224265e-05 8.2435087e-05 6.5771807e-06 -409.72703 0 694400 -409.72703 -409.72703 -3.3805428e-06 -1.963652e-06 -4.8667047e-06 -3.3112717e-06 -409.72703 0 694500 -409.72703 -409.72703 -3.4679424e-08 -4.1302237e-08 -3.1478077e-08 -3.1257959e-08 -409.72703 0 694598 -409.72703 -409.72703 1.1304269e-09 1.4392291e-09 7.9056192e-10 1.1614896e-09 -409.72703 0 Loop time of 1.23333 on 1 procs for 804 steps with 116 atoms 78.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.723836584 -409.727034105 -409.727034105 Force two-norm initial, final = 0.792085 2.59092e-12 Force max component initial, final = 0.746124 1.23409e-12 Final line search alpha, max atom move = 1 1.23409e-12 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98267 | 0.98267 | 0.98267 | 0.0 | 79.68 Neigh | 0.10727 | 0.10727 | 0.10727 | 0.0 | 8.70 Comm | 0.028924 | 0.028924 | 0.028924 | 0.0 | 2.35 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.02 Modify | 0.00094366 | 0.00094366 | 0.00094366 | 0.0 | 0.08 Other | | 0.1133 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 69 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 694598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694598 -409.66937 -409.66937 193.63772 -140.19373 9.3819841 711.72491 -409.66937 0 694600 -409.66953 -409.66953 12.438373 63.663363 66.494738 -92.842981 -409.66953 0 694700 -409.67151 -409.67151 -0.46357446 -0.93587025 -0.65572171 0.20086857 -409.67151 0 694800 -409.67151 -409.67151 -0.11527347 0.44039468 -0.0027814823 -0.7834336 -409.67151 0 694900 -409.67151 -409.67151 1.3617385 1.7986924 1.5735572 0.71296583 -409.67151 0 695000 -409.67151 -409.67151 -0.42865319 -0.54436585 -0.079326795 -0.66226693 -409.67151 0 695100 -409.67151 -409.67151 -0.035830018 -0.02287022 -0.16210735 0.077487513 -409.67151 0 695200 -409.67151 -409.67151 -0.017164014 -0.02149715 -0.025184839 -0.0048100528 -409.67151 0 695300 -409.67151 -409.67151 -0.025774559 -0.027167865 -0.024476848 -0.025678963 -409.67151 0 695400 -409.67151 -409.67151 -3.0442599e-07 -3.3845394e-06 -3.869153e-06 6.3404145e-06 -409.67151 0 695500 -409.67151 -409.67151 -2.3272245e-08 -3.2986181e-08 -1.4527014e-08 -2.230354e-08 -409.67151 0 695600 -409.67151 -409.67151 4.1445772e-09 3.9186093e-09 3.0024492e-09 5.512673e-09 -409.67151 0 695663 -409.67151 -409.67151 -3.7236728e-09 -9.1036438e-10 -4.8603071e-09 -5.4003469e-09 -409.67151 0 Loop time of 1.78683 on 1 procs for 1065 steps with 116 atoms 68.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.669365908 -409.671514959 -409.671514959 Force two-norm initial, final = 0.648306 6.4564e-12 Force max component initial, final = 0.610194 4.62958e-12 Final line search alpha, max atom move = 1 4.62958e-12 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6 | 1.6 | 1.6 | 0.0 | 89.54 Neigh | 0.029134 | 0.029134 | 0.029134 | 0.0 | 1.63 Comm | 0.035389 | 0.035389 | 0.035389 | 0.0 | 1.98 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.01 Modify | 0.001188 | 0.001188 | 0.001188 | 0.0 | 0.07 Other | | 0.1209 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19538 ave 19538 max 19538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19538 Ave neighs/atom = 168.431 Neighbor list builds = 55 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 695663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695663 -409.62725 -409.62725 125.27945 -124.64242 -30.546683 531.02745 -409.62725 0 695700 -409.62841 -409.62841 -14.451466 -29.53144 -39.396638 25.57368 -409.62841 0 695800 -409.62847 -409.62847 -2.2710976 -0.981221 -3.9549423 -1.8771295 -409.62847 0 695900 -409.62847 -409.62847 -2.3172498 -2.3934089 -1.3042216 -3.2541189 -409.62847 0 696000 -409.62847 -409.62847 -0.75867661 -1.7415443 -0.047777195 -0.4867083 -409.62847 0 696100 -409.62847 -409.62847 -0.073712957 -0.22076179 -0.40159199 0.40121491 -409.62847 0 696200 -409.62847 -409.62847 -0.13491429 -0.12949684 -0.083630519 -0.19161553 -409.62847 0 696300 -409.62847 -409.62847 -0.1035631 -0.10686278 -0.087686441 -0.11614009 -409.62847 0 696400 -409.62847 -409.62847 -0.032606587 -0.029942641 -0.03291414 -0.034962979 -409.62847 0 696500 -409.62847 -409.62847 -1.0163801e-07 -7.9319066e-07 5.2509111e-07 -3.6814476e-08 -409.62847 0 696600 -409.62847 -409.62847 9.8548018e-08 -3.3887595e-08 1.1943327e-07 2.1009838e-07 -409.62847 0 696641 -409.62847 -409.62847 -2.3996634e-09 -1.2257615e-08 2.5515344e-09 2.5070908e-09 -409.62847 0 Loop time of 1.5472 on 1 procs for 978 steps with 116 atoms 72.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.627249439 -409.628469369 -409.628469369 Force two-norm initial, final = 0.487858 1.89238e-11 Force max component initial, final = 0.455368 1.05136e-11 Final line search alpha, max atom move = 1 1.05136e-11 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3458 | 1.3458 | 1.3458 | 0.0 | 86.98 Neigh | 0.029296 | 0.029296 | 0.029296 | 0.0 | 1.89 Comm | 0.044267 | 0.044267 | 0.044267 | 0.0 | 2.86 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.01 Modify | 0.0011184 | 0.0011184 | 0.0011184 | 0.0 | 0.07 Other | | 0.1265 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19538 ave 19538 max 19538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19538 Ave neighs/atom = 168.431 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 : 696641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696641 -409.5982 -409.5982 80.819428 -86.333867 -35.173241 363.96539 -409.5982 0 696700 -409.59876 -409.59876 -0.55657609 -6.1677577 -4.7773918 9.2754213 -409.59876 0 696800 -409.59877 -409.59877 0.32680851 1.0412639 -2.8930233 2.832185 -409.59877 0 696900 -409.59877 -409.59877 0.63579961 1.2949852 0.073190447 0.5392232 -409.59877 0 697000 -409.59877 -409.59877 -0.0098514302 -0.12067006 0.0062417789 0.084873989 -409.59877 0 697100 -409.59877 -409.59877 0.001632982 0.010123364 -0.011384182 0.0061597639 -409.59877 0 697200 -409.59877 -409.59877 3.4702347e-05 2.1867266e-05 3.3517381e-05 4.8722394e-05 -409.59877 0 697300 -409.59877 -409.59877 2.964838e-08 3.0350923e-07 -1.6451311e-08 -1.9811278e-07 -409.59877 0 697400 -409.59877 -409.59877 -6.0953896e-11 1.8879306e-08 4.6807665e-09 -2.3742935e-08 -409.59877 0 697477 -409.59877 -409.59877 5.6234176e-09 1.1791381e-08 5.2715682e-09 -1.9269685e-10 -409.59877 0 Loop time of 1.45406 on 1 procs for 836 steps with 116 atoms 68.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.598204363 -409.598772071 -409.598772071 Force two-norm initial, final = 0.335219 1.1757e-11 Force max component initial, final = 0.312155 1.01144e-11 Final line search alpha, max atom move = 1 1.01144e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2923 | 1.2923 | 1.2923 | 0.0 | 88.87 Neigh | 0.019195 | 0.019195 | 0.019195 | 0.0 | 1.32 Comm | 0.028249 | 0.028249 | 0.028249 | 0.0 | 1.94 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.0010164 | 0.0010164 | 0.0010164 | 0.0 | 0.07 Other | | 0.1132 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19546 ave 19546 max 19546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19546 Ave neighs/atom = 168.5 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 : 697477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697477 -409.58231 -409.58231 86.560308 32.351139 0.24389414 227.08589 -409.58231 0 697500 -409.58252 -409.58252 12.393767 18.501876 1.2087633 17.470662 -409.58252 0 697600 -409.58254 -409.58254 0.86889142 0.76252145 1.4033102 0.44084265 -409.58254 0 697700 -409.58254 -409.58254 0.69055303 0.43594844 0.96399817 0.67171249 -409.58254 0 697800 -409.58254 -409.58254 0.7072548 -0.33587866 1.5302184 0.92742465 -409.58254 0 697900 -409.58254 -409.58254 -0.11144685 0.13406831 -0.6572371 0.18882824 -409.58254 0 698000 -409.58254 -409.58254 -0.00062320399 -0.004401221 0.0095938413 -0.0070622323 -409.58254 0 698100 -409.58254 -409.58254 -6.4204215e-05 -4.1098349e-05 -0.00036243258 0.00021091829 -409.58254 0 698141 -409.58254 -409.58254 1.2646807e-06 9.5612666e-07 -6.1137447e-06 8.95166e-06 -409.58254 0 Loop time of 1.15402 on 1 procs for 664 steps with 116 atoms 56.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.58231109 -409.582540269 -409.582540269 Force two-norm initial, final = 0.205128 1.20137e-08 Force max component initial, final = 0.194779 7.67821e-09 Final line search alpha, max atom move = 1 7.67821e-09 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98331 | 0.98331 | 0.98331 | 0.0 | 85.21 Neigh | 0.064008 | 0.064008 | 0.064008 | 0.0 | 5.55 Comm | 0.034505 | 0.034505 | 0.034505 | 0.0 | 2.99 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00066829 | 0.00066829 | 0.00066829 | 0.0 | 0.06 Other | | 0.07137 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 30 Dangerous builds = 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 : 698141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698141 -409.58014 -409.58014 19.469324 19.766214 -1.1555255 39.797285 -409.58014 0 698200 -409.58016 -409.58016 3.4056789 4.0223372 2.8536406 3.3410589 -409.58016 0 698300 -409.58016 -409.58016 -1.26848 -1.1567585 0.17731841 -2.8260001 -409.58016 0 698400 -409.58016 -409.58016 0.0085908861 0.048791351 -0.00065974768 -0.022358945 -409.58016 0 698500 -409.58016 -409.58016 -0.0089900512 -0.0014363536 -0.0052887471 -0.020245053 -409.58016 0 698600 -409.58016 -409.58016 2.0542263e-05 2.5655503e-05 2.2167226e-05 1.3804061e-05 -409.58016 0 698700 -409.58016 -409.58016 1.9301167e-07 2.8799098e-07 8.0144391e-08 2.1089963e-07 -409.58016 0 698800 -409.58016 -409.58016 -1.2074932e-08 -2.0884684e-08 1.1683781e-09 -1.6508489e-08 -409.58016 0 698848 -409.58016 -409.58016 1.0856286e-09 1.1804023e-09 -4.2590934e-10 2.5023928e-09 -409.58016 0 Loop time of 0.967993 on 1 procs for 707 steps with 116 atoms 73.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.580136641 -409.580156615 -409.580156615 Force two-norm initial, final = 0.0418086 2.71266e-12 Force max component initial, final = 0.0341386 2.1466e-12 Final line search alpha, max atom move = 1 2.1466e-12 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86555 | 0.86555 | 0.86555 | 0.0 | 89.42 Neigh | 0.0035269 | 0.0035269 | 0.0035269 | 0.0 | 0.36 Comm | 0.035314 | 0.035314 | 0.035314 | 0.0 | 3.65 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00072598 | 0.00072598 | 0.00072598 | 0.0 | 0.07 Other | | 0.06275 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 698848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698848 -409.59075 -409.59075 -74.136434 -55.477327 -4.882101 -162.04988 -409.59075 0 698900 -409.59088 -409.59088 1.128568 0.89526454 1.2968606 1.1935787 -409.59088 0 699000 -409.59088 -409.59088 0.25411418 0.18109731 0.18659305 0.39465216 -409.59088 0 699100 -409.59088 -409.59088 -0.013231489 -0.011614191 -0.015217326 -0.012862952 -409.59088 0 699187 -409.59088 -409.59088 2.7274471e-05 -0.00018217279 3.8144564e-05 0.00022585164 -409.59088 0 Loop time of 0.616885 on 1 procs for 339 steps with 116 atoms 55.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.590754599 -409.590882743 -409.590882743 Force two-norm initial, final = 0.153123 3.82367e-07 Force max component initial, final = 0.139011 1.93738e-07 Final line search alpha, max atom move = 1 1.93738e-07 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51811 | 0.51811 | 0.51811 | 0.0 | 83.99 Neigh | 0.011007 | 0.011007 | 0.011007 | 0.0 | 1.78 Comm | 0.042368 | 0.042368 | 0.042368 | 0.0 | 6.87 Output | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.01 Modify | 0.00032878 | 0.00032878 | 0.00032878 | 0.0 | 0.05 Other | | 0.04502 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 24 Dangerous builds = 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 : 699187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699187 -409.61516 -409.61516 -74.991211 56.259499 18.433888 -299.66702 -409.61516 0 699200 -409.6155 -409.6155 -5.473533 -3.6085299 -14.052036 1.2399669 -409.6155 0 699300 -409.61557 -409.61557 -0.58259107 -2.8053998 3.0367655 -1.9791389 -409.61557 0 699400 -409.61557 -409.61557 0.042121127 0.28085315 -0.1747181 0.020228322 -409.61557 0 699500 -409.61557 -409.61557 -0.21684404 -0.26021471 -0.28940426 -0.10091314 -409.61557 0 699600 -409.61557 -409.61557 -0.0031074565 -0.0053237173 -0.0078132751 0.003814623 -409.61557 0 699700 -409.61557 -409.61557 -2.6910108e-06 -8.6179481e-06 -1.0239878e-05 1.0784794e-05 -409.61557 0 699734 -409.61557 -409.61557 -1.8654426e-06 6.4211038e-05 -2.5780345e-05 -4.4027021e-05 -409.61557 0 Loop time of 0.691557 on 1 procs for 547 steps with 116 atoms 79.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.615164835 -409.6155662 -409.6155662 Force two-norm initial, final = 0.272784 7.17413e-08 Force max component initial, final = 0.257044 5.5071e-08 Final line search alpha, max atom move = 1 5.5071e-08 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59739 | 0.59739 | 0.59739 | 0.0 | 86.38 Neigh | 0.015903 | 0.015903 | 0.015903 | 0.0 | 2.30 Comm | 0.015439 | 0.015439 | 0.015439 | 0.0 | 2.23 Output | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.02 Modify | 0.00053 | 0.00053 | 0.00053 | 0.0 | 0.08 Other | | 0.06219 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19530 ave 19530 max 19530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19530 Ave neighs/atom = 168.362 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 699734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699734 -409.65266 -409.65266 -98.918729 113.02578 35.77154 -445.55351 -409.65266 0 699800 -409.65353 -409.65353 -1.8934256 0.39982592 3.0395777 -9.1196804 -409.65353 0 699900 -409.65355 -409.65355 -0.022760548 -1.6424378 0.45699719 1.117159 -409.65355 0 700000 -409.65355 -409.65355 1.6195585 3.3174103 0.89919215 0.64207305 -409.65355 0 700100 -409.65355 -409.65355 -0.64785881 -0.61334965 -0.74096929 -0.5892575 -409.65355 0 700200 -409.65355 -409.65355 -0.060634985 -0.067659889 -0.051513117 -0.062731949 -409.65355 0 700300 -409.65355 -409.65355 -0.0028142235 -0.0014735998 -0.0022987282 -0.0046703426 -409.65355 0 700400 -409.65355 -409.65355 -0.00010512393 0.0002242573 0.00032063657 -0.00086026567 -409.65355 0 700500 -409.65355 -409.65355 2.1682241e-07 3.1747144e-07 3.4275979e-07 -9.7639852e-09 -409.65355 0 700600 -409.65355 -409.65355 2.1710619e-09 -1.3277539e-09 2.6410622e-08 -1.8569682e-08 -409.65355 0 700635 -409.65355 -409.65355 1.1539719e-09 3.2257895e-09 4.7948602e-10 -2.4335979e-10 -409.65355 0 Loop time of 1.5237 on 1 procs for 901 steps with 116 atoms 59.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.652655442 -409.653554488 -409.653554488 Force two-norm initial, final = 0.411388 9.9083e-12 Force max component initial, final = 0.382145 2.76618e-12 Final line search alpha, max atom move = 1 2.76618e-12 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3584 | 1.3584 | 1.3584 | 0.0 | 89.15 Neigh | 0.027972 | 0.027972 | 0.027972 | 0.0 | 1.84 Comm | 0.026573 | 0.026573 | 0.026573 | 0.0 | 1.74 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.01 Modify | 0.00091362 | 0.00091362 | 0.00091362 | 0.0 | 0.06 Other | | 0.1096 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19530 ave 19530 max 19530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19530 Ave neighs/atom = 168.362 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 : 700635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700635 -409.70254 -409.70254 -170.24824 120.85785 -17.284468 -614.31811 -409.70254 0 700700 -409.70421 -409.70421 -8.6724538 17.52904 -36.560583 -6.9858181 -409.70421 0 700800 -409.70426 -409.70426 0.76349271 4.6215574 -2.3875085 0.056429212 -409.70426 0 700900 -409.70426 -409.70426 0.30236396 0.36661638 -0.036058011 0.57653351 -409.70426 0 701000 -409.70426 -409.70426 0.14691269 -0.21603571 -0.56969963 1.2264734 -409.70426 0 701100 -409.70426 -409.70426 -0.0024573529 0.033410706 -0.043733584 0.0029508191 -409.70426 0 701200 -409.70426 -409.70426 -6.0761034e-05 -0.00016876899 -7.9418755e-06 -5.5722352e-06 -409.70426 0 701300 -409.70426 -409.70426 -6.2751107e-08 -3.3940028e-07 1.020432e-06 -8.6928508e-07 -409.70426 0 701313 -409.70426 -409.70426 3.5325051e-08 -7.6561511e-08 -4.9924686e-07 6.8178353e-07 -409.70426 0 Loop time of 0.696183 on 1 procs for 678 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.702536387 -409.704261544 -409.704261544 Force two-norm initial, final = 0.5595 8.88806e-10 Force max component initial, final = 0.526829 5.84727e-10 Final line search alpha, max atom move = 1 5.84727e-10 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57618 | 0.57618 | 0.57618 | 0.0 | 82.76 Neigh | 0.045743 | 0.045743 | 0.045743 | 0.0 | 6.57 Comm | 0.019601 | 0.019601 | 0.019601 | 0.0 | 2.82 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00059271 | 0.00059271 | 0.00059271 | 0.0 | 0.09 Other | | 0.05394 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 80 Dangerous builds = 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 : 701313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701313 -409.76436 -409.76436 -208.49242 143.87122 -13.9403 -755.40819 -409.76436 0 701400 -409.76698 -409.76698 23.890651 31.614604 27.836695 12.220653 -409.76698 0 701500 -409.767 -409.767 3.0054537 1.1706017 2.8322063 5.0135531 -409.767 0 701600 -409.767 -409.767 0.4092415 0.39151976 0.24885665 0.5873481 -409.767 0 701700 -409.767 -409.767 -0.43475337 0.058288334 -0.5792921 -0.78325636 -409.767 0 701800 -409.767 -409.767 -0.00023831049 -0.0019796374 0.0012362745 2.843137e-05 -409.767 0 701900 -409.767 -409.767 2.6430592e-05 -1.4911499e-05 6.9772819e-05 2.4430456e-05 -409.767 0 702000 -409.767 -409.767 1.4912931e-08 2.080846e-07 -1.8131371e-07 1.7967899e-08 -409.767 0 702100 -409.767 -409.767 -1.9065073e-09 4.0561232e-09 -6.1612206e-08 5.1836561e-08 -409.767 0 702147 -409.767 -409.767 -3.2793664e-09 -2.6076019e-08 9.1505354e-09 7.0873845e-09 -409.767 0 Loop time of 1.29627 on 1 procs for 834 steps with 116 atoms 64.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.764355604 -409.766998103 -409.766998103 Force two-norm initial, final = 0.687322 2.49587e-11 Force max component initial, final = 0.6477 2.23499e-11 Final line search alpha, max atom move = 1 2.23499e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1264 | 1.1264 | 1.1264 | 0.0 | 86.89 Neigh | 0.023099 | 0.023099 | 0.023099 | 0.0 | 1.78 Comm | 0.023165 | 0.023165 | 0.023165 | 0.0 | 1.79 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00080037 | 0.00080037 | 0.00080037 | 0.0 | 0.06 Other | | 0.1227 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 702147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702147 -409.83733 -409.83733 -250.76503 159.35294 -30.317688 -881.33034 -409.83733 0 702200 -409.84096 -409.84096 5.5463229 1.7061552 2.4624577 12.470356 -409.84096 0 702300 -409.84105 -409.84105 0.51519847 8.3187057 -1.0498534 -5.7232568 -409.84105 0 702400 -409.84105 -409.84105 0.65174174 -2.6529436 -0.32390831 4.9320772 -409.84105 0 702500 -409.84105 -409.84105 0.0040258272 0.002497745 0.05654456 -0.046964823 -409.84105 0 702600 -409.84105 -409.84105 -6.2203969e-05 -0.00019275251 -0.00011147739 0.00011761799 -409.84105 0 702700 -409.84105 -409.84105 -8.5948196e-06 -9.9892482e-06 -8.8040991e-06 -6.9911113e-06 -409.84105 0 702800 -409.84105 -409.84105 1.7341661e-10 1.1584174e-08 -1.4143327e-08 3.079403e-09 -409.84105 0 702825 -409.84105 -409.84105 1.2212095e-09 3.6054725e-09 4.2796307e-09 -4.2214745e-09 -409.84105 0 Loop time of 1.4366 on 1 procs for 678 steps with 116 atoms 52.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.837326009 -409.841053288 -409.841053288 Force two-norm initial, final = 0.801323 1.31149e-11 Force max component initial, final = 0.755494 3.66779e-12 Final line search alpha, max atom move = 1 3.66779e-12 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2222 | 1.2222 | 1.2222 | 0.0 | 85.07 Neigh | 0.099017 | 0.099017 | 0.099017 | 0.0 | 6.89 Comm | 0.022255 | 0.022255 | 0.022255 | 0.0 | 1.55 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.01 Modify | 0.0007 | 0.0007 | 0.0007 | 0.0 | 0.05 Other | | 0.09233 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 86 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 702825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702825 -409.92152 -409.92152 -333.98148 139.23054 -42.194563 -1098.9804 -409.92152 0 702900 -409.92675 -409.92675 -19.44219 14.002347 -14.112883 -58.216036 -409.92675 0 703000 -409.92685 -409.92685 -0.2487054 -2.7522312 0.21965515 1.7864599 -409.92685 0 703100 -409.92685 -409.92685 -0.059580109 0.20760869 0.16793733 -0.55428635 -409.92685 0 703200 -409.92685 -409.92685 -0.094285762 -0.055792267 -0.063110809 -0.16395421 -409.92685 0 703300 -409.92685 -409.92685 -0.18190479 -0.15743228 -0.27732424 -0.11095786 -409.92685 0 703400 -409.92685 -409.92685 -0.054873414 -0.095804195 -0.20201743 0.13320139 -409.92685 0 703500 -409.92685 -409.92685 -0.052745494 -0.068416618 -0.063322653 -0.026497212 -409.92685 0 703600 -409.92685 -409.92685 -0.00082177756 -0.011752857 0.00049161694 0.0087959071 -409.92685 0 703700 -409.92685 -409.92685 -0.00024445304 -0.00052535967 -0.00017183633 -3.6163124e-05 -409.92685 0 703800 -409.92685 -409.92685 -1.963843e-05 2.6514306e-05 -3.8789036e-05 -4.6640559e-05 -409.92685 0 703900 -409.92685 -409.92685 3.6081865e-08 3.3394304e-07 -5.7622502e-07 3.5052756e-07 -409.92685 0 704000 -409.92685 -409.92685 -1.0179169e-09 -6.3072542e-10 6.3637096e-10 -3.0593963e-09 -409.92685 0 704055 -409.92685 -409.92685 -6.3966642e-09 -1.3289981e-08 7.6410036e-10 -6.6641121e-09 -409.92685 0 Loop time of 2.38548 on 1 procs for 1230 steps with 116 atoms 55.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.921524835 -409.926848052 -409.926848052 Force two-norm initial, final = 0.986482 1.30447e-11 Force max component initial, final = 0.941803 1.13831e-11 Final line search alpha, max atom move = 1 1.13831e-11 Iterations, force evaluations = 1230 2460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0188 | 2.0188 | 2.0188 | 0.0 | 84.63 Neigh | 0.034484 | 0.034484 | 0.034484 | 0.0 | 1.45 Comm | 0.052802 | 0.052802 | 0.052802 | 0.0 | 2.21 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.01 Modify | 0.0012844 | 0.0012844 | 0.0012844 | 0.0 | 0.05 Other | | 0.2779 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 704055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704055 -410.01727 -410.01727 -372.0678 83.544806 -10.118967 -1189.6292 -410.01727 0 704100 -410.02327 -410.02327 -95.54498 -149.66217 -55.801757 -81.171012 -410.02327 0 704200 -410.02359 -410.02359 0.10013679 1.1725339 -1.0277743 0.15565071 -410.02359 0 704300 -410.0236 -410.0236 -0.99675015 -3.4421575 -1.5300296 1.9819367 -410.0236 0 704400 -410.0236 -410.0236 -0.02678261 -0.15079206 0.070369461 7.4773209e-05 -410.0236 0 704500 -410.0236 -410.0236 -0.0019593199 -0.010281298 -0.004160602 0.0085639407 -410.0236 0 704600 -410.0236 -410.0236 2.9737027e-06 5.8251843e-06 3.4448448e-06 -3.4892108e-07 -410.0236 0 704700 -410.0236 -410.0236 -7.0203583e-11 -1.4675702e-10 7.1514189e-09 -7.2152726e-09 -410.0236 0 704800 -410.0236 -410.0236 -4.6572498e-09 -1.1208039e-08 3.1485912e-09 -5.9123017e-09 -410.0236 0 704900 -410.0236 -410.0236 -8.9410194e-09 -1.1047608e-08 -2.6738956e-09 -1.3101554e-08 -410.0236 0 704922 -410.0236 -410.0236 1.0857699e-09 8.8798653e-10 1.4781484e-09 8.9117496e-10 -410.0236 0 Loop time of 1.93782 on 1 procs for 867 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.01727086 -410.023596541 -410.023596541 Force two-norm initial, final = 1.06272 2.15895e-12 Force max component initial, final = 1.01913 1.26585e-12 Final line search alpha, max atom move = 1 1.26585e-12 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6747 | 1.6747 | 1.6747 | 0.0 | 86.42 Neigh | 0.05301 | 0.05301 | 0.05301 | 0.0 | 2.74 Comm | 0.084701 | 0.084701 | 0.084701 | 0.0 | 4.37 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.0009594 | 0.0009594 | 0.0009594 | 0.0 | 0.05 Other | | 0.1242 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 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 : 704922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704922 -410.11985 -410.11985 -311.22986 148.00694 33.884389 -1115.5809 -410.11985 0 705000 -410.12593 -410.12593 -11.486502 -9.807085 -18.919296 -5.7331262 -410.12593 0 705100 -410.12596 -410.12596 2.4183721 -1.6296012 5.9357871 2.9489304 -410.12596 0 705200 -410.12596 -410.12596 1.7946596 3.2542067 1.1530439 0.97672809 -410.12596 0 705300 -410.12596 -410.12596 -0.30552894 0.61058392 -0.25393263 -1.2732381 -410.12596 0 705400 -410.12596 -410.12596 -0.053774929 -0.079404017 -0.040192491 -0.04172828 -410.12596 0 705500 -410.12596 -410.12596 -0.021276101 -0.03737399 0.017920527 -0.044374839 -410.12596 0 705600 -410.12596 -410.12596 -0.0010548606 -0.0014250548 1.0372178e-06 -0.0017405642 -410.12596 0 705700 -410.12596 -410.12596 9.8923416e-07 6.2922807e-06 -4.5394883e-06 1.2149101e-06 -410.12596 0 705764 -410.12596 -410.12596 6.0145181e-09 1.8880092e-08 -5.9048076e-09 5.0682701e-09 -410.12596 0 Loop time of 1.68962 on 1 procs for 842 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.119854613 -410.125962094 -410.125962094 Force two-norm initial, final = 1.00825 2.0444e-11 Force max component initial, final = 0.955342 1.61595e-11 Final line search alpha, max atom move = 1 1.61595e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4181 | 1.4181 | 1.4181 | 0.0 | 83.93 Neigh | 0.039701 | 0.039701 | 0.039701 | 0.0 | 2.35 Comm | 0.055883 | 0.055883 | 0.055883 | 0.0 | 3.31 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.01 Modify | 0.00083017 | 0.00083017 | 0.00083017 | 0.0 | 0.05 Other | | 0.175 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 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 : 705764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705764 -410.22253 -410.22253 -274.38945 136.48544 67.841086 -1027.4949 -410.22253 0 705800 -410.22816 -410.22816 -9.7590015 -11.093281 -15.307244 -2.8764792 -410.22816 0 705900 -410.2285 -410.2285 -11.316917 0.10153405 -19.725555 -14.326729 -410.2285 0 706000 -410.2285 -410.2285 -0.23088996 -1.0364753 1.1205683 -0.77676284 -410.2285 0 706100 -410.2285 -410.2285 -0.0040824064 0.010503982 -0.011804038 -0.010947164 -410.2285 0 706200 -410.2285 -410.2285 0.00010775732 -9.418842e-06 0.00027058109 6.2109716e-05 -410.2285 0 706300 -410.2285 -410.2285 2.3784973e-05 7.4677421e-06 5.5185762e-05 8.701414e-06 -410.2285 0 706400 -410.2285 -410.2285 9.0966385e-07 7.8706681e-07 2.9372508e-07 1.6481997e-06 -410.2285 0 706500 -410.2285 -410.2285 3.3154147e-08 2.5449963e-08 6.4209191e-08 9.8032875e-09 -410.2285 0 706599 -410.2285 -410.2285 2.2617513e-09 1.3426407e-09 8.7437621e-10 4.568237e-09 -410.2285 0 Loop time of 1.57634 on 1 procs for 835 steps with 116 atoms 55.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.222531108 -410.228501851 -410.228501851 Force two-norm initial, final = 0.935151 4.82097e-12 Force max component initial, final = 0.879638 3.91181e-12 Final line search alpha, max atom move = 1 3.91181e-12 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3161 | 1.3161 | 1.3161 | 0.0 | 83.49 Neigh | 0.092999 | 0.092999 | 0.092999 | 0.0 | 5.90 Comm | 0.025848 | 0.025848 | 0.025848 | 0.0 | 1.64 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.01 Modify | 0.00086808 | 0.00086808 | 0.00086808 | 0.0 | 0.06 Other | | 0.1404 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 102 Dangerous builds = 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 : 706599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706599 -410.32122 -410.32122 -290.91682 23.429921 64.906114 -961.0865 -410.32122 0 706600 -410.32144 -410.32144 292.72292 371.9815 380.91404 125.27322 -410.32144 0 706700 -410.32638 -410.32638 19.800207 6.2996258 21.028257 32.072739 -410.32638 0 706800 -410.3264 -410.3264 1.6169127 1.6262411 2.2364405 0.98805635 -410.3264 0 706900 -410.3264 -410.3264 -0.3356929 -0.2547303 -0.24049134 -0.51185706 -410.3264 0 707000 -410.3264 -410.3264 -0.0031092313 -0.0024492035 -0.0042280189 -0.0026504716 -410.3264 0 707100 -410.3264 -410.3264 -6.9723879e-06 -2.8215106e-05 -8.0923036e-05 8.8220979e-05 -410.3264 0 707200 -410.3264 -410.3264 1.0214578e-05 1.0746958e-05 1.4217151e-05 5.679624e-06 -410.3264 0 707300 -410.3264 -410.3264 2.961071e-07 4.1095899e-07 2.0370826e-07 2.7365406e-07 -410.3264 0 707400 -410.3264 -410.3264 -3.9248106e-09 -8.6665876e-09 -2.8038703e-09 -3.0397384e-10 -410.3264 0 707500 -410.3264 -410.3264 -5.7520861e-09 -2.9814739e-09 -8.870335e-09 -5.4044493e-09 -410.3264 0 707525 -410.3264 -410.3264 -3.2527884e-09 -8.7895822e-09 -8.2196408e-10 -1.4681898e-10 -410.3264 0 Loop time of 0.987403 on 1 procs for 926 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.321219975 -410.326399512 -410.326399512 Force two-norm initial, final = 0.870631 7.58793e-12 Force max component initial, final = 0.822546 7.51927e-12 Final line search alpha, max atom move = 1 7.51927e-12 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83501 | 0.83501 | 0.83501 | 0.0 | 84.57 Neigh | 0.030845 | 0.030845 | 0.030845 | 0.0 | 3.12 Comm | 0.041642 | 0.041642 | 0.041642 | 0.0 | 4.22 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.02 Modify | 0.00084972 | 0.00084972 | 0.00084972 | 0.0 | 0.09 Other | | 0.07888 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19499 ave 19499 max 19499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19499 Ave neighs/atom = 168.095 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 : 707525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707525 -410.4091 -410.4091 -203.21148 16.783252 150.9613 -777.37898 -410.4091 0 707600 -410.41288 -410.41288 23.47769 15.842236 20.595622 33.995213 -410.41288 0 707700 -410.41291 -410.41291 -2.9175015 -4.8238314 -3.6104337 -0.31823952 -410.41291 0 707800 -410.41291 -410.41291 -0.50467788 -0.19864069 -0.60256075 -0.7128322 -410.41291 0 707900 -410.41291 -410.41291 -0.10915735 -0.063492613 -0.047945427 -0.21603402 -410.41291 0 708000 -410.41291 -410.41291 0.0060814463 0.0086038737 0.0041739579 0.0054665072 -410.41291 0 708100 -410.41291 -410.41291 -8.4630858e-05 -0.00018540202 0.00094632102 -0.0010148116 -410.41291 0 708200 -410.41291 -410.41291 -0.00017628491 -0.00023434954 7.557789e-05 -0.0003700831 -410.41291 0 708300 -410.41291 -410.41291 3.0687065e-08 -1.7505351e-08 3.9949358e-07 -2.8992703e-07 -410.41291 0 708400 -410.41291 -410.41291 -8.1549895e-09 4.1345937e-09 -4.9982826e-09 -2.360128e-08 -410.41291 0 708500 -410.41291 -410.41291 3.436005e-09 -3.1099815e-09 5.2687919e-09 8.1492047e-09 -410.41291 0 708600 -410.41291 -410.41291 2.6953733e-10 1.549335e-09 3.6578098e-09 -4.3985328e-09 -410.41291 0 708646 -410.41291 -410.41291 2.9246595e-09 3.0441488e-09 1.8210368e-09 3.9087928e-09 -410.41291 0 Loop time of 1.76764 on 1 procs for 1121 steps with 116 atoms 62.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.409098844 -410.41291423 -410.41291423 Force two-norm initial, final = 0.717573 4.64812e-12 Force max component initial, final = 0.665144 3.34523e-12 Final line search alpha, max atom move = 1 3.34523e-12 Iterations, force evaluations = 1121 2242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5488 | 1.5488 | 1.5488 | 0.0 | 87.62 Neigh | 0.037612 | 0.037612 | 0.037612 | 0.0 | 2.13 Comm | 0.030445 | 0.030445 | 0.030445 | 0.0 | 1.72 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.0010343 | 0.0010343 | 0.0010343 | 0.0 | 0.06 Other | | 0.1495 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 48 Dangerous builds = 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 : 708646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708646 -410.4787 -410.4787 -153.62382 -69.598277 199.36712 -590.6403 -410.4787 0 708700 -410.48081 -410.48081 -4.0896348 12.643464 -8.6967566 -16.215612 -410.48081 0 708800 -410.48088 -410.48088 1.2995045 1.2637438 0.80891212 1.8258576 -410.48088 0 708900 -410.48088 -410.48088 -0.054150066 -0.12181871 -0.0068816858 -0.033749801 -410.48088 0 708997 -410.48088 -410.48088 -0.047575909 -0.0091976879 -0.089675071 -0.043854966 -410.48088 0 Loop time of 0.473607 on 1 procs for 351 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.478702112 -410.480881885 -410.480881885 Force two-norm initial, final = 0.567476 8.64665e-05 Force max component initial, final = 0.505259 7.66901e-05 Final line search alpha, max atom move = 1 7.66901e-05 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36367 | 0.36367 | 0.36367 | 0.0 | 76.79 Neigh | 0.02501 | 0.02501 | 0.02501 | 0.0 | 5.28 Comm | 0.0266 | 0.0266 | 0.0266 | 0.0 | 5.62 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.01 Modify | 0.00032187 | 0.00032187 | 0.00032187 | 0.0 | 0.07 Other | | 0.05796 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 55 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 : 708997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708997 -410.52422 -410.52422 -131.15722 -195.66377 250.52068 -448.32857 -410.52422 0 709000 -410.52438 -410.52438 56.255818 323.62489 -216.25824 61.4008 -410.52438 0 709100 -410.52532 -410.52532 -1.7235127 -2.1151224 -1.8998865 -1.1555292 -410.52532 0 709200 -410.52532 -410.52532 0.44587217 -0.65460961 0.82015697 1.1720692 -410.52532 0 709300 -410.52532 -410.52532 0.011395192 -0.25945327 -0.25405511 0.54769396 -410.52532 0 709400 -410.52532 -410.52532 -0.75713057 -0.42166395 -1.2929024 -0.55682534 -410.52532 0 709500 -410.52532 -410.52532 -0.0071972395 -0.015691554 0.019417544 -0.025317709 -410.52532 0 709600 -410.52532 -410.52532 -0.02477106 -0.038622504 -0.0094622035 -0.026228473 -410.52532 0 709673 -410.52532 -410.52532 0.0042052836 0.0007027484 0.0075896685 0.004323434 -410.52532 0 Loop time of 1.1693 on 1 procs for 676 steps with 116 atoms 57.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.524222247 -410.52531743 -410.52531743 Force two-norm initial, final = 0.486441 7.82094e-06 Force max component initial, final = 0.38347 6.48956e-06 Final line search alpha, max atom move = 1 6.48956e-06 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98886 | 0.98886 | 0.98886 | 0.0 | 84.57 Neigh | 0.022746 | 0.022746 | 0.022746 | 0.0 | 1.95 Comm | 0.018749 | 0.018749 | 0.018749 | 0.0 | 1.60 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.012883 | 0.012883 | 0.012883 | 0.0 | 1.10 Other | | 0.1259 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 52 Dangerous builds = 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 : 709673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709673 -410.54403 -410.54403 -57.544197 -275.16494 292.56853 -190.03619 -410.54403 0 709700 -410.54429 -410.54429 -36.264254 -39.44173 -19.38456 -49.966471 -410.54429 0 709800 -410.54431 -410.54431 2.2242613 2.2033694 0.46753452 4.0018798 -410.54431 0 709900 -410.54431 -410.54431 -0.092843573 -0.10636469 0.055363273 -0.2275293 -410.54431 0 710000 -410.54431 -410.54431 0.00083670968 0.0015378729 -0.00070842477 0.0016806809 -410.54431 0 710089 -410.54431 -410.54431 8.9496215e-05 -0.0002258058 -0.00027254622 0.00076684066 -410.54431 0 Loop time of 0.558063 on 1 procs for 416 steps with 116 atoms 73.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.544030334 -410.544306896 -410.544306896 Force two-norm initial, final = 0.384321 7.23412e-07 Force max component initial, final = 0.250218 6.55871e-07 Final line search alpha, max atom move = 1 6.55871e-07 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4867 | 0.4867 | 0.4867 | 0.0 | 87.21 Neigh | 0.024958 | 0.024958 | 0.024958 | 0.0 | 4.47 Comm | 0.011468 | 0.011468 | 0.011468 | 0.0 | 2.05 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00038648 | 0.00038648 | 0.00038648 | 0.0 | 0.07 Other | | 0.03447 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 710089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710089 -410.53954 -410.53954 13.28095 -335.46606 320.77688 54.532029 -410.53954 0 710100 -410.53964 -410.53964 -34.994281 -50.347292 -25.638487 -28.997064 -410.53964 0 710200 -410.53965 -410.53965 -0.60939459 -0.28492522 -0.36642402 -1.1768345 -410.53965 0 710300 -410.53965 -410.53965 -0.065796456 -0.071279293 -0.059554794 -0.06655528 -410.53965 0 710400 -410.53965 -410.53965 -0.088446817 -0.052547279 -0.13989235 -0.072900819 -410.53965 0 710486 -410.53965 -410.53965 2.6897507e-05 -0.00047259944 -0.00034062336 0.00089391532 -410.53965 0 Loop time of 0.501628 on 1 procs for 397 steps with 116 atoms 75.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.539538439 -410.539650446 -410.539650446 Force two-norm initial, final = 0.400318 9.18953e-07 Force max component initial, final = 0.286893 7.64467e-07 Final line search alpha, max atom move = 1 7.64467e-07 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44155 | 0.44155 | 0.44155 | 0.0 | 88.02 Neigh | 0.0015068 | 0.0015068 | 0.0015068 | 0.0 | 0.30 Comm | 0.0099955 | 0.0099955 | 0.0099955 | 0.0 | 1.99 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00035596 | 0.00035596 | 0.00035596 | 0.0 | 0.07 Other | | 0.04814 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 4 Dangerous builds = 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 : 710486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710486 -410.51573 -410.51573 68.538715 -366.88531 327.45768 245.04378 -410.51573 0 710500 -410.51609 -410.51609 -0.62188281 -35.64172 14.277065 19.499007 -410.51609 0 710600 -410.51614 -410.51614 -0.32064703 1.0675834 -4.2143816 2.1848571 -410.51614 0 710700 -410.51614 -410.51614 -0.1126028 -0.3494068 0.52411128 -0.51251287 -410.51614 0 710800 -410.51614 -410.51614 0.54343865 0.86945884 0.37003062 0.39082648 -410.51614 0 710900 -410.51614 -410.51614 0.017260996 0.018365635 0.015877602 0.01753975 -410.51614 0 711000 -410.51614 -410.51614 0.00073827955 -0.0025360896 0.00092525843 0.0038256698 -410.51614 0 711100 -410.51614 -410.51614 0.00048956571 0.00048019472 -1.1497661e-05 0.0010000001 -410.51614 0 711200 -410.51614 -410.51614 1.491724e-07 1.6889148e-05 -3.3565843e-05 1.7124213e-05 -410.51614 0 711251 -410.51614 -410.51614 -1.8300725e-06 -4.0200945e-06 8.0358662e-07 -2.2737096e-06 -410.51614 0 Loop time of 1.69655 on 1 procs for 765 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.515734343 -410.516137806 -410.516137806 Force two-norm initial, final = 0.475086 4.03593e-09 Force max component initial, final = 0.313766 3.43935e-09 Final line search alpha, max atom move = 1 3.43935e-09 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4065 | 1.4065 | 1.4065 | 0.0 | 82.91 Neigh | 0.042532 | 0.042532 | 0.042532 | 0.0 | 2.51 Comm | 0.054682 | 0.054682 | 0.054682 | 0.0 | 3.22 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.01 Modify | 0.00081944 | 0.00081944 | 0.00081944 | 0.0 | 0.05 Other | | 0.1918 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 711251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711251 -410.47926 -410.47926 106.34525 -371.73569 316.65483 374.11661 -410.47926 0 711300 -410.48004 -410.48004 76.5424 85.879459 92.284083 51.463657 -410.48004 0 711400 -410.48006 -410.48006 -1.3191683 -1.8128375 -1.4735411 -0.67112614 -410.48006 0 711500 -410.48006 -410.48006 -0.011069787 0.022995072 0.061941313 -0.11814575 -410.48006 0 711600 -410.48006 -410.48006 8.4381089e-05 -0.0015743818 4.8802083e-05 0.001778723 -410.48006 0 711700 -410.48006 -410.48006 2.497859e-07 2.7346884e-07 2.9215351e-07 1.8373534e-07 -410.48006 0 711800 -410.48006 -410.48006 -3.3326758e-09 -4.313721e-09 3.2319053e-09 -8.9162116e-09 -410.48006 0 711810 -410.48006 -410.48006 -1.7820249e-09 3.2342417e-10 -4.573758e-09 -1.0957409e-09 -410.48006 0 Loop time of 1.26411 on 1 procs for 559 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.479258992 -410.480064121 -410.480064121 Force two-norm initial, final = 0.536667 4.56444e-12 Force max component initial, final = 0.319967 3.91122e-12 Final line search alpha, max atom move = 1 3.91122e-12 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0427 | 1.0427 | 1.0427 | 0.0 | 82.48 Neigh | 0.056823 | 0.056823 | 0.056823 | 0.0 | 4.50 Comm | 0.018595 | 0.018595 | 0.018595 | 0.0 | 1.47 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.01 Modify | 0.012888 | 0.012888 | 0.012888 | 0.0 | 1.02 Other | | 0.133 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 711810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711810 -410.4369 -410.4369 101.39898 -353.90849 274.67143 383.43401 -410.4369 0 711900 -410.43784 -410.43784 1.0864073 -4.9424751 13.932962 -5.7312655 -410.43784 0 712000 -410.43785 -410.43785 -1.8531764 -3.5650465 -0.70957743 -1.2849053 -410.43785 0 712100 -410.43785 -410.43785 -0.10436695 -0.11588347 -0.2239311 0.02671373 -410.43785 0 712200 -410.43785 -410.43785 0.029500559 0.13880974 -0.1435923 0.093284238 -410.43785 0 712300 -410.43785 -410.43785 9.8928526e-05 0.0002304321 0.00044375137 -0.00037739789 -410.43785 0 712400 -410.43785 -410.43785 -3.970944e-06 -2.0577296e-06 6.3609305e-07 -1.0491195e-05 -410.43785 0 712500 -410.43785 -410.43785 -6.0648395e-09 -1.1473061e-08 7.2780272e-09 -1.3999484e-08 -410.43785 0 712589 -410.43785 -410.43785 2.5751558e-09 1.043819e-09 4.8900502e-09 1.7915982e-09 -410.43785 0 Loop time of 1.57744 on 1 procs for 779 steps with 116 atoms 53.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.436904513 -410.437847942 -410.437847942 Force two-norm initial, final = 0.518386 8.57264e-12 Force max component initial, final = 0.327963 4.18223e-12 Final line search alpha, max atom move = 1 4.18223e-12 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.329 | 1.329 | 1.329 | 0.0 | 84.25 Neigh | 0.052621 | 0.052621 | 0.052621 | 0.0 | 3.34 Comm | 0.067305 | 0.067305 | 0.067305 | 0.0 | 4.27 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.01 Modify | 0.00081611 | 0.00081611 | 0.00081611 | 0.0 | 0.05 Other | | 0.1275 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 712589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712589 -410.39439 -410.39439 85.564456 -310.20324 221.6976 345.199 -410.39439 0 712600 -410.39512 -410.39512 -49.030668 -34.416962 -68.107168 -44.567874 -410.39512 0 712700 -410.39525 -410.39525 -4.8428176 -9.4903493 -0.88419463 -4.1539089 -410.39525 0 712800 -410.39525 -410.39525 1.0472375 -0.00586958 -1.5961999 4.743782 -410.39525 0 712900 -410.39525 -410.39525 -0.04957667 -0.041134502 -0.28065163 0.17305612 -410.39525 0 713000 -410.39525 -410.39525 -0.0011659981 0.00022304981 -0.0037204072 -6.3708139e-07 -410.39525 0 713100 -410.39525 -410.39525 -0.0013936696 -4.2313468e-05 -0.0010322517 -0.0031064437 -410.39525 0 713165 -410.39525 -410.39525 9.1134795e-05 0.00014709644 8.0143837e-06 0.00011829356 -410.39525 0 Loop time of 0.547619 on 1 procs for 576 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 = -410.394391249 -410.395251147 -410.395251147 Force two-norm initial, final = 0.455535 1.62154e-07 Force max component initial, final = 0.295286 1.25869e-07 Final line search alpha, max atom move = 1 1.25869e-07 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46648 | 0.46648 | 0.46648 | 0.0 | 85.18 Neigh | 0.021051 | 0.021051 | 0.021051 | 0.0 | 3.84 Comm | 0.015596 | 0.015596 | 0.015596 | 0.0 | 2.85 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00050545 | 0.00050545 | 0.00050545 | 0.0 | 0.09 Other | | 0.04387 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 48 Dangerous builds = 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 : 713165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713165 -410.35609 -410.35609 78.488787 -251.88643 176.45895 310.89384 -410.35609 0 713200 -410.35675 -410.35675 -11.372228 4.4767052 -32.86326 -5.7301306 -410.35675 0 713300 -410.35678 -410.35678 1.8454608 2.3743534 -0.020984955 3.1830141 -410.35678 0 713400 -410.35678 -410.35678 -0.024878899 -0.055956955 -0.028971639 0.010291897 -410.35678 0 713500 -410.35678 -410.35678 0.020673809 0.029048888 0.021188405 0.011784134 -410.35678 0 713549 -410.35678 -410.35678 0.0034861597 0.003486882 0.0032918172 0.0036797799 -410.35678 0 Loop time of 0.360035 on 1 procs for 384 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.356093652 -410.356777723 -410.356777723 Force two-norm initial, final = 0.388701 5.82783e-06 Force max component initial, final = 0.265963 3.1477e-06 Final line search alpha, max atom move = 1 3.1477e-06 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30327 | 0.30327 | 0.30327 | 0.0 | 84.23 Neigh | 0.017492 | 0.017492 | 0.017492 | 0.0 | 4.86 Comm | 0.010277 | 0.010277 | 0.010277 | 0.0 | 2.85 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00030565 | 0.00030565 | 0.00030565 | 0.0 | 0.08 Other | | 0.02862 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19507 ave 19507 max 19507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19507 Ave neighs/atom = 168.164 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 : 713549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713549 -410.3258 -410.3258 113.07191 -104.31551 148.31489 295.21633 -410.3258 0 713600 -410.32627 -410.32627 -2.9238192 8.3492075 -6.4060907 -10.714574 -410.32627 0 713700 -410.32628 -410.32628 -1.0047255 -0.87411993 -2.5250603 0.38500381 -410.32628 0 713800 -410.32629 -410.32629 -0.98211091 -1.5113868 -0.83089583 -0.60405008 -410.32629 0 713900 -410.32629 -410.32629 -0.73514252 -0.84540128 -0.57421454 -0.78581175 -410.32629 0 714000 -410.32629 -410.32629 -0.0031666695 -0.0021720525 -0.0029761377 -0.0043518184 -410.32629 0 714041 -410.32629 -410.32629 0.025067254 0.010651757 0.030774333 0.033775672 -410.32629 0 Loop time of 0.819179 on 1 procs for 492 steps with 116 atoms 61.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.325797581 -410.326285517 -410.326285517 Force two-norm initial, final = 0.309992 4.01825e-05 Force max component initial, final = 0.252572 2.88957e-05 Final line search alpha, max atom move = 1 2.88957e-05 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69963 | 0.69963 | 0.69963 | 0.0 | 85.41 Neigh | 0.017362 | 0.017362 | 0.017362 | 0.0 | 2.12 Comm | 0.014737 | 0.014737 | 0.014737 | 0.0 | 1.80 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.01 Modify | 0.0005002 | 0.0005002 | 0.0005002 | 0.0 | 0.06 Other | | 0.08685 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 714041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714041 -410.3059 -410.3059 93.510412 -62.029955 103.51293 239.04826 -410.3059 0 714100 -410.30616 -410.30616 -7.3999088 -9.5918132 -4.1525664 -8.4553467 -410.30616 0 714200 -410.30617 -410.30617 -0.10084097 0.11302468 -0.13918021 -0.27636737 -410.30617 0 714300 -410.30617 -410.30617 -0.56355757 -1.0522516 -0.34078324 -0.29763788 -410.30617 0 714400 -410.30617 -410.30617 0.042972677 0.58729646 -0.51177692 0.053398497 -410.30617 0 714500 -410.30617 -410.30617 0.0082640578 -0.0023101562 0.012562581 0.014539749 -410.30617 0 714546 -410.30617 -410.30617 0.0011228271 0.0011518228 0.00087857471 0.0013380839 -410.30617 0 Loop time of 1.06079 on 1 procs for 505 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.305903708 -410.306168257 -410.306168257 Force two-norm initial, final = 0.237568 1.7133e-06 Force max component initial, final = 0.204536 1.14487e-06 Final line search alpha, max atom move = 1 1.14487e-06 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95427 | 0.95427 | 0.95427 | 0.0 | 89.96 Neigh | 0.014895 | 0.014895 | 0.014895 | 0.0 | 1.40 Comm | 0.01537 | 0.01537 | 0.01537 | 0.0 | 1.45 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00052166 | 0.00052166 | 0.00052166 | 0.0 | 0.05 Other | | 0.07562 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 28 Dangerous builds = 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 : 714546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714546 -410.29742 -410.29742 49.845513 0.17019046 42.040875 107.32547 -410.29742 0 714600 -410.29748 -410.29748 4.1936209 0.9798445 2.6773738 8.9236443 -410.29748 0 714700 -410.29749 -410.29749 0.15632126 0.36783593 0.46618405 -0.36505619 -410.29749 0 714800 -410.29749 -410.29749 0.027907062 0.21068737 0.022951443 -0.14991763 -410.29749 0 714900 -410.29749 -410.29749 0.0038031316 0.013748644 0.013540558 -0.015879807 -410.29749 0 715000 -410.29749 -410.29749 0.028818964 -0.11076996 0.018695335 0.17853152 -410.29749 0 715100 -410.29749 -410.29749 0.00090378057 0.0037286414 0.0018429452 -0.0028602449 -410.29749 0 715200 -410.29749 -410.29749 0.00033728756 0.00024678481 0.00034541622 0.00041966166 -410.29749 0 715219 -410.29749 -410.29749 -2.5675332e-05 -2.0178949e-05 -5.7745041e-05 8.9799439e-07 -410.29749 0 Loop time of 0.968048 on 1 procs for 673 steps with 116 atoms 65.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.297424236 -410.297485934 -410.297485934 Force two-norm initial, final = 0.103262 6.95727e-08 Force max component initial, final = 0.0918373 4.94137e-08 Final line search alpha, max atom move = 1 4.94137e-08 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8762 | 0.8762 | 0.8762 | 0.0 | 90.51 Neigh | 0.0057983 | 0.0057983 | 0.0057983 | 0.0 | 0.60 Comm | 0.017312 | 0.017312 | 0.017312 | 0.0 | 1.79 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00063419 | 0.00063419 | 0.00063419 | 0.0 | 0.07 Other | | 0.06796 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 14 Dangerous builds = 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 : 715219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715219 -410.2996 -410.2996 -20.715775 -7.5259557 -18.643957 -35.977411 -410.2996 0 715300 -410.29962 -410.29962 0.15083044 0.50721418 -0.47375346 0.41903062 -410.29962 0 715400 -410.29962 -410.29962 -0.025449351 0.11897508 -0.11473619 -0.080586938 -410.29962 0 715500 -410.29962 -410.29962 -0.0018744691 0.016975089 -0.029030894 0.0064323976 -410.29962 0 715600 -410.29962 -410.29962 0.00086853851 0.0011823391 0.0010456181 0.00037765837 -410.29962 0 715700 -410.29962 -410.29962 -2.5095865e-06 -4.9989794e-06 -1.1804478e-06 -1.3493323e-06 -410.29962 0 715800 -410.29962 -410.29962 -1.2095962e-06 4.7969579e-07 -1.2385252e-06 -2.8699594e-06 -410.29962 0 715882 -410.29962 -410.29962 -1.9996131e-06 1.2036632e-06 -4.954136e-06 -2.2483666e-06 -410.29962 0 Loop time of 0.877931 on 1 procs for 663 steps with 116 atoms 72.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.29960376 -410.299622223 -410.299622223 Force two-norm initial, final = 0.0392525 4.83092e-09 Force max component initial, final = 0.0307867 4.2393e-09 Final line search alpha, max atom move = 1 4.2393e-09 Iterations, force evaluations = 663 1325 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79974 | 0.79974 | 0.79974 | 0.0 | 91.09 Neigh | 0.0050547 | 0.0050547 | 0.0050547 | 0.0 | 0.58 Comm | 0.017221 | 0.017221 | 0.017221 | 0.0 | 1.96 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00060296 | 0.00060296 | 0.00060296 | 0.0 | 0.07 Other | | 0.05521 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 715882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715882 -410.31313 -410.31313 -67.346254 32.339862 -73.580963 -160.79766 -410.31313 0 715900 -410.31326 -410.31326 -12.391677 3.4010931 -28.647343 -11.928782 -410.31326 0 716000 -410.31327 -410.31327 -0.81559939 -1.3731724 -1.0443549 -0.029270811 -410.31327 0 716100 -410.31327 -410.31327 -0.0066156827 -0.086818648 0.022723547 0.044248053 -410.31327 0 716200 -410.31327 -410.31327 -0.011385427 0.038733387 -0.001381688 -0.071507981 -410.31327 0 716300 -410.31327 -410.31327 -0.00061074639 -0.012269321 0.0092073346 0.0012297475 -410.31327 0 716400 -410.31327 -410.31327 -1.1559628e-06 6.6440678e-05 -0.00014334674 7.3438177e-05 -410.31327 0 716452 -410.31327 -410.31327 -3.7272219e-07 -3.4351537e-05 2.8441525e-05 4.7918454e-06 -410.31327 0 Loop time of 1.0727 on 1 procs for 570 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.313131154 -410.313274103 -410.313274103 Force two-norm initial, final = 0.161032 4.01106e-08 Force max component initial, final = 0.137596 2.93924e-08 Final line search alpha, max atom move = 1 2.93924e-08 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92904 | 0.92904 | 0.92904 | 0.0 | 86.61 Neigh | 0.0092578 | 0.0092578 | 0.0092578 | 0.0 | 0.86 Comm | 0.044502 | 0.044502 | 0.044502 | 0.0 | 4.15 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00050282 | 0.00050282 | 0.00050282 | 0.0 | 0.05 Other | | 0.0893 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 716452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716452 -410.33696 -410.33696 -99.422799 100.65947 -132.65299 -266.27488 -410.33696 0 716500 -410.33734 -410.33734 -0.58977197 2.9457888 -0.49176204 -4.2233427 -410.33734 0 716600 -410.33735 -410.33735 0.45972322 0.24074914 0.3276044 0.81081611 -410.33735 0 716700 -410.33735 -410.33735 -0.0045521652 0.0018362583 0.041867278 -0.057360032 -410.33735 0 716800 -410.33735 -410.33735 0.038041696 -0.003966719 0.0047300137 0.11336179 -410.33735 0 716900 -410.33735 -410.33735 -0.00013440768 0.00016230817 -0.00024072716 -0.00032480406 -410.33735 0 717000 -410.33735 -410.33735 -3.1123173e-06 4.5462991e-05 -4.5089142e-06 -5.0291029e-05 -410.33735 0 717010 -410.33735 -410.33735 -2.5806404e-06 -5.2510436e-06 -5.3227973e-06 2.8319196e-06 -410.33735 0 Loop time of 0.954161 on 1 procs for 558 steps with 116 atoms 56.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.336961259 -410.337353766 -410.337353766 Force two-norm initial, final = 0.279777 1.09659e-08 Force max component initial, final = 0.227841 4.55434e-09 Final line search alpha, max atom move = 1 4.55434e-09 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80335 | 0.80335 | 0.80335 | 0.0 | 84.19 Neigh | 0.033912 | 0.033912 | 0.033912 | 0.0 | 3.55 Comm | 0.037067 | 0.037067 | 0.037067 | 0.0 | 3.88 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00051045 | 0.00051045 | 0.00051045 | 0.0 | 0.05 Other | | 0.0792 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 717010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717010 -410.36988 -410.36988 -113.90932 186.36119 -180.96698 -347.12217 -410.36988 0 717100 -410.37054 -410.37054 -5.4818842 -3.3233828 -0.38910416 -12.733166 -410.37054 0 717200 -410.37054 -410.37054 -0.32497225 -0.18282494 -1.2569336 0.46484182 -410.37054 0 717300 -410.37054 -410.37054 -0.014724219 -0.10696115 -0.061942293 0.12473078 -410.37054 0 717400 -410.37054 -410.37054 -0.045976551 -0.034315892 -0.042106924 -0.061506837 -410.37054 0 717420 -410.37054 -410.37054 -0.0026850693 -0.0020988073 -0.0068754268 0.0009190262 -410.37054 0 Loop time of 0.432336 on 1 procs for 410 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.369880588 -410.370540477 -410.370540477 Force two-norm initial, final = 0.384328 7.29335e-06 Force max component initial, final = 0.296994 5.8825e-06 Final line search alpha, max atom move = 1 5.8825e-06 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35583 | 0.35583 | 0.35583 | 0.0 | 82.30 Neigh | 0.016777 | 0.016777 | 0.016777 | 0.0 | 3.88 Comm | 0.026829 | 0.026829 | 0.026829 | 0.0 | 6.21 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00041103 | 0.00041103 | 0.00041103 | 0.0 | 0.10 Other | | 0.0324 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 40 Dangerous builds = 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 : 717420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717420 -410.40793 -410.40793 -114.79248 273.05644 -223.44088 -393.993 -410.40793 0 717500 -410.40879 -410.40879 -11.796372 3.485695 -19.120011 -19.7548 -410.40879 0 717600 -410.40881 -410.40881 -0.10477983 -0.46005856 -0.32334371 0.46906279 -410.40881 0 717700 -410.40881 -410.40881 -0.28147341 0.0067767497 -0.89624955 0.045052577 -410.40881 0 717800 -410.40881 -410.40881 0.18473474 0.88248956 -0.58314132 0.25485597 -410.40881 0 717900 -410.40881 -410.40881 0.038613923 0.042137157 0.026038632 0.04766598 -410.40881 0 718000 -410.40881 -410.40881 -6.3404507e-06 -3.0408571e-05 2.3451055e-05 -1.2063836e-05 -410.40881 0 718047 -410.40881 -410.40881 1.2111738e-05 -1.2447108e-05 2.6832839e-05 2.1949483e-05 -410.40881 0 Loop time of 1.23622 on 1 procs for 627 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.407932945 -410.408809969 -410.408809969 Force two-norm initial, final = 0.466717 3.37705e-08 Force max component initial, final = 0.337065 2.29565e-08 Final line search alpha, max atom move = 1 2.29565e-08 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0529 | 1.0529 | 1.0529 | 0.0 | 85.17 Neigh | 0.050077 | 0.050077 | 0.050077 | 0.0 | 4.05 Comm | 0.018486 | 0.018486 | 0.018486 | 0.0 | 1.50 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00057864 | 0.00057864 | 0.00057864 | 0.0 | 0.05 Other | | 0.1141 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 86 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 718047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718047 -410.44718 -410.44718 -131.76983 307.44897 -264.85091 -437.90753 -410.44718 0 718100 -410.44826 -410.44826 33.715853 74.02087 -15.745049 42.871737 -410.44826 0 718200 -410.44829 -410.44829 2.1188631 4.8406334 -0.40174761 1.9177037 -410.44829 0 718300 -410.44829 -410.44829 2.6718335 -2.5117045 2.3406534 8.1865517 -410.44829 0 718400 -410.44829 -410.44829 2.3363405 -0.81723938 7.0503219 0.77593893 -410.44829 0 718500 -410.44829 -410.44829 0.13144552 0.38951861 0.74963259 -0.74481463 -410.44829 0 718556 -410.44829 -410.44829 -0.10898056 -0.072139008 -0.13708615 -0.11771652 -410.44829 0 Loop time of 0.978918 on 1 procs for 509 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.447178103 -410.448290645 -410.448290645 Force two-norm initial, final = 0.524775 0.000217003 Force max component initial, final = 0.374599 0.00011727 Final line search alpha, max atom move = 1 0.00011727 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83725 | 0.83725 | 0.83725 | 0.0 | 85.53 Neigh | 0.05869 | 0.05869 | 0.05869 | 0.0 | 6.00 Comm | 0.026652 | 0.026652 | 0.026652 | 0.0 | 2.72 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.01 Modify | 0.0005033 | 0.0005033 | 0.0005033 | 0.0 | 0.05 Other | | 0.05572 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 48 Dangerous builds = 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 : 718556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718556 -410.48396 -410.48396 -78.520926 363.09961 -285.57084 -313.09154 -410.48396 0 718600 -410.48474 -410.48474 -19.681391 8.3681697 -55.416046 -11.996298 -410.48474 0 718700 -410.48479 -410.48479 -7.4864314 -6.1758512 -10.364329 -5.9191138 -410.48479 0 718800 -410.48479 -410.48479 1.9219223 2.4263208 2.5625086 0.77693739 -410.48479 0 718900 -410.48479 -410.48479 0.27556135 0.50466363 -0.66819356 0.99021399 -410.48479 0 719000 -410.48479 -410.48479 -0.39470785 -0.40075901 -1.3800708 0.59670629 -410.48479 0 719100 -410.48479 -410.48479 -0.060491949 -0.17485362 -0.25098288 0.24436065 -410.48479 0 719200 -410.48479 -410.48479 -0.16175062 0.18341654 -0.87354422 0.20487581 -410.48479 0 719300 -410.48479 -410.48479 -0.037065212 -0.12977653 -0.036969135 0.05555003 -410.48479 0 719400 -410.48479 -410.48479 -1.6005527e-05 -0.00024160735 3.2901263e-05 0.00016068951 -410.48479 0 719500 -410.48479 -410.48479 -1.5982213e-06 -5.7481695e-05 4.6132932e-05 6.5540994e-06 -410.48479 0 719600 -410.48479 -410.48479 -1.4880747e-07 -3.2196965e-07 -7.2851871e-09 -1.1716759e-07 -410.48479 0 719700 -410.48479 -410.48479 -1.5576405e-08 -1.4044924e-08 -6.411508e-09 -2.6272782e-08 -410.48479 0 719722 -410.48479 -410.48479 -2.0528076e-09 8.1278001e-11 -2.3107122e-09 -3.9289884e-09 -410.48479 0 Loop time of 1.81051 on 1 procs for 1166 steps with 116 atoms 63.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.483960794 -410.484791365 -410.484791365 Force two-norm initial, final = 0.488611 7.80871e-12 Force max component initial, final = 0.310566 3.36091e-12 Final line search alpha, max atom move = 1 3.36091e-12 Iterations, force evaluations = 1166 2332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5586 | 1.5586 | 1.5586 | 0.0 | 86.09 Neigh | 0.021482 | 0.021482 | 0.021482 | 0.0 | 1.19 Comm | 0.076194 | 0.076194 | 0.076194 | 0.0 | 4.21 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.01 Modify | 0.0011222 | 0.0011222 | 0.0011222 | 0.0 | 0.06 Other | | 0.1529 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 50 Dangerous builds = 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 : 719722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719722 -410.51225 -410.51225 -42.073147 378.56626 -301.28272 -203.50299 -410.51225 0 719800 -410.51269 -410.51269 -0.15357702 0.35630454 2.5102651 -3.3273007 -410.51269 0 719900 -410.51269 -410.51269 -1.146357 -0.44417561 -1.5705827 -1.4243126 -410.51269 0 720000 -410.51269 -410.51269 -1.0383612 0.014617304 -1.6365684 -1.4931323 -410.51269 0 720100 -410.51269 -410.51269 -0.68095332 1.4377587 -2.3191705 -1.1614481 -410.51269 0 720200 -410.51269 -410.51269 -0.017629241 -0.049544928 -0.00091298722 -0.0024298094 -410.51269 0 720300 -410.51269 -410.51269 -0.00052337596 -0.00017341363 -0.0039212764 0.0025245621 -410.51269 0 720400 -410.51269 -410.51269 -0.00010226152 -7.1863228e-05 -0.0002006179 -3.4303424e-05 -410.51269 0 720500 -410.51269 -410.51269 7.2228349e-08 -6.445599e-08 1.0155326e-07 1.7958778e-07 -410.51269 0 720600 -410.51269 -410.51269 6.7817347e-10 3.1844156e-10 1.8647294e-09 -1.4865055e-10 -410.51269 0 720649 -410.51269 -410.51269 9.6979587e-09 9.2524343e-09 9.3446616e-09 1.049678e-08 -410.51269 0 Loop time of 1.94889 on 1 procs for 927 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.512253026 -410.512693243 -410.512693243 Force two-norm initial, final = 0.45522 1.45001e-11 Force max component initial, final = 0.323765 8.97799e-12 Final line search alpha, max atom move = 1 8.97799e-12 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7365 | 1.7365 | 1.7365 | 0.0 | 89.10 Neigh | 0.012608 | 0.012608 | 0.012608 | 0.0 | 0.65 Comm | 0.027516 | 0.027516 | 0.027516 | 0.0 | 1.41 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.0010357 | 0.0010357 | 0.0010357 | 0.0 | 0.05 Other | | 0.171 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 720649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720649 -410.52496 -410.52496 -36.097903 341.38357 -318.19064 -131.48664 -410.52496 0 720700 -410.52515 -410.52515 2.8116038 5.6271688 -1.103728 3.9113707 -410.52515 0 720800 -410.52516 -410.52516 0.35846833 2.0240421 -0.86884518 -0.079791965 -410.52516 0 720900 -410.52516 -410.52516 0.043973366 0.19616737 0.020454282 -0.084701552 -410.52516 0 721000 -410.52516 -410.52516 0.11786404 0.18744241 0.0451893 0.12096041 -410.52516 0 721100 -410.52516 -410.52516 -0.006354129 -0.0063334361 0.056936463 -0.069665414 -410.52516 0 721200 -410.52516 -410.52516 -0.0013303334 -0.0013715383 0.001384754 -0.0040042159 -410.52516 0 721300 -410.52516 -410.52516 -5.3724161e-06 -5.4723968e-06 -1.2415486e-06 -9.4033029e-06 -410.52516 0 721353 -410.52516 -410.52516 3.6822129e-08 1.673445e-06 -1.0096865e-06 -5.5329211e-07 -410.52516 0 Loop time of 1.16143 on 1 procs for 704 steps with 116 atoms 63.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.524955453 -410.525157683 -410.525157683 Force two-norm initial, final = 0.416451 1.78141e-09 Force max component initial, final = 0.291951 1.43065e-09 Final line search alpha, max atom move = 1 1.43065e-09 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91356 | 0.91356 | 0.91356 | 0.0 | 78.66 Neigh | 0.022184 | 0.022184 | 0.022184 | 0.0 | 1.91 Comm | 0.064861 | 0.064861 | 0.064861 | 0.0 | 5.58 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.01 Modify | 0.00074673 | 0.00074673 | 0.00074673 | 0.0 | 0.06 Other | | 0.1599 | | | 13.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 721353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721353 -410.51619 -410.51619 -9.1081364 280.17444 -319.07446 11.575606 -410.51619 0 721400 -410.51637 -410.51637 -0.89974323 2.0389804 -3.43774 -1.3004701 -410.51637 0 721500 -410.51638 -410.51638 2.4154268 1.3720279 2.7520076 3.1222449 -410.51638 0 721600 -410.51638 -410.51638 0.31370561 0.83826619 -0.28023256 0.3830832 -410.51638 0 721700 -410.51638 -410.51638 0.050953316 0.034793744 0.040670067 0.077396136 -410.51638 0 721800 -410.51638 -410.51638 -0.00012120329 -3.0316899e-05 -0.00025896315 -7.4329815e-05 -410.51638 0 721900 -410.51638 -410.51638 4.0040159e-08 2.247594e-07 -1.2348565e-07 1.8846728e-08 -410.51638 0 722000 -410.51638 -410.51638 -1.3018514e-08 -2.9079358e-08 1.7556854e-09 -1.173187e-08 -410.51638 0 722080 -410.51638 -410.51638 -1.8327139e-09 2.3035924e-10 -3.0877656e-11 -5.6976234e-09 -410.51638 0 Loop time of 1.20439 on 1 procs for 727 steps with 116 atoms 58.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.516185718 -410.516382171 -410.516382171 Force two-norm initial, final = 0.365121 5.89751e-12 Force max component initial, final = 0.272865 4.87238e-12 Final line search alpha, max atom move = 1 4.87238e-12 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0845 | 1.0845 | 1.0845 | 0.0 | 90.04 Neigh | 0.0075874 | 0.0075874 | 0.0075874 | 0.0 | 0.63 Comm | 0.019516 | 0.019516 | 0.019516 | 0.0 | 1.62 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00069284 | 0.00069284 | 0.00069284 | 0.0 | 0.06 Other | | 0.09199 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 18 Dangerous builds = 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 : 722080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722080 -410.48301 -410.48301 117.79453 243.35249 -272.15552 382.18664 -410.48301 0 722100 -410.48374 -410.48374 -4.9184758 -20.775505 -8.3157281 14.335806 -410.48374 0 722200 -410.48383 -410.48383 -4.7591806 -16.741816 -0.53477383 2.9990478 -410.48383 0 722300 -410.48383 -410.48383 0.34228718 -0.0095920031 0.25849792 0.77795562 -410.48383 0 722400 -410.48383 -410.48383 0.68262328 1.774797 0.6224304 -0.34935758 -410.48383 0 722498 -410.48383 -410.48383 -0.00789142 -0.0085198409 -0.01684146 0.0016870405 -410.48383 0 Loop time of 0.926279 on 1 procs for 418 steps with 116 atoms 53.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.483005622 -410.483826675 -410.483826675 Force two-norm initial, final = 0.464613 3.71197e-05 Force max component initial, final = 0.326838 1.44075e-05 Final line search alpha, max atom move = 1 1.44075e-05 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72823 | 0.72823 | 0.72823 | 0.0 | 78.62 Neigh | 0.073699 | 0.073699 | 0.073699 | 0.0 | 7.96 Comm | 0.014971 | 0.014971 | 0.014971 | 0.0 | 1.62 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.01 Modify | 0.00049686 | 0.00049686 | 0.00049686 | 0.0 | 0.05 Other | | 0.1088 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 52 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 722498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722498 -410.42536 -410.42536 191.92496 157.22335 -230.75596 649.30747 -410.42536 0 722500 -410.42552 -410.42552 11.012512 55.381086 72.18868 -94.532231 -410.42552 0 722600 -410.42741 -410.42741 1.1791268 3.5315944 -0.38646753 0.39225364 -410.42741 0 722700 -410.42742 -410.42742 -0.055699339 0.23133984 0.22328087 -0.62171873 -410.42742 0 722800 -410.42742 -410.42742 0.10165711 0.0040080986 0.11206734 0.18889589 -410.42742 0 722900 -410.42742 -410.42742 0.0075688943 0.012099219 0.002886821 0.0077206429 -410.42742 0 723000 -410.42742 -410.42742 -1.0068625e-06 -1.5743952e-06 -1.9395297e-06 4.9333733e-07 -410.42742 0 723100 -410.42742 -410.42742 -3.1760048e-09 -3.8375013e-09 -2.0052379e-09 -3.6852751e-09 -410.42742 0 723151 -410.42742 -410.42742 7.0270213e-09 3.9861786e-09 5.3021691e-09 1.1792716e-08 -410.42742 0 Loop time of 1.14515 on 1 procs for 653 steps with 116 atoms 67.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.425355333 -410.42741846 -410.42741846 Force two-norm initial, final = 0.630615 1.31033e-11 Force max component initial, final = 0.555332 1.00842e-11 Final line search alpha, max atom move = 1 1.00842e-11 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95462 | 0.95462 | 0.95462 | 0.0 | 83.36 Neigh | 0.02594 | 0.02594 | 0.02594 | 0.0 | 2.27 Comm | 0.038421 | 0.038421 | 0.038421 | 0.0 | 3.36 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.01 Modify | 0.00079465 | 0.00079465 | 0.00079465 | 0.0 | 0.07 Other | | 0.1252 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 49 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 723151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723151 -410.34623 -410.34623 241.04913 50.447636 -182.69187 855.39162 -410.34623 0 723200 -410.34975 -410.34975 54.381085 19.934482 55.040189 88.168585 -410.34975 0 723300 -410.34984 -410.34984 1.1675913 1.5808028 2.4085809 -0.48660983 -410.34984 0 723400 -410.34984 -410.34984 1.2518388 1.4112459 1.4032728 0.94099787 -410.34984 0 723500 -410.34984 -410.34984 -0.0022669443 0.0070491839 0.0018020824 -0.015652099 -410.34984 0 723600 -410.34984 -410.34984 -1.7204029e-05 -3.899085e-05 -5.5595474e-05 4.2974238e-05 -410.34984 0 723700 -410.34984 -410.34984 -9.0805974e-08 3.5878674e-06 -3.6597804e-06 -2.0050486e-07 -410.34984 0 723800 -410.34984 -410.34984 4.2179035e-09 8.5035366e-09 -3.7860066e-09 7.9361805e-09 -410.34984 0 723828 -410.34984 -410.34984 -2.6368372e-09 -4.1202664e-09 -1.2281873e-09 -2.562058e-09 -410.34984 0 Loop time of 1.40548 on 1 procs for 677 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.346234699 -410.349842471 -410.349842471 Force two-norm initial, final = 0.788288 6.56804e-12 Force max component initial, final = 0.731698 3.52542e-12 Final line search alpha, max atom move = 1 3.52542e-12 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1906 | 1.1906 | 1.1906 | 0.0 | 84.71 Neigh | 0.028735 | 0.028735 | 0.028735 | 0.0 | 2.04 Comm | 0.049275 | 0.049275 | 0.049275 | 0.0 | 3.51 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00070357 | 0.00070357 | 0.00070357 | 0.0 | 0.05 Other | | 0.136 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 723828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723828 -410.25195 -410.25195 316.55804 -3.4065475 -110.3125 1063.3932 -410.25195 0 723900 -410.25726 -410.25726 -4.8114485 -11.505958 9.9859951 -12.914383 -410.25726 0 724000 -410.25732 -410.25732 -0.74345972 0.28718184 -1.7330087 -0.78455229 -410.25732 0 724100 -410.25732 -410.25732 -0.56991017 -1.4094643 -0.099192893 -0.20107328 -410.25732 0 724200 -410.25732 -410.25732 1.0728769 1.0912309 1.0079094 1.1194903 -410.25732 0 724300 -410.25732 -410.25732 0.069691352 0.070179979 0.054884708 0.084009369 -410.25732 0 724400 -410.25732 -410.25732 0.0016645311 -0.0035245679 -0.0071443751 0.015662536 -410.25732 0 724500 -410.25732 -410.25732 0.0021969598 0.0010008442 0.0028587692 0.002731266 -410.25732 0 724600 -410.25732 -410.25732 1.358582e-08 -8.6173115e-07 7.4628531e-07 1.562033e-07 -410.25732 0 724639 -410.25732 -410.25732 -8.1449128e-09 -2.9019759e-08 2.5426601e-08 -2.084158e-08 -410.25732 0 Loop time of 1.66785 on 1 procs for 811 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.251950479 -410.257320448 -410.257320448 Force two-norm initial, final = 0.962286 4.14309e-11 Force max component initial, final = 0.909792 2.48383e-11 Final line search alpha, max atom move = 1 2.48383e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4528 | 1.4528 | 1.4528 | 0.0 | 87.10 Neigh | 0.022523 | 0.022523 | 0.022523 | 0.0 | 1.35 Comm | 0.040165 | 0.040165 | 0.040165 | 0.0 | 2.41 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.00082731 | 0.00082731 | 0.00082731 | 0.0 | 0.05 Other | | 0.1514 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 49 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 724639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724639 -410.15123 -410.15123 344.17495 -78.23791 -70.664483 1181.4272 -410.15123 0 724700 -410.15748 -410.15748 -18.088621 60.199664 -82.335033 -32.130496 -410.15748 0 724800 -410.1576 -410.1576 -1.5259135 -0.80487692 -5.0634372 1.2905736 -410.1576 0 724900 -410.1576 -410.1576 0.4619584 0.73901235 0.18616251 0.46070034 -410.1576 0 725000 -410.1576 -410.1576 0.073939884 0.058471954 0.3034194 -0.1400717 -410.1576 0 725100 -410.1576 -410.1576 5.5030307e-05 5.7143336e-05 1.8923948e-05 8.9023635e-05 -410.1576 0 725200 -410.1576 -410.1576 8.5625612e-07 9.827944e-07 7.2727989e-07 8.5869405e-07 -410.1576 0 725300 -410.1576 -410.1576 1.3537485e-09 1.2606339e-08 -2.5461782e-09 -5.9989153e-09 -410.1576 0 725395 -410.1576 -410.1576 3.3582193e-10 -1.134443e-09 -2.3015529e-09 4.4434617e-09 -410.1576 0 Loop time of 1.64027 on 1 procs for 756 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.151233555 -410.157600565 -410.157600565 Force two-norm initial, final = 1.06618 5.19964e-12 Force max component initial, final = 1.01104 3.80173e-12 Final line search alpha, max atom move = 1 3.80173e-12 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3481 | 1.3481 | 1.3481 | 0.0 | 82.19 Neigh | 0.082723 | 0.082723 | 0.082723 | 0.0 | 5.04 Comm | 0.064622 | 0.064622 | 0.064622 | 0.0 | 3.94 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.01 Modify | 0.00084281 | 0.00084281 | 0.00084281 | 0.0 | 0.05 Other | | 0.1438 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 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 : 725395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725395 -410.04949 -410.04949 331.94975 -159.98154 -56.749494 1212.5803 -410.04949 0 725400 -410.05415 -410.05415 -495.91933 -338.76805 -446.95085 -702.03908 -410.05415 0 725500 -410.05637 -410.05637 23.130835 6.6316452 37.469005 25.291855 -410.05637 0 725600 -410.05639 -410.05639 1.3947177 0.42477421 4.1060383 -0.34665947 -410.05639 0 725700 -410.05639 -410.05639 2.0454288 3.039238 1.1624628 1.9345856 -410.05639 0 725800 -410.05639 -410.05639 -0.13977609 0.14168529 -1.3620488 0.80103529 -410.05639 0 725900 -410.05639 -410.05639 -0.03536004 -0.029047715 -0.019034173 -0.057998233 -410.05639 0 726000 -410.05639 -410.05639 -0.00026911737 -0.00020880415 -0.00030983586 -0.00028871209 -410.05639 0 726100 -410.05639 -410.05639 -3.3506313e-08 -2.6478887e-06 2.0767031e-06 4.7066663e-07 -410.05639 0 726200 -410.05639 -410.05639 5.0002736e-08 4.3884119e-08 6.4787767e-08 4.1336322e-08 -410.05639 0 726300 -410.05639 -410.05639 -8.2788665e-09 -1.0271281e-08 -1.082671e-08 -3.7386083e-09 -410.05639 0 726400 -410.05639 -410.05639 -2.2575893e-09 -5.4896242e-09 2.4010952e-09 -3.684239e-09 -410.05639 0 726486 -410.05639 -410.05639 2.1613475e-11 -2.5684969e-10 -5.7475962e-10 8.9644973e-10 -410.05639 0 Loop time of 1.48629 on 1 procs for 1091 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.049485981 -410.056392786 -410.056392786 Force two-norm initial, final = 1.09894 1.57041e-12 Force max component initial, final = 1.038 7.67203e-13 Final line search alpha, max atom move = 1 7.67203e-13 Iterations, force evaluations = 1091 2182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2528 | 1.2528 | 1.2528 | 0.0 | 84.29 Neigh | 0.077617 | 0.077617 | 0.077617 | 0.0 | 5.22 Comm | 0.049876 | 0.049876 | 0.049876 | 0.0 | 3.36 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.02 Modify | 0.001164 | 0.001164 | 0.001164 | 0.0 | 0.08 Other | | 0.1046 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19474 ave 19474 max 19474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19474 Ave neighs/atom = 167.879 Neighbor list builds = 85 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 726486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726486 -409.95268 -409.95268 369.25495 -152.76021 -0.27733076 1260.8024 -409.95268 0 726500 -409.95851 -409.95851 -263.33049 -506.88188 92.779149 -375.88874 -409.95851 0 726600 -409.95953 -409.95953 -5.2070211 1.0944083 -12.056238 -4.6592335 -409.95953 0 726700 -409.95954 -409.95954 0.41030739 2.6136778 -1.4617864 0.079030737 -409.95954 0 726800 -409.95954 -409.95954 0.17880597 -0.44507005 -0.12843845 1.1099264 -409.95954 0 726900 -409.95954 -409.95954 -0.053295595 -0.025218974 -0.16098211 0.026314293 -409.95954 0 726915 -409.95954 -409.95954 0.036852098 0.068070816 0.019913818 0.02257166 -409.95954 0 Loop time of 0.680455 on 1 procs for 429 steps with 116 atoms 67.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.95267914 -409.959537674 -409.959537674 Force two-norm initial, final = 1.13569 6.49957e-05 Force max component initial, final = 1.07963 5.83232e-05 Final line search alpha, max atom move = 1 5.83232e-05 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5239 | 0.5239 | 0.5239 | 0.0 | 76.99 Neigh | 0.042702 | 0.042702 | 0.042702 | 0.0 | 6.28 Comm | 0.013907 | 0.013907 | 0.013907 | 0.0 | 2.04 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00041342 | 0.00041342 | 0.00041342 | 0.0 | 0.06 Other | | 0.0994 | | | 14.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 58 Dangerous builds = 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 : 726915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726915 -409.94434 -409.94434 53.510279 16.926788 -41.791986 185.39603 -409.94434 0 727000 -409.9445 -409.9445 3.2488602 3.3527479 4.0301999 2.3636328 -409.9445 0 727100 -409.9445 -409.9445 -0.13751717 0.13123413 -0.391405 -0.15238064 -409.9445 0 727200 -409.9445 -409.9445 -0.078294867 -0.11528732 -0.072715237 -0.046882045 -409.9445 0 727300 -409.9445 -409.9445 -0.12533417 -0.2103309 -0.13827435 -0.027397244 -409.9445 0 727400 -409.9445 -409.9445 0.0027513046 0.0037284702 0.0019404596 0.0025849839 -409.9445 0 727500 -409.9445 -409.9445 6.8082109e-06 -4.9907092e-05 -1.576304e-05 8.6094764e-05 -409.9445 0 727600 -409.9445 -409.9445 -2.4894108e-07 -9.6527626e-07 -4.5647752e-07 6.7493055e-07 -409.9445 0 727700 -409.9445 -409.9445 -6.0136853e-08 -1.095047e-07 -3.6542307e-08 -3.4363554e-08 -409.9445 0 727782 -409.9445 -409.9445 -1.4363441e-09 -7.0048287e-09 2.1891107e-09 5.0668554e-10 -409.9445 0 Loop time of 1.62133 on 1 procs for 867 steps with 116 atoms 60.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.944343717 -409.944502325 -409.944502325 Force two-norm initial, final = 0.170709 7.30216e-12 Force max component initial, final = 0.158812 6.00072e-12 Final line search alpha, max atom move = 1 6.00072e-12 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3393 | 1.3393 | 1.3393 | 0.0 | 82.61 Neigh | 0.014138 | 0.014138 | 0.014138 | 0.0 | 0.87 Comm | 0.036681 | 0.036681 | 0.036681 | 0.0 | 2.26 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00098538 | 0.00098538 | 0.00098538 | 0.0 | 0.06 Other | | 0.23 | | | 14.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 30 Dangerous builds = 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 : 727782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727782 -409.84975 -409.84975 318.71566 -170.4294 -11.461478 1138.0379 -409.84975 0 727800 -409.85458 -409.85458 5.4846352 -12.0135 -9.7413009 38.208706 -409.85458 0 727900 -409.85527 -409.85527 4.6361957 15.268448 4.007466 -5.3673271 -409.85527 0 728000 -409.85528 -409.85528 0.067511788 -1.0567229 2.6143404 -1.3550821 -409.85528 0 728100 -409.85528 -409.85528 0.66171886 0.44454742 0.71469491 0.82591426 -409.85528 0 728200 -409.85528 -409.85528 -1.0805988 -0.78016786 -0.78201796 -1.6796106 -409.85528 0 728249 -409.85528 -409.85528 -0.0017102477 -0.013975759 0.019790361 -0.010945345 -409.85528 0 Loop time of 1.01167 on 1 procs for 467 steps with 116 atoms 56.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.849749274 -409.855276981 -409.855276981 Force two-norm initial, final = 1.03063 2.32399e-05 Force max component initial, final = 0.97491 1.69583e-05 Final line search alpha, max atom move = 1 1.69583e-05 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80664 | 0.80664 | 0.80664 | 0.0 | 79.73 Neigh | 0.07356 | 0.07356 | 0.07356 | 0.0 | 7.27 Comm | 0.017699 | 0.017699 | 0.017699 | 0.0 | 1.75 Output | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.01 Modify | 0.00052524 | 0.00052524 | 0.00052524 | 0.0 | 0.05 Other | | 0.1131 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 76 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 728249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728249 -409.7714 -409.7714 272.76597 -185.13684 -9.0088252 1012.4436 -409.7714 0 728300 -409.77564 -409.77564 25.295797 86.62433 -15.991556 5.254616 -409.77564 0 728400 -409.77576 -409.77576 1.7485079 1.2057013 3.5339945 0.50582791 -409.77576 0 728500 -409.77576 -409.77576 -0.039246099 -2.3557179 0.76065358 1.477326 -409.77576 0 728600 -409.77576 -409.77576 0.58354759 0.64824784 0.55264628 0.54974865 -409.77576 0 728700 -409.77576 -409.77576 -0.23177144 -0.26112233 -0.096565848 -0.33762613 -409.77576 0 728800 -409.77576 -409.77576 -0.053635744 -0.060505297 0.0077724044 -0.10817434 -409.77576 0 728900 -409.77576 -409.77576 -0.03969385 -0.078103489 0.035251864 -0.076229925 -409.77576 0 729000 -409.77576 -409.77576 -1.6761302e-05 5.2331236e-05 -9.1230736e-05 -1.1384407e-05 -409.77576 0 729100 -409.77576 -409.77576 -7.8829534e-09 4.9246619e-08 -3.824768e-08 -3.4647799e-08 -409.77576 0 729200 -409.77576 -409.77576 4.4224267e-08 4.933815e-08 4.4918797e-08 3.8415855e-08 -409.77576 0 729250 -409.77576 -409.77576 -6.9005151e-10 2.7350197e-10 -6.4831447e-10 -1.695342e-09 -409.77576 0 Loop time of 1.55927 on 1 procs for 1001 steps with 116 atoms 64.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.771399961 -409.775758181 -409.775758181 Force two-norm initial, final = 0.920683 2.54406e-12 Force max component initial, final = 0.867586 1.45259e-12 Final line search alpha, max atom move = 1 1.45259e-12 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3487 | 1.3487 | 1.3487 | 0.0 | 86.50 Neigh | 0.047499 | 0.047499 | 0.047499 | 0.0 | 3.05 Comm | 0.052792 | 0.052792 | 0.052792 | 0.0 | 3.39 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.01 Modify | 0.00094318 | 0.00094318 | 0.00094318 | 0.0 | 0.06 Other | | 0.1091 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 729250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729250 -409.7047 -409.7047 266.23463 -153.77295 62.151478 890.32536 -409.7047 0 729300 -409.70792 -409.70792 14.826096 -5.357658 22.862357 26.973587 -409.70792 0 729400 -409.70806 -409.70806 -4.2109511 -2.9478255 2.496959 -12.181987 -409.70806 0 729500 -409.70806 -409.70806 -0.035234364 0.23610758 -0.095849804 -0.24596087 -409.70806 0 729600 -409.70806 -409.70806 0.0002153853 -0.019941106 0.036607274 -0.016020012 -409.70806 0 729691 -409.70806 -409.70806 0.0013787881 0.0013705478 0.0013062087 0.0014596079 -409.70806 0 Loop time of 0.910098 on 1 procs for 441 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.704700185 -409.708060441 -409.708060441 Force two-norm initial, final = 0.809635 2.05657e-06 Force max component initial, final = 0.763159 1.25104e-06 Final line search alpha, max atom move = 1 1.25104e-06 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75073 | 0.75073 | 0.75073 | 0.0 | 82.49 Neigh | 0.050487 | 0.050487 | 0.050487 | 0.0 | 5.55 Comm | 0.026958 | 0.026958 | 0.026958 | 0.0 | 2.96 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00042558 | 0.00042558 | 0.00042558 | 0.0 | 0.05 Other | | 0.08142 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 71 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 729691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729691 -409.65064 -409.65064 192.68429 -135.64268 1.8734044 711.82214 -409.65064 0 729700 -409.65224 -409.65224 -177.28039 -350.86803 143.38338 -324.35653 -409.65224 0 729800 -409.65278 -409.65278 8.8605844 5.6744881 8.8448755 12.062389 -409.65278 0 729900 -409.65278 -409.65278 -0.47364703 -0.3018172 -0.43669205 -0.68243184 -409.65278 0 730000 -409.65278 -409.65278 -0.085564394 -0.0052777957 -0.048611144 -0.20280424 -409.65278 0 730100 -409.65278 -409.65278 -0.1524115 0.026045576 0.071291825 -0.55457191 -409.65278 0 730200 -409.65278 -409.65278 -0.036333369 -0.022710386 -0.059874641 -0.02641508 -409.65278 0 730300 -409.65278 -409.65278 -0.0087933569 0.028395065 -0.0116719 -0.043103236 -409.65278 0 730400 -409.65278 -409.65278 -2.8511629e-05 3.1293922e-05 0.00016077361 -0.00027760242 -409.65278 0 730500 -409.65278 -409.65278 -6.9968605e-06 -4.4600029e-06 -9.5405938e-06 -6.9899849e-06 -409.65278 0 730536 -409.65278 -409.65278 2.4637089e-08 1.7687134e-08 3.8635918e-08 1.7588213e-08 -409.65278 0 Loop time of 0.84429 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 = -409.650636122 -409.652776947 -409.652776947 Force two-norm initial, final = 0.647516 4.1279e-11 Force max component initial, final = 0.610321 3.31328e-11 Final line search alpha, max atom move = 1 3.31328e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72143 | 0.72143 | 0.72143 | 0.0 | 85.45 Neigh | 0.025542 | 0.025542 | 0.025542 | 0.0 | 3.03 Comm | 0.024006 | 0.024006 | 0.024006 | 0.0 | 2.84 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.00080752 | 0.00080752 | 0.00080752 | 0.0 | 0.10 Other | | 0.07231 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19530 ave 19530 max 19530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19530 Ave neighs/atom = 168.362 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 : 730536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730536 -409.60869 -409.60869 151.47313 -101.71655 7.3979179 548.73802 -409.60869 0 730600 -409.60995 -409.60995 -3.1241128 -2.6176424 -2.2072557 -4.5474401 -409.60995 0 730700 -409.60997 -409.60997 0.9659613 1.4161212 1.4656104 0.016152308 -409.60997 0 730800 -409.60998 -409.60998 1.2394012 2.7409177 0.12501293 0.85227311 -409.60998 0 730900 -409.60998 -409.60998 0.020080747 1.1283768 -1.673228 0.60509345 -409.60998 0 731000 -409.60998 -409.60998 -0.0014072978 -0.0007003552 0.0088856307 -0.012407169 -409.60998 0 731100 -409.60998 -409.60998 -0.00063981854 -0.00071204696 -0.0014234271 0.00021601839 -409.60998 0 731200 -409.60998 -409.60998 1.5691688e-05 -0.0004747739 0.00023139257 0.00029045639 -409.60998 0 731300 -409.60998 -409.60998 -1.79748e-08 -1.633457e-07 -1.7997605e-07 2.8939736e-07 -409.60998 0 731391 -409.60998 -409.60998 -2.7546884e-09 -3.3168112e-09 6.1082026e-10 -5.5580744e-09 -409.60998 0 Loop time of 1.42137 on 1 procs for 855 steps with 116 atoms 58.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.608687326 -409.609975304 -409.609975304 Force two-norm initial, final = 0.498685 6.42091e-12 Force max component initial, final = 0.470589 4.76626e-12 Final line search alpha, max atom move = 1 4.76626e-12 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2127 | 1.2127 | 1.2127 | 0.0 | 85.32 Neigh | 0.01976 | 0.01976 | 0.01976 | 0.0 | 1.39 Comm | 0.055975 | 0.055975 | 0.055975 | 0.0 | 3.94 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00083375 | 0.00083375 | 0.00083375 | 0.0 | 0.06 Other | | 0.1319 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19538 ave 19538 max 19538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19538 Ave neighs/atom = 168.431 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 : 731391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731391 -409.57935 -409.57935 82.048654 -82.887384 -31.732208 360.76555 -409.57935 0 731400 -409.57978 -409.57978 -103.0024 -215.82364 41.794994 -134.97855 -409.57978 0 731500 -409.57993 -409.57993 -1.8547484 2.421812 -7.8439415 -0.14211564 -409.57993 0 731600 -409.57993 -409.57993 0.5027315 -1.258389 3.2256165 -0.45903304 -409.57993 0 731700 -409.57993 -409.57993 0.1520026 0.12914084 0.30027526 0.026591708 -409.57993 0 731800 -409.57993 -409.57993 0.027170282 0.03329671 0.015782698 0.032431437 -409.57993 0 731805 -409.57993 -409.57993 -0.0026042503 0.01568301 -0.019571761 -0.0039239996 -409.57993 0 Loop time of 0.883641 on 1 procs for 414 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.579351432 -409.57992986 -409.57992986 Force two-norm initial, final = 0.331913 2.266e-05 Force max component initial, final = 0.309439 1.6789e-05 Final line search alpha, max atom move = 1 1.6789e-05 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73963 | 0.73963 | 0.73963 | 0.0 | 83.70 Neigh | 0.034337 | 0.034337 | 0.034337 | 0.0 | 3.89 Comm | 0.029249 | 0.029249 | 0.029249 | 0.0 | 3.31 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00039959 | 0.00039959 | 0.00039959 | 0.0 | 0.05 Other | | 0.07991 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 731805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731805 -409.56367 -409.56367 65.115155 26.176013 -39.942523 209.11198 -409.56367 0 731900 -409.56387 -409.56387 -3.168493 -15.850712 2.2233815 4.1218518 -409.56387 0 732000 -409.56387 -409.56387 -0.066906086 -0.048632999 -0.030047755 -0.1220375 -409.56387 0 732100 -409.56387 -409.56387 -0.059402855 -0.078785495 -0.030006774 -0.069416296 -409.56387 0 732200 -409.56387 -409.56387 0.0028321253 0.00051668007 0.0036956539 0.004284042 -409.56387 0 732300 -409.56387 -409.56387 -0.00017995078 -0.00053044901 -0.00058135527 0.00057195192 -409.56387 0 732400 -409.56387 -409.56387 1.7775061e-07 1.3721163e-07 3.8336755e-07 1.2672667e-08 -409.56387 0 732500 -409.56387 -409.56387 -2.2081192e-09 2.6840432e-08 -1.4647424e-08 -1.8817366e-08 -409.56387 0 732589 -409.56387 -409.56387 4.2678007e-09 2.6801211e-09 -2.2072409e-09 1.2330522e-08 -409.56387 0 Loop time of 1.65885 on 1 procs for 784 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.563673812 -409.563866487 -409.563866487 Force two-norm initial, final = 0.191534 1.15527e-11 Force max component initial, final = 0.17938 1.05772e-11 Final line search alpha, max atom move = 1 1.05772e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3863 | 1.3863 | 1.3863 | 0.0 | 83.57 Neigh | 0.059068 | 0.059068 | 0.059068 | 0.0 | 3.56 Comm | 0.054934 | 0.054934 | 0.054934 | 0.0 | 3.31 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00082397 | 0.00082397 | 0.00082397 | 0.0 | 0.05 Other | | 0.1575 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 22 Dangerous builds = 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 : 732589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732589 -409.56175 -409.56175 15.8082 14.761257 -2.436228 35.099572 -409.56175 0 732600 -409.56177 -409.56177 -2.3817868 0.57813702 -9.9048035 2.1813061 -409.56177 0 732700 -409.56177 -409.56177 0.90151355 2.5436823 1.8481758 -1.6873175 -409.56177 0 732800 -409.56177 -409.56177 1.1972005 0.63118271 2.6611125 0.29930636 -409.56177 0 732900 -409.56177 -409.56177 0.037844599 0.013361249 -0.23881912 0.33899166 -409.56177 0 733000 -409.56177 -409.56177 0.0098210463 0.090221069 -0.0049769241 -0.055781006 -409.56177 0 733100 -409.56177 -409.56177 1.0871485e-05 1.042421e-05 7.2917342e-05 -5.0727097e-05 -409.56177 0 733200 -409.56177 -409.56177 2.8517947e-06 9.8504832e-06 1.390185e-05 -1.5196949e-05 -409.56177 0 733229 -409.56177 -409.56177 -7.3950556e-08 -8.5559166e-08 -1.9035455e-07 5.4062045e-08 -409.56177 0 Loop time of 0.883234 on 1 procs for 640 steps with 116 atoms 75.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.561751266 -409.561769102 -409.561769102 Force two-norm initial, final = 0.0365148 1.10147e-09 Force max component initial, final = 0.0301112 3.37444e-10 Final line search alpha, max atom move = 1 3.37444e-10 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78485 | 0.78485 | 0.78485 | 0.0 | 88.86 Neigh | 0.0039244 | 0.0039244 | 0.0039244 | 0.0 | 0.44 Comm | 0.018278 | 0.018278 | 0.018278 | 0.0 | 2.07 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.02 Modify | 0.00065827 | 0.00065827 | 0.00065827 | 0.0 | 0.07 Other | | 0.07537 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 8 Dangerous builds = 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 : 733229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733229 -409.57272 -409.57272 -61.785093 -50.091763 22.640288 -157.9038 -409.57272 0 733300 -409.57284 -409.57284 -0.65652568 -0.8415953 -0.22916671 -0.89881502 -409.57284 0 733400 -409.57284 -409.57284 0.072860532 0.56702022 -0.25966082 -0.088777812 -409.57284 0 733500 -409.57284 -409.57284 0.0059419227 0.0070291418 0.0061538439 0.0046427825 -409.57284 0 733600 -409.57284 -409.57284 -0.00010608714 -0.0014447714 0.0009703686 0.00015614142 -409.57284 0 733660 -409.57284 -409.57284 1.801502e-08 1.8588785e-07 1.8566496e-07 -3.1750776e-07 -409.57284 0 Loop time of 0.844858 on 1 procs for 431 steps with 116 atoms 54.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.572718961 -409.572837188 -409.572837188 Force two-norm initial, final = 0.149155 3.67493e-10 Force max component initial, final = 0.135464 2.72385e-10 Final line search alpha, max atom move = 1 2.72385e-10 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76523 | 0.76523 | 0.76523 | 0.0 | 90.58 Neigh | 0.0099823 | 0.0099823 | 0.0099823 | 0.0 | 1.18 Comm | 0.02849 | 0.02849 | 0.02849 | 0.0 | 3.37 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.01 Modify | 0.00046229 | 0.00046229 | 0.00046229 | 0.0 | 0.05 Other | | 0.04062 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 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 : 733660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733660 -409.59802 -409.59802 -61.797729 69.834566 37.599836 -292.82759 -409.59802 0 733700 -409.59839 -409.59839 10.954072 21.285647 21.079296 -9.5027273 -409.59839 0 733800 -409.59841 -409.59841 -0.77012316 -0.55213951 -1.071515 -0.68671496 -409.59841 0 733900 -409.59841 -409.59841 0.2043116 0.49781049 0.51056994 -0.39544564 -409.59841 0 734000 -409.59841 -409.59841 0.014593494 0.012752861 0.011756305 0.019271316 -409.59841 0 734100 -409.59841 -409.59841 -0.00042540084 -0.00056183918 -0.0013429354 0.00062857211 -409.59841 0 734200 -409.59841 -409.59841 1.0544655e-06 -1.0420434e-05 -2.0309305e-05 3.3893136e-05 -409.59841 0 734300 -409.59841 -409.59841 8.2502188e-09 -3.1785331e-08 7.2943689e-08 -1.6407702e-08 -409.59841 0 734344 -409.59841 -409.59841 -3.0407497e-09 -2.2538437e-09 -5.5168143e-09 -1.3515911e-09 -409.59841 0 Loop time of 0.685904 on 1 procs for 684 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.598021099 -409.598412085 -409.598412085 Force two-norm initial, final = 0.270828 7.91446e-12 Force max component initial, final = 0.251198 4.73209e-12 Final line search alpha, max atom move = 1 4.73209e-12 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59161 | 0.59161 | 0.59161 | 0.0 | 86.25 Neigh | 0.016134 | 0.016134 | 0.016134 | 0.0 | 2.35 Comm | 0.01902 | 0.01902 | 0.01902 | 0.0 | 2.77 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00065851 | 0.00065851 | 0.00065851 | 0.0 | 0.10 Other | | 0.05832 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 36 Dangerous builds = 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 : 734344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734344 -409.6359 -409.6359 -132.76372 88.228481 -14.138332 -472.38131 -409.6359 0 734400 -409.63686 -409.63686 -13.153347 1.8516177 -26.903883 -14.407776 -409.63686 0 734500 -409.6369 -409.6369 -1.2246436 -1.8646149 -7.0467942 5.2374784 -409.6369 0 734600 -409.6369 -409.6369 0.88865256 2.2312946 1.3360084 -0.90134537 -409.6369 0 734700 -409.6369 -409.6369 -0.065551259 -0.01555829 -0.02930795 -0.15178754 -409.6369 0 734800 -409.6369 -409.6369 0.00028000745 0.0044409891 0.010216368 -0.013817335 -409.6369 0 734900 -409.6369 -409.6369 6.9373988e-06 1.9756882e-05 -0.00010945327 0.00011050859 -409.6369 0 735000 -409.6369 -409.6369 1.1547503e-07 -1.930773e-08 2.1671606e-07 1.4901675e-07 -409.6369 0 735100 -409.6369 -409.6369 -1.9165699e-08 6.3569453e-09 -3.1029973e-08 -3.282407e-08 -409.6369 0 735168 -409.6369 -409.6369 2.5082119e-10 1.1984615e-09 1.3916007e-09 -1.8375986e-09 -409.6369 0 Loop time of 1.04432 on 1 procs for 824 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.635896195 -409.636901169 -409.636901169 Force two-norm initial, final = 0.429412 3.73472e-12 Force max component initial, final = 0.405193 1.57631e-12 Final line search alpha, max atom move = 1 1.57631e-12 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8846 | 0.8846 | 0.8846 | 0.0 | 84.71 Neigh | 0.04124 | 0.04124 | 0.04124 | 0.0 | 3.95 Comm | 0.031795 | 0.031795 | 0.031795 | 0.0 | 3.04 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.0007925 | 0.0007925 | 0.0007925 | 0.0 | 0.08 Other | | 0.08573 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19538 ave 19538 max 19538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19538 Ave neighs/atom = 168.431 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 : 735168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735168 -409.68612 -409.68612 -173.32849 117.19087 -12.841714 -624.33463 -409.68612 0 735200 -409.68778 -409.68778 -20.452956 2.0429614 -18.516535 -44.885295 -409.68778 0 735300 -409.6879 -409.6879 -3.5096504 -5.1803229 -4.9642155 -0.38441276 -409.6879 0 735400 -409.6879 -409.6879 -0.58213932 -1.9359917 -0.56193067 0.75150436 -409.6879 0 735500 -409.6879 -409.6879 -0.044723706 0.055379331 -0.15110949 -0.038440955 -409.6879 0 735600 -409.6879 -409.6879 -8.0643322e-05 -5.9013276e-05 -8.5961967e-05 -9.6954722e-05 -409.6879 0 735700 -409.6879 -409.6879 -2.2542536e-09 1.0741914e-08 4.3692773e-08 -6.1197448e-08 -409.6879 0 735764 -409.6879 -409.6879 3.3351745e-09 6.9338906e-09 2.399372e-09 6.722609e-10 -409.6879 0 Loop time of 1.10637 on 1 procs for 596 steps with 116 atoms 56.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.68612241 -409.687901737 -409.687901737 Force two-norm initial, final = 0.567572 7.45124e-12 Force max component initial, final = 0.535453 5.94502e-12 Final line search alpha, max atom move = 1 5.94502e-12 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94097 | 0.94097 | 0.94097 | 0.0 | 85.05 Neigh | 0.033992 | 0.033992 | 0.033992 | 0.0 | 3.07 Comm | 0.034458 | 0.034458 | 0.034458 | 0.0 | 3.11 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.01 Modify | 0.00059581 | 0.00059581 | 0.00059581 | 0.0 | 0.05 Other | | 0.09625 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19530 ave 19530 max 19530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19530 Ave neighs/atom = 168.362 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 : 735764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735764 -409.74839 -409.74839 -220.57072 139.74192 -33.827192 -767.62689 -409.74839 0 735800 -409.75099 -409.75099 -0.34815041 -4.1075761 20.021728 -16.958603 -409.75099 0 735900 -409.75117 -409.75117 -15.29059 -8.0418985 -30.801502 -7.0283694 -409.75117 0 736000 -409.75117 -409.75117 0.50395401 0.99826974 -1.2511513 1.7647436 -409.75117 0 736100 -409.75118 -409.75118 -0.21829481 -0.51339916 0.25215076 -0.39363602 -409.75118 0 736200 -409.75118 -409.75118 -0.036693473 -0.10912858 0.15791123 -0.15886307 -409.75118 0 736238 -409.75118 -409.75118 0.023431742 0.037270159 0.017053659 0.015971407 -409.75118 0 Loop time of 1.00279 on 1 procs for 474 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.748392776 -409.75117524 -409.75117524 Force two-norm initial, final = 0.697953 4.8528e-05 Force max component initial, final = 0.658217 3.19455e-05 Final line search alpha, max atom move = 1 3.19455e-05 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81846 | 0.81846 | 0.81846 | 0.0 | 81.62 Neigh | 0.086148 | 0.086148 | 0.086148 | 0.0 | 8.59 Comm | 0.044081 | 0.044081 | 0.044081 | 0.0 | 4.40 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00043726 | 0.00043726 | 0.00043726 | 0.0 | 0.04 Other | | 0.05354 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 120 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 736238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736238 -409.8228 -409.8228 -262.85658 155.46729 -45.770936 -898.26609 -409.8228 0 736300 -409.82649 -409.82649 -3.6405791 22.258413 7.0939183 -40.274069 -409.82649 0 736400 -409.82659 -409.82659 -1.945093 1.3418237 -2.4044789 -4.7726237 -409.82659 0 736500 -409.82659 -409.82659 0.42691016 0.48445159 1.3436497 -0.5473708 -409.82659 0 736600 -409.8266 -409.8266 -0.1033063 0.10004698 -0.14291356 -0.26705232 -409.8266 0 736700 -409.8266 -409.8266 -0.013213607 -0.012079609 0.0029747204 -0.030535933 -409.8266 0 736800 -409.8266 -409.8266 -2.0245008e-05 5.9295076e-06 -1.7801711e-05 -4.886282e-05 -409.8266 0 736900 -409.8266 -409.8266 1.8193891e-07 -8.7619519e-07 4.3972919e-06 -2.97528e-06 -409.8266 0 737000 -409.8266 -409.8266 2.8371361e-08 1.2542677e-07 6.4684801e-08 -1.0499749e-07 -409.8266 0 737100 -409.8266 -409.8266 1.8797141e-08 3.1583058e-08 2.232125e-08 2.4871164e-09 -409.8266 0 737200 -409.8266 -409.8266 -8.0464841e-09 -9.3809965e-09 -3.5314568e-09 -1.1226999e-08 -409.8266 0 737300 -409.8266 -409.8266 2.0871237e-10 2.122958e-10 3.8197901e-10 3.1862284e-11 -409.8266 0 737344 -409.8266 -409.8266 -3.2939002e-09 -5.779433e-09 -3.191471e-09 -9.1079658e-10 -409.8266 0 Loop time of 1.58103 on 1 procs for 1106 steps with 116 atoms 68.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.822801371 -409.826595051 -409.826595051 Force two-norm initial, final = 0.816129 5.85022e-12 Force max component initial, final = 0.77004 4.95219e-12 Final line search alpha, max atom move = 1 4.95219e-12 Iterations, force evaluations = 1106 2212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2986 | 1.2986 | 1.2986 | 0.0 | 82.13 Neigh | 0.068424 | 0.068424 | 0.068424 | 0.0 | 4.33 Comm | 0.062684 | 0.062684 | 0.062684 | 0.0 | 3.96 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.0010319 | 0.0010319 | 0.0010319 | 0.0 | 0.07 Other | | 0.1501 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 92 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 737344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737344 -409.90818 -409.90818 -320.2919 140.36896 3.6197795 -1104.8644 -409.90818 0 737400 -409.91339 -409.91339 -0.90095687 36.312292 11.145459 -50.160622 -409.91339 0 737500 -409.91353 -409.91353 -0.15464006 0.74078589 0.13811755 -1.3428236 -409.91353 0 737600 -409.91354 -409.91354 0.35265759 0.37376869 -1.7655419 2.449746 -409.91354 0 737700 -409.91354 -409.91354 0.097526336 1.0505107 -2.5397362 1.7818046 -409.91354 0 737781 -409.91354 -409.91354 -0.082056073 -0.033321864 -0.10425062 -0.10859574 -409.91354 0 Loop time of 0.591444 on 1 procs for 437 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.908177894 -409.913536621 -409.913536621 Force two-norm initial, final = 0.991105 0.000145136 Force max component initial, final = 0.946879 9.30829e-05 Final line search alpha, max atom move = 1 9.30829e-05 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43898 | 0.43898 | 0.43898 | 0.0 | 74.22 Neigh | 0.037537 | 0.037537 | 0.037537 | 0.0 | 6.35 Comm | 0.014131 | 0.014131 | 0.014131 | 0.0 | 2.39 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 0.07 Other | | 0.1003 | | | 16.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 88 Dangerous builds = 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 : 737781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737781 -410.00462 -410.00462 -372.0067 88.812007 1.0130232 -1205.8451 -410.00462 0 737800 -410.01032 -410.01032 -221.2482 -217.94609 -292.71563 -153.08288 -410.01032 0 737900 -410.01115 -410.01115 -2.2462952 -1.6598317 -5.4551301 0.37607611 -410.01115 0 738000 -410.01118 -410.01118 4.5057203 6.6315738 3.904987 2.9806 -410.01118 0 738100 -410.01118 -410.01118 0.6099462 0.32066476 0.69981162 0.80936222 -410.01118 0 738200 -410.01118 -410.01118 -0.022366145 -0.67761978 0.054219477 0.55630187 -410.01118 0 738300 -410.01118 -410.01118 0.19645842 0.24388143 0.32957759 0.015916251 -410.01118 0 738400 -410.01118 -410.01118 -0.083956122 -0.15792513 0.09480253 -0.18874577 -410.01118 0 738500 -410.01118 -410.01118 -0.20501001 -0.21922373 -0.20516854 -0.19063774 -410.01118 0 738600 -410.01118 -410.01118 1.6345407e-06 7.710771e-06 -2.640103e-06 -1.6704606e-07 -410.01118 0 738700 -410.01118 -410.01118 3.346788e-07 2.0749315e-07 4.0478827e-07 3.9175498e-07 -410.01118 0 738800 -410.01118 -410.01118 -8.1509785e-09 3.2820627e-08 6.3297632e-09 -6.3603325e-08 -410.01118 0 738900 -410.01118 -410.01118 6.4355933e-09 5.8063247e-09 7.4863798e-09 6.0140756e-09 -410.01118 0 739000 -410.01118 -410.01118 2.4848795e-09 6.6781402e-09 -6.938168e-10 1.4703151e-09 -410.01118 0 739100 -410.01118 -410.01118 1.1722962e-09 2.1888423e-09 3.0513541e-09 -1.723308e-09 -410.01118 0 739189 -410.01118 -410.01118 -1.8616127e-09 -1.2111947e-09 -3.7777954e-09 -5.9584806e-10 -410.01118 0 Loop time of 1.62076 on 1 procs for 1408 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.004617703 -410.011183159 -410.011183159 Force two-norm initial, final = 1.07725 3.53672e-12 Force max component initial, final = 1.03308 3.23533e-12 Final line search alpha, max atom move = 1 3.23533e-12 Iterations, force evaluations = 1408 2816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3911 | 1.3911 | 1.3911 | 0.0 | 85.83 Neigh | 0.038183 | 0.038183 | 0.038183 | 0.0 | 2.36 Comm | 0.054561 | 0.054561 | 0.054561 | 0.0 | 3.37 Output | 0.00028062 | 0.00028062 | 0.00028062 | 0.0 | 0.02 Modify | 0.0013325 | 0.0013325 | 0.0013325 | 0.0 | 0.08 Other | | 0.1353 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 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 : 739189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739189 -410.10923 -410.10923 -316.3964 145.24293 45.557572 -1139.9897 -410.10923 0 739200 -410.11447 -410.11447 136.37476 20.38013 189.57837 199.16578 -410.11447 0 739300 -410.11557 -410.11557 1.6796016 -6.3966382 19.251577 -7.8161336 -410.11557 0 739400 -410.11558 -410.11558 -0.82938746 1.1638747 -0.52452665 -3.1275104 -410.11558 0 739500 -410.11558 -410.11558 -0.37551317 1.1976668 -1.3856832 -0.93852314 -410.11558 0 739600 -410.11558 -410.11558 0.029044482 0.057641271 -0.11100321 0.14049539 -410.11558 0 739700 -410.11558 -410.11558 0.0013941115 0.0027188809 -0.00093820774 0.0024016614 -410.11558 0 739800 -410.11558 -410.11558 0.00084493672 0.001049187 0.00069387165 0.0007917515 -410.11558 0 739900 -410.11558 -410.11558 0.00097770973 0.0009627116 0.00098132787 0.00098908972 -410.11558 0 740000 -410.11558 -410.11558 -3.3247266e-08 -5.1191065e-08 -5.9565508e-09 -4.2594181e-08 -410.11558 0 740035 -410.11558 -410.11558 1.6778142e-09 -6.0844476e-09 4.2187711e-09 6.8991191e-09 -410.11558 0 Loop time of 1.80212 on 1 procs for 846 steps with 116 atoms 51.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.10922946 -410.11558309 -410.11558309 Force two-norm initial, final = 1.02971 8.84718e-12 Force max component initial, final = 0.976281 5.9097e-12 Final line search alpha, max atom move = 1 5.9097e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5538 | 1.5538 | 1.5538 | 0.0 | 86.22 Neigh | 0.11238 | 0.11238 | 0.11238 | 0.0 | 6.24 Comm | 0.047556 | 0.047556 | 0.047556 | 0.0 | 2.64 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.00087786 | 0.00087786 | 0.00087786 | 0.0 | 0.05 Other | | 0.08731 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 94 Dangerous builds = 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 : 740035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740035 -410.2148 -410.2148 -305.41497 96.367236 55.240236 -1067.8524 -410.2148 0 740100 -410.22108 -410.22108 -57.102117 -114.66197 -77.590837 20.946451 -410.22108 0 740200 -410.22125 -410.22125 1.5303409 1.600225 1.6242057 1.3665919 -410.22125 0 740300 -410.22125 -410.22125 -0.55567362 -1.850752 -0.26502901 0.44876012 -410.22125 0 740400 -410.22125 -410.22125 -0.0812039 0.087821266 -0.047619139 -0.28381383 -410.22125 0 740500 -410.22125 -410.22125 -0.037278935 -0.25682441 -0.34500327 0.48999088 -410.22125 0 740600 -410.22125 -410.22125 -0.00029619396 0.0034637313 -0.00086462859 -0.0034876846 -410.22125 0 740700 -410.22125 -410.22125 0.0003997532 -0.0012795343 -0.00067795165 0.0031567456 -410.22125 0 740800 -410.22125 -410.22125 -3.1413337e-08 -2.0150705e-06 1.9267191e-06 -5.8885967e-09 -410.22125 0 740900 -410.22125 -410.22125 -1.4594378e-08 -7.1389982e-09 -1.8557499e-09 -3.4788386e-08 -410.22125 0 740965 -410.22125 -410.22125 5.2057698e-09 3.9649947e-09 3.0771528e-09 8.575162e-09 -410.22125 0 Loop time of 1.4554 on 1 procs for 930 steps with 116 atoms 68.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.214804121 -410.221247783 -410.221247783 Force two-norm initial, final = 0.967099 8.84538e-12 Force max component initial, final = 0.914216 7.34311e-12 Final line search alpha, max atom move = 1 7.34311e-12 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.242 | 1.242 | 1.242 | 0.0 | 85.34 Neigh | 0.04018 | 0.04018 | 0.04018 | 0.0 | 2.76 Comm | 0.053125 | 0.053125 | 0.053125 | 0.0 | 3.65 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.01 Modify | 0.001004 | 0.001004 | 0.001004 | 0.0 | 0.07 Other | | 0.1189 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 740965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740965 -410.31794 -410.31794 -284.74343 43.713878 94.252923 -992.19709 -410.31794 0 741000 -410.32314 -410.32314 8.8712854 28.517969 -27.402518 25.498406 -410.32314 0 741100 -410.32345 -410.32345 2.2485264 2.8803684 3.0395955 0.82561531 -410.32345 0 741200 -410.32345 -410.32345 1.0113394 -0.21528096 -1.145176 4.3944751 -410.32345 0 741300 -410.32345 -410.32345 0.85931658 -0.2356657 0.46857333 2.3450421 -410.32345 0 741400 -410.32345 -410.32345 2.3361563 2.582 2.4846194 1.9418494 -410.32345 0 741500 -410.32345 -410.32345 0.0040923529 0.046305136 -0.0042462573 -0.02978182 -410.32345 0 741600 -410.32345 -410.32345 0.000778917 -0.0067093867 0.0095228203 -0.00047668261 -410.32345 0 741688 -410.32345 -410.32345 -0.00028070774 -0.0095724352 0.0092012294 -0.00047091737 -410.32345 0 Loop time of 1.50344 on 1 procs for 723 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.317943844 -410.323453174 -410.323453174 Force two-norm initial, final = 0.900882 1.14637e-05 Force max component initial, final = 0.849177 8.18896e-06 Final line search alpha, max atom move = 1 8.18896e-06 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3009 | 1.3009 | 1.3009 | 0.0 | 86.53 Neigh | 0.030868 | 0.030868 | 0.030868 | 0.0 | 2.05 Comm | 0.056207 | 0.056207 | 0.056207 | 0.0 | 3.74 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.01 Modify | 0.00073838 | 0.00073838 | 0.00073838 | 0.0 | 0.05 Other | | 0.1146 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19499 ave 19499 max 19499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19499 Ave neighs/atom = 168.095 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 : 741688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741688 -410.41057 -410.41057 -218.39906 11.617694 162.18314 -828.998 -410.41057 0 741700 -410.41413 -410.41413 18.907675 65.764105 13.062967 -22.104048 -410.41413 0 741800 -410.41486 -410.41486 -0.76280812 -0.19670599 -1.5031683 -0.5885501 -410.41486 0 741900 -410.41487 -410.41487 -0.41991104 0.10233333 -1.5002395 0.13817309 -410.41487 0 742000 -410.41487 -410.41487 -0.63639932 -0.22250379 -0.1990469 -1.4876473 -410.41487 0 742100 -410.41487 -410.41487 -0.41449445 -0.21901431 -0.25793558 -0.76653347 -410.41487 0 742200 -410.41487 -410.41487 -0.30828201 -0.34407071 -0.59987138 0.019096063 -410.41487 0 742300 -410.41487 -410.41487 -0.098547745 -0.080689133 -0.20196447 -0.012989636 -410.41487 0 742400 -410.41487 -410.41487 0.065752154 0.10842679 0.076802044 0.012027626 -410.41487 0 742500 -410.41487 -410.41487 1.1118915e-05 -5.8263926e-06 2.8517903e-05 1.0665235e-05 -410.41487 0 742600 -410.41487 -410.41487 2.295011e-05 2.9037648e-05 2.3683035e-05 1.6129646e-05 -410.41487 0 742700 -410.41487 -410.41487 3.138179e-08 7.5323913e-08 -5.3482304e-09 2.4169686e-08 -410.41487 0 742800 -410.41487 -410.41487 1.2049351e-08 1.0641114e-08 1.2668652e-08 1.2838288e-08 -410.41487 0 742877 -410.41487 -410.41487 1.9244369e-09 6.2427812e-09 2.1246671e-09 -2.5941376e-09 -410.41487 0 Loop time of 1.97666 on 1 procs for 1189 steps with 116 atoms 60.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.410569546 -410.414874203 -410.414874203 Force two-norm initial, final = 0.764769 6.71926e-12 Force max component initial, final = 0.709315 5.33963e-12 Final line search alpha, max atom move = 1 5.33963e-12 Iterations, force evaluations = 1189 2378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7532 | 1.7532 | 1.7532 | 0.0 | 88.70 Neigh | 0.032482 | 0.032482 | 0.032482 | 0.0 | 1.64 Comm | 0.043687 | 0.043687 | 0.043687 | 0.0 | 2.21 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.01 Modify | 0.0011251 | 0.0011251 | 0.0011251 | 0.0 | 0.06 Other | | 0.1459 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 70 Dangerous builds = 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 : 742877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742877 -410.48598 -410.48598 -167.36798 -74.812676 215.28393 -642.57521 -410.48598 0 742900 -410.48832 -410.48832 -21.132123 -4.5793725 -33.648252 -25.168745 -410.48832 0 743000 -410.48853 -410.48853 -0.43338383 0.36944641 1.5415492 -3.2111471 -410.48853 0 743100 -410.48853 -410.48853 0.16379097 0.2238626 -0.1424247 0.40993501 -410.48853 0 743200 -410.48853 -410.48853 -0.12031038 -0.11717722 -0.15897858 -0.084775344 -410.48853 0 743300 -410.48853 -410.48853 0.0025888089 -0.00098439971 0.0010554196 0.0076954067 -410.48853 0 743400 -410.48853 -410.48853 -2.74934e-06 4.2895997e-05 -8.4043967e-05 3.289995e-05 -410.48853 0 743419 -410.48853 -410.48853 1.3033503e-05 -5.8992442e-06 5.8177464e-05 -1.317771e-05 -410.48853 0 Loop time of 0.689758 on 1 procs for 542 steps with 116 atoms 80.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.485976469 -410.488528258 -410.488528258 Force two-norm initial, final = 0.616343 5.57563e-08 Force max component initial, final = 0.549682 4.97518e-08 Final line search alpha, max atom move = 1 4.97518e-08 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57057 | 0.57057 | 0.57057 | 0.0 | 82.72 Neigh | 0.022874 | 0.022874 | 0.022874 | 0.0 | 3.32 Comm | 0.035832 | 0.035832 | 0.035832 | 0.0 | 5.19 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00053644 | 0.00053644 | 0.00053644 | 0.0 | 0.08 Other | | 0.05983 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 743419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743419 -410.53781 -410.53781 -149.37406 -203.50978 267.23684 -511.84925 -410.53781 0 743500 -410.53922 -410.53922 -0.52768563 8.3664807 8.987697 -18.937235 -410.53922 0 743600 -410.53924 -410.53924 0.63145283 1.8749367 -8.8370409 8.8564627 -410.53924 0 743700 -410.53924 -410.53924 0.13389193 0.14908391 -0.24757889 0.50017076 -410.53924 0 743800 -410.53924 -410.53924 0.15360927 0.23323697 0.14064726 0.086943586 -410.53924 0 743900 -410.53924 -410.53924 0.009966848 0.009583065 0.0084080094 0.011909469 -410.53924 0 744000 -410.53924 -410.53924 0.00066917507 -0.00063750504 0.0020555826 0.00058944761 -410.53924 0 744043 -410.53924 -410.53924 -0.00064692866 -0.0027498691 -0.0018735168 0.0026825999 -410.53924 0 Loop time of 0.727376 on 1 procs for 624 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.53781158 -410.539239001 -410.539239001 Force two-norm initial, final = 0.542842 3.68268e-06 Force max component initial, final = 0.437794 2.35196e-06 Final line search alpha, max atom move = 1 2.35196e-06 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.604 | 0.604 | 0.604 | 0.0 | 83.04 Neigh | 0.026519 | 0.026519 | 0.026519 | 0.0 | 3.65 Comm | 0.018374 | 0.018374 | 0.018374 | 0.0 | 2.53 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.02 Modify | 0.00064898 | 0.00064898 | 0.00064898 | 0.0 | 0.09 Other | | 0.07772 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 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 : 744043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744043 -410.56403 -410.56403 -75.353447 -283.9438 311.00537 -253.12191 -410.56403 0 744100 -410.56444 -410.56444 -8.0274548 -27.20433 -0.17471754 3.296683 -410.56444 0 744200 -410.56445 -410.56445 0.053151362 1.2011846 0.21595431 -1.2576849 -410.56445 0 744300 -410.56445 -410.56445 -0.00035009652 0.1696795 -0.18832565 0.017595854 -410.56445 0 744400 -410.56445 -410.56445 -0.00055329446 0.00032883779 -0.00071807953 -0.0012706416 -410.56445 0 744500 -410.56445 -410.56445 0.00032188301 0.00034813383 0.00028025045 0.00033726474 -410.56445 0 744600 -410.56445 -410.56445 -3.169456e-08 2.6243959e-08 -4.9374056e-08 -7.1953582e-08 -410.56445 0 744700 -410.56445 -410.56445 3.8875835e-09 1.8358325e-08 2.4637717e-08 -3.1333292e-08 -410.56445 0 744727 -410.56445 -410.56445 5.5284681e-09 7.5372698e-09 2.7901173e-09 6.2580173e-09 -410.56445 0 Loop time of 0.868904 on 1 procs for 684 steps with 116 atoms 76.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.56402861 -410.564453974 -410.564453974 Force two-norm initial, final = 0.426585 9.19951e-12 Force max component initial, final = 0.265977 6.44696e-12 Final line search alpha, max atom move = 1 6.44696e-12 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71806 | 0.71806 | 0.71806 | 0.0 | 82.64 Neigh | 0.032369 | 0.032369 | 0.032369 | 0.0 | 3.73 Comm | 0.034308 | 0.034308 | 0.034308 | 0.0 | 3.95 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.01 Modify | 0.00063157 | 0.00063157 | 0.00063157 | 0.0 | 0.07 Other | | 0.08341 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 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 : 744727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744727 -410.56547 -410.56547 -4.342256 -345.59103 340.53696 -7.9726969 -410.56547 0 744800 -410.56558 -410.56558 -0.81875414 -0.92871806 -0.87265021 -0.65489414 -410.56558 0 744900 -410.56558 -410.56558 0.10713106 0.76601251 -0.87672644 0.43210711 -410.56558 0 745000 -410.56558 -410.56558 0.24319856 0.31486771 -0.0042878695 0.41901583 -410.56558 0 745100 -410.56558 -410.56558 -0.028957426 0.048905484 -0.17790354 0.04212578 -410.56558 0 745200 -410.56558 -410.56558 -0.066876741 -0.051968879 -0.069785883 -0.07887546 -410.56558 0 745300 -410.56558 -410.56558 -0.00025453398 0.004125875 -0.0022471836 -0.0026422933 -410.56558 0 745400 -410.56558 -410.56558 -4.4581915e-05 0.00012379452 -0.00029466146 3.7121191e-05 -410.56558 0 745469 -410.56558 -410.56558 -8.6792962e-07 -2.8554803e-05 2.6149559e-05 -1.9854519e-07 -410.56558 0 Loop time of 1.34386 on 1 procs for 742 steps with 116 atoms 56.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.565472623 -410.565579448 -410.565579448 Force two-norm initial, final = 0.415355 3.3308e-08 Force max component initial, final = 0.295538 2.44262e-08 Final line search alpha, max atom move = 1 2.44262e-08 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1096 | 1.1096 | 1.1096 | 0.0 | 82.56 Neigh | 0.023337 | 0.023337 | 0.023337 | 0.0 | 1.74 Comm | 0.048456 | 0.048456 | 0.048456 | 0.0 | 3.61 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.01 Modify | 0.0007236 | 0.0007236 | 0.0007236 | 0.0 | 0.05 Other | | 0.1616 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 16 Dangerous builds = 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 : 745469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745469 -410.54668 -410.54668 57.740328 -377.7538 352.43402 198.54077 -410.54668 0 745500 -410.54697 -410.54697 1.1820779 -1.5809133 8.0690973 -2.9419504 -410.54697 0 745600 -410.54698 -410.54698 -2.9671702 -3.891495 0.99039589 -6.0004115 -410.54698 0 745700 -410.54698 -410.54698 -0.69721919 -1.1958925 0.243564 -1.1393291 -410.54698 0 745800 -410.54698 -410.54698 -0.76456598 -0.97979775 0.17364058 -1.4875408 -410.54698 0 745900 -410.54698 -410.54698 -0.00056859501 0.0036792152 -0.00078141599 -0.0046035842 -410.54698 0 746000 -410.54698 -410.54698 -2.5524606e-06 -3.0803961e-05 -1.5607019e-05 3.8753598e-05 -410.54698 0 746100 -410.54698 -410.54698 -5.9069255e-07 -6.0776177e-07 -8.9666428e-07 -2.676516e-07 -410.54698 0 746131 -410.54698 -410.54698 1.1466227e-07 9.0529851e-08 2.4419909e-08 2.2903705e-07 -410.54698 0 Loop time of 1.31796 on 1 procs for 662 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.546675501 -410.546982708 -410.546982708 Force two-norm initial, final = 0.476766 2.1444e-10 Force max component initial, final = 0.323042 1.95853e-10 Final line search alpha, max atom move = 1 1.95853e-10 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1389 | 1.1389 | 1.1389 | 0.0 | 86.41 Neigh | 0.030183 | 0.030183 | 0.030183 | 0.0 | 2.29 Comm | 0.079496 | 0.079496 | 0.079496 | 0.0 | 6.03 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.01 Modify | 0.00062776 | 0.00062776 | 0.00062776 | 0.0 | 0.05 Other | | 0.06862 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19530 ave 19530 max 19530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19530 Ave neighs/atom = 168.362 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 746131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746131 -410.51415 -410.51415 96.573804 -384.17044 341.47246 332.41939 -410.51415 0 746200 -410.51479 -410.51479 5.3595974 4.8328741 5.8066383 5.4392797 -410.51479 0 746300 -410.5148 -410.5148 -1.5668666 -1.3616181 -2.3967717 -0.94220998 -410.5148 0 746400 -410.5148 -410.5148 0.0013399837 0.16533883 -0.32500698 0.1636881 -410.5148 0 746500 -410.5148 -410.5148 -0.28821456 -0.35884013 -0.30135344 -0.20445011 -410.5148 0 746600 -410.5148 -410.5148 0.003860723 0.003987023 0.0043154968 0.0032796491 -410.5148 0 746641 -410.5148 -410.5148 -1.2544154e-05 -4.4741858e-06 -2.6875778e-05 -6.2824972e-06 -410.5148 0 Loop time of 1.04865 on 1 procs for 510 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.514153467 -410.51480409 -410.51480409 Force two-norm initial, final = 0.53182 3.95036e-08 Force max component initial, final = 0.328543 2.29803e-08 Final line search alpha, max atom move = 1 2.29803e-08 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95046 | 0.95046 | 0.95046 | 0.0 | 90.64 Neigh | 0.038277 | 0.038277 | 0.038277 | 0.0 | 3.65 Comm | 0.014549 | 0.014549 | 0.014549 | 0.0 | 1.39 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.00053144 | 0.00053144 | 0.00053144 | 0.0 | 0.05 Other | | 0.04475 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19530 ave 19530 max 19530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19530 Ave neighs/atom = 168.362 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 746641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746641 -410.47461 -410.47461 124.4471 -359.08868 315.42349 417.00648 -410.47461 0 746700 -410.47552 -410.47552 32.699049 39.919919 9.9822618 48.194967 -410.47552 0 746800 -410.47553 -410.47553 0.04150751 -0.41946903 0.1916926 0.35229895 -410.47553 0 746900 -410.47553 -410.47553 0.074000042 0.12820932 0.16348527 -0.069694465 -410.47553 0 747000 -410.47553 -410.47553 0.041689461 0.27595988 -0.25156992 0.10067842 -410.47553 0 747100 -410.47553 -410.47553 -0.011795998 -0.019207576 -0.017504211 0.0013237924 -410.47553 0 747200 -410.47553 -410.47553 -0.00060369376 -0.0003437738 -0.0004674054 -0.00099990208 -410.47553 0 747300 -410.47553 -410.47553 -2.2420924e-07 1.6868286e-06 -1.7706478e-06 -5.8880852e-07 -410.47553 0 747365 -410.47553 -410.47553 2.1821967e-07 1.2520768e-07 1.6529771e-07 3.6415362e-07 -410.47553 0 Loop time of 1.57083 on 1 procs for 724 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.474613424 -410.475533257 -410.475533257 Force two-norm initial, final = 0.554599 4.09576e-10 Force max component initial, final = 0.35665 3.11412e-10 Final line search alpha, max atom move = 1 3.11412e-10 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3754 | 1.3754 | 1.3754 | 0.0 | 87.56 Neigh | 0.039676 | 0.039676 | 0.039676 | 0.0 | 2.53 Comm | 0.021825 | 0.021825 | 0.021825 | 0.0 | 1.39 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00085545 | 0.00085545 | 0.00085545 | 0.0 | 0.05 Other | | 0.1329 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 747365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747365 -410.43405 -410.43405 111.25204 -317.30406 260.213 390.84716 -410.43405 0 747400 -410.43488 -410.43488 -3.3465391 -25.734045 21.079952 -5.3855242 -410.43488 0 747500 -410.43493 -410.43493 -1.6195603 -0.94439337 -2.8673027 -1.0469848 -410.43493 0 747600 -410.43493 -410.43493 0.84226965 1.1254248 0.70675551 0.69462862 -410.43493 0 747700 -410.43493 -410.43493 -0.068011381 0.21202924 -0.12806153 -0.28800186 -410.43493 0 747800 -410.43493 -410.43493 0.040169288 -0.24850643 0.1543606 0.2146537 -410.43493 0 747900 -410.43493 -410.43493 0.014668887 -0.0085757866 0.01466991 0.037912538 -410.43493 0 748000 -410.43493 -410.43493 4.7285694e-05 0.0003137104 0.00014102659 -0.0003128799 -410.43493 0 748100 -410.43493 -410.43493 9.8034298e-06 -0.00034296769 0.00037111159 1.2663956e-06 -410.43493 0 748120 -410.43493 -410.43493 -7.927422e-08 5.695381e-07 -7.2473348e-07 -8.2627278e-08 -410.43493 0 Loop time of 1.60475 on 1 procs for 755 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.434046863 -410.434934385 -410.434934385 Force two-norm initial, final = 0.498131 1.63319e-08 Force max component initial, final = 0.334307 4.84182e-09 Final line search alpha, max atom move = 1 4.84182e-09 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3982 | 1.3982 | 1.3982 | 0.0 | 87.13 Neigh | 0.039842 | 0.039842 | 0.039842 | 0.0 | 2.48 Comm | 0.047486 | 0.047486 | 0.047486 | 0.0 | 2.96 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.00077772 | 0.00077772 | 0.00077772 | 0.0 | 0.05 Other | | 0.1183 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 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 : 748120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748120 -410.39708 -410.39708 69.410551 -260.99929 186.72704 282.5039 -410.39708 0 748200 -410.39771 -410.39771 -0.19773189 3.8712587 2.5348641 -6.9993185 -410.39771 0 748300 -410.39772 -410.39772 1.2153659 0.89802653 2.5336564 0.21441465 -410.39772 0 748400 -410.39772 -410.39772 1.221913 0.28997161 1.1966298 2.1791376 -410.39772 0 748500 -410.39772 -410.39772 0.0086369179 -0.025656817 -0.0096148282 0.061182398 -410.39772 0 748586 -410.39772 -410.39772 -2.8829174e-05 1.8146639e-05 0.00022862298 -0.00033325714 -410.39772 0 Loop time of 0.653125 on 1 procs for 466 steps with 116 atoms 72.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.397084111 -410.397717449 -410.397717449 Force two-norm initial, final = 0.378803 1.14973e-06 Force max component initial, final = 0.241661 2.85051e-07 Final line search alpha, max atom move = 1 2.85051e-07 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52264 | 0.52264 | 0.52264 | 0.0 | 80.02 Neigh | 0.056149 | 0.056149 | 0.056149 | 0.0 | 8.60 Comm | 0.014166 | 0.014166 | 0.014166 | 0.0 | 2.17 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.00046945 | 0.00046945 | 0.00046945 | 0.0 | 0.07 Other | | 0.05963 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 46 Dangerous builds = 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 : 748586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748586 -410.36737 -410.36737 66.273931 -150.0871 134.51942 214.38947 -410.36737 0 748600 -410.36769 -410.36769 26.102822 61.006635 10.429136 6.8726961 -410.36769 0 748700 -410.36774 -410.36774 0.19809114 0.34470576 0.073252987 0.17631467 -410.36774 0 748800 -410.36774 -410.36774 0.4529091 -0.38820469 0.64680179 1.1001302 -410.36774 0 748900 -410.36774 -410.36774 0.0089875556 0.14912119 0.017674671 -0.1398332 -410.36774 0 749000 -410.36774 -410.36774 -0.00066974183 -0.0007195806 -0.00075576699 -0.0005338779 -410.36774 0 749100 -410.36774 -410.36774 1.7584941e-06 2.6717711e-06 8.2077345e-07 1.7829379e-06 -410.36774 0 749159 -410.36774 -410.36774 1.1844084e-07 9.2481713e-08 1.3041832e-07 1.3242248e-07 -410.36774 0 Loop time of 0.995775 on 1 procs for 573 steps with 116 atoms 57.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.367369564 -410.367735879 -410.367735879 Force two-norm initial, final = 0.263813 1.81548e-10 Force max component initial, final = 0.183408 1.13281e-10 Final line search alpha, max atom move = 1 1.13281e-10 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87434 | 0.87434 | 0.87434 | 0.0 | 87.80 Neigh | 0.0097246 | 0.0097246 | 0.0097246 | 0.0 | 0.98 Comm | 0.015838 | 0.015838 | 0.015838 | 0.0 | 1.59 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00057483 | 0.00057483 | 0.00057483 | 0.0 | 0.06 Other | | 0.0952 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 749159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749159 -410.34803 -410.34803 75.044743 -21.45828 88.054113 158.53839 -410.34803 0 749200 -410.3482 -410.3482 -7.4866747 -6.861814 -25.476555 9.8783453 -410.3482 0 749300 -410.34821 -410.34821 -1.6183111 -2.4786355 -0.64145247 -1.7348452 -410.34821 0 749400 -410.34821 -410.34821 0.25437191 -1.4335441 0.31361006 1.8830498 -410.34821 0 749500 -410.34821 -410.34821 -0.31777619 -0.051079203 -0.83452714 -0.067722226 -410.34821 0 749600 -410.34821 -410.34821 0.025458587 0.22872794 -0.17565152 0.023299345 -410.34821 0 749700 -410.34821 -410.34821 -0.00013502846 0.018486739 -0.014874617 -0.0040172078 -410.34821 0 749800 -410.34821 -410.34821 -2.286077e-05 -0.0017471175 0.0020674672 -0.00038893203 -410.34821 0 749900 -410.34821 -410.34821 1.3891467e-06 -7.0182527e-05 -5.7213149e-05 0.00013156312 -410.34821 0 750000 -410.34821 -410.34821 -3.2572141e-08 -1.6441909e-07 2.5682159e-07 -1.9011892e-07 -410.34821 0 750100 -410.34821 -410.34821 -3.4298743e-08 4.9106096e-09 -5.9296462e-08 -4.8510378e-08 -410.34821 0 750146 -410.34821 -410.34821 1.2467108e-08 8.6000618e-09 1.662143e-08 1.217983e-08 -410.34821 0 Loop time of 2.01288 on 1 procs for 987 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.348028463 -410.348214618 -410.348214618 Force two-norm initial, final = 0.166318 1.91546e-11 Force max component initial, final = 0.135637 1.4221e-11 Final line search alpha, max atom move = 1 1.4221e-11 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7283 | 1.7283 | 1.7283 | 0.0 | 85.86 Neigh | 0.012424 | 0.012424 | 0.012424 | 0.0 | 0.62 Comm | 0.039686 | 0.039686 | 0.039686 | 0.0 | 1.97 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.01 Modify | 0.012287 | 0.012287 | 0.012287 | 0.0 | 0.61 Other | | 0.22 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 750146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750146 -410.33994 -410.33994 50.770228 -0.58085241 46.261497 106.63004 -410.33994 0 750200 -410.34 -410.34 1.3950916 1.3102557 1.3285949 1.5464241 -410.34 0 750300 -410.34 -410.34 -1.1148805 -2.1515716 0.79105291 -1.9841227 -410.34 0 750400 -410.34 -410.34 0.2425778 0.97689946 -0.31535196 0.066185895 -410.34 0 750500 -410.34 -410.34 -0.0020767053 -0.00062395635 0.0073690924 -0.012975252 -410.34 0 750600 -410.34 -410.34 -0.0013280736 -0.014509501 0.00058695916 0.0099383214 -410.34 0 750700 -410.34 -410.34 -6.2836685e-05 -8.9641007e-05 -4.1509724e-05 -5.7359323e-05 -410.34 0 750800 -410.34 -410.34 -1.1819954e-07 1.5593469e-07 -2.2978993e-07 -2.8074338e-07 -410.34 0 750900 -410.34 -410.34 5.5648122e-10 3.150459e-09 7.7882082e-10 -2.2598362e-09 -410.34 0 750952 -410.34 -410.34 -5.9590668e-09 -6.5277842e-09 -5.0305981e-09 -6.3188181e-09 -410.34 0 Loop time of 1.45345 on 1 procs for 806 steps with 116 atoms 61.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.339942791 -410.340004942 -410.340004942 Force two-norm initial, final = 0.103769 9.8519e-12 Force max component initial, final = 0.0912324 5.58542e-12 Final line search alpha, max atom move = 1 5.58542e-12 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.267 | 1.267 | 1.267 | 0.0 | 87.17 Neigh | 0.0089781 | 0.0089781 | 0.0089781 | 0.0 | 0.62 Comm | 0.044728 | 0.044728 | 0.044728 | 0.0 | 3.08 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00095439 | 0.00095439 | 0.00095439 | 0.0 | 0.07 Other | | 0.1316 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 18 Dangerous builds = 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 : 750952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750952 -410.34217 -410.34217 -14.372079 9.8684186 -20.304019 -32.680636 -410.34217 0 751000 -410.34218 -410.34218 -2.6054994 -1.9384154 -1.6992259 -4.1788568 -410.34218 0 751100 -410.34218 -410.34218 -0.93721661 -0.61019365 -1.8797948 -0.32166141 -410.34218 0 751200 -410.34218 -410.34218 -0.25299288 -0.28278357 -0.31472692 -0.16146815 -410.34218 0 751300 -410.34218 -410.34218 0.0011599817 -0.15909028 0.050954738 0.11161548 -410.34218 0 751400 -410.34218 -410.34218 0.0049093642 0.0030898457 0.0006744516 0.010963795 -410.34218 0 751422 -410.34218 -410.34218 0.0052332319 -0.0011459206 0.003061257 0.013784359 -410.34218 0 Loop time of 0.632967 on 1 procs for 470 steps with 116 atoms 76.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.342167243 -410.342181759 -410.342181759 Force two-norm initial, final = 0.037367 1.23147e-05 Force max component initial, final = 0.0279626 1.17943e-05 Final line search alpha, max atom move = 1 1.17943e-05 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52755 | 0.52755 | 0.52755 | 0.0 | 83.34 Neigh | 0.0042903 | 0.0042903 | 0.0042903 | 0.0 | 0.68 Comm | 0.02563 | 0.02563 | 0.02563 | 0.0 | 4.05 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00046515 | 0.00046515 | 0.00046515 | 0.0 | 0.07 Other | | 0.07491 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 751422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751422 -410.35537 -410.35537 -72.915505 23.719479 -82.053063 -160.41293 -410.35537 0 751500 -410.35552 -410.35552 -0.52605998 -1.2130894 1.1053825 -1.470473 -410.35552 0 751600 -410.35552 -410.35552 -0.24887954 -0.74184986 -0.38189036 0.37710159 -410.35552 0 751700 -410.35552 -410.35552 0.092199045 -0.23083446 0.23423662 0.27319498 -410.35552 0 751800 -410.35552 -410.35552 0.0089329422 -0.035285912 0.046907954 0.015176784 -410.35552 0 751900 -410.35552 -410.35552 -0.00010099338 -9.4005766e-05 -8.7677411e-05 -0.00012129697 -410.35552 0 752000 -410.35552 -410.35552 3.0908836e-11 5.4473301e-10 -7.0204062e-09 6.5683997e-09 -410.35552 0 752026 -410.35552 -410.35552 5.4756037e-09 -1.3121005e-08 7.6147009e-09 2.1933115e-08 -410.35552 0 Loop time of 0.998659 on 1 procs for 604 steps with 116 atoms 65.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.355374514 -410.355520351 -410.355520351 Force two-norm initial, final = 0.16282 2.35505e-11 Force max component initial, final = 0.137253 1.87666e-11 Final line search alpha, max atom move = 1 1.87666e-11 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84657 | 0.84657 | 0.84657 | 0.0 | 84.77 Neigh | 0.023491 | 0.023491 | 0.023491 | 0.0 | 2.35 Comm | 0.034388 | 0.034388 | 0.034388 | 0.0 | 3.44 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00067067 | 0.00067067 | 0.00067067 | 0.0 | 0.07 Other | | 0.09342 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 24 Dangerous builds = 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 : 752026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752026 -410.37905 -410.37905 -117.44219 64.755658 -147.22443 -269.85779 -410.37905 0 752100 -410.37945 -410.37945 -16.513182 -20.537475 -10.45571 -18.546363 -410.37945 0 752200 -410.37945 -410.37945 -0.33952834 -1.1713897 1.5092243 -1.3564196 -410.37945 0 752300 -410.37945 -410.37945 0.14089378 0.091696555 0.1816675 0.14931728 -410.37945 0 752400 -410.37945 -410.37945 0.010580556 -0.12333888 0.24926924 -0.094188693 -410.37945 0 752500 -410.37945 -410.37945 -0.00020132652 -9.434169e-05 -0.00019260669 -0.00031703118 -410.37945 0 752600 -410.37945 -410.37945 -2.0525467e-07 -2.3636861e-07 -8.6745189e-07 4.8805649e-07 -410.37945 0 752700 -410.37945 -410.37945 -3.1348409e-08 -6.8778288e-09 -5.6812305e-08 -3.0355093e-08 -410.37945 0 752779 -410.37945 -410.37945 3.4893039e-09 -3.1984132e-09 5.4203679e-09 8.2459571e-09 -410.37945 0 Loop time of 1.40029 on 1 procs for 753 steps with 116 atoms 59.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.379053286 -410.379452324 -410.379452324 Force two-norm initial, final = 0.280216 9.03322e-12 Force max component initial, final = 0.230882 7.05517e-12 Final line search alpha, max atom move = 1 7.05517e-12 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1903 | 1.1903 | 1.1903 | 0.0 | 85.01 Neigh | 0.017724 | 0.017724 | 0.017724 | 0.0 | 1.27 Comm | 0.040447 | 0.040447 | 0.040447 | 0.0 | 2.89 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00085068 | 0.00085068 | 0.00085068 | 0.0 | 0.06 Other | | 0.1508 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 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 : 752779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752779 -410.41092 -410.41092 -95.879942 226.84475 -192.12588 -322.3587 -410.41092 0 752800 -410.41147 -410.41147 19.26278 54.065654 14.520384 -10.797699 -410.41147 0 752900 -410.41151 -410.41151 0.39587962 1.0276248 0.38149208 -0.22147801 -410.41151 0 753000 -410.41151 -410.41151 -1.0855652 -1.5695509 -0.20846142 -1.4786832 -410.41151 0 753100 -410.41151 -410.41151 0.047235453 -0.48081065 0.40979782 0.21271919 -410.41151 0 753200 -410.41151 -410.41151 -0.1889643 -0.21686341 -0.31894132 -0.031088176 -410.41151 0 753285 -410.41151 -410.41151 0.0010822012 0.007138758 -0.0025942278 -0.0012979266 -410.41151 0 Loop time of 0.990494 on 1 procs for 506 steps with 116 atoms 54.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.410918141 -410.411510443 -410.411510443 Force two-norm initial, final = 0.386826 7.50108e-06 Force max component initial, final = 0.275775 6.10556e-06 Final line search alpha, max atom move = 1 6.10556e-06 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83457 | 0.83457 | 0.83457 | 0.0 | 84.26 Neigh | 0.027435 | 0.027435 | 0.027435 | 0.0 | 2.77 Comm | 0.028169 | 0.028169 | 0.028169 | 0.0 | 2.84 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00054717 | 0.00054717 | 0.00054717 | 0.0 | 0.06 Other | | 0.09967 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 753285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753285 -410.44712 -410.44712 -107.08909 287.13789 -240.79615 -367.60902 -410.44712 0 753300 -410.44779 -410.44779 -26.224805 -18.14024 -50.276094 -10.25808 -410.44779 0 753400 -410.4479 -410.4479 0.68280933 -2.8181547 3.9506135 0.91596926 -410.4479 0 753500 -410.4479 -410.4479 0.62984831 1.1416604 0.35285623 0.39502831 -410.4479 0 753600 -410.4479 -410.4479 -0.03789251 -0.21942292 0.32404772 -0.21830233 -410.4479 0 753700 -410.4479 -410.4479 -0.040644416 -0.021424061 -0.057156171 -0.043353016 -410.4479 0 753800 -410.4479 -410.4479 1.9292702e-05 -0.00011035663 -0.00022217328 0.00039040802 -410.4479 0 753900 -410.4479 -410.4479 2.3596363e-05 1.2136446e-05 1.5442364e-05 4.3210279e-05 -410.4479 0 754000 -410.4479 -410.4479 -1.409346e-08 6.8961363e-08 -2.0012902e-07 8.8887278e-08 -410.4479 0 754100 -410.4479 -410.4479 1.5176647e-08 1.3768866e-08 2.1628341e-08 1.0132734e-08 -410.4479 0 754200 -410.4479 -410.4479 9.4198901e-09 3.3789681e-09 2.9692315e-08 -4.8116125e-09 -410.4479 0 754204 -410.4479 -410.4479 1.8828545e-08 3.2240669e-08 2.0342248e-09 2.2210742e-08 -410.4479 0 Loop time of 1.72043 on 1 procs for 919 steps with 116 atoms 56.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.44711782 -410.447903099 -410.447903099 Force two-norm initial, final = 0.461801 3.37771e-11 Force max component initial, final = 0.314462 2.75705e-11 Final line search alpha, max atom move = 1 2.75705e-11 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4819 | 1.4819 | 1.4819 | 0.0 | 86.14 Neigh | 0.028574 | 0.028574 | 0.028574 | 0.0 | 1.66 Comm | 0.043794 | 0.043794 | 0.043794 | 0.0 | 2.55 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00094986 | 0.00094986 | 0.00094986 | 0.0 | 0.06 Other | | 0.165 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 754204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754204 -410.48355 -410.48355 -120.16967 322.66359 -285.71511 -397.45748 -410.48355 0 754300 -410.48449 -410.48449 -11.382635 -29.297962 -7.5155669 2.6656242 -410.48449 0 754400 -410.4845 -410.4845 0.017421574 1.418401 -0.91644927 -0.44968701 -410.4845 0 754500 -410.4845 -410.4845 -0.13297668 -0.21301492 1.0968024 -1.2827175 -410.4845 0 754600 -410.4845 -410.4845 0.018726266 0.051132334 0.084694106 -0.079647641 -410.4845 0 754700 -410.4845 -410.4845 0.0075762866 0.022082725 0.01046792 -0.0098217854 -410.4845 0 754800 -410.4845 -410.4845 0.003361127 0.011281464 0.0025920307 -0.0037901137 -410.4845 0 754833 -410.4845 -410.4845 0.00087416741 -0.0074401152 -0.0028982181 0.012960836 -410.4845 0 Loop time of 0.828553 on 1 procs for 629 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.483552118 -410.484497995 -410.484497995 Force two-norm initial, final = 0.513781 1.34602e-05 Force max component initial, final = 0.339966 1.10873e-05 Final line search alpha, max atom move = 1 1.10873e-05 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70374 | 0.70374 | 0.70374 | 0.0 | 84.94 Neigh | 0.02478 | 0.02478 | 0.02478 | 0.0 | 2.99 Comm | 0.020449 | 0.020449 | 0.020449 | 0.0 | 2.47 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00067449 | 0.00067449 | 0.00067449 | 0.0 | 0.08 Other | | 0.07878 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 53 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 754833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754833 -410.51608 -410.51608 -108.08043 352.86666 -319.52526 -357.58269 -410.51608 0 754900 -410.51681 -410.51681 -11.176506 9.6361265 -31.740228 -11.425416 -410.51681 0 755000 -410.51685 -410.51685 -0.086589091 3.7243048 -0.010627458 -3.9734446 -410.51685 0 755100 -410.51685 -410.51685 -0.62320892 1.0967259 -2.4751819 -0.49117079 -410.51685 0 755200 -410.51685 -410.51685 0.013697065 0.73660035 -0.34912878 -0.34638037 -410.51685 0 755300 -410.51685 -410.51685 -0.090069912 -0.082328205 -0.086825068 -0.10105646 -410.51685 0 755400 -410.51685 -410.51685 -0.044472171 -0.0044001374 -0.074641548 -0.054374829 -410.51685 0 755414 -410.51685 -410.51685 -0.015137266 0.039458036 -0.094780282 0.0099104472 -410.51685 0 Loop time of 0.869354 on 1 procs for 581 steps with 116 atoms 75.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.516080915 -410.516852369 -410.516852369 Force two-norm initial, final = 0.518701 9.16409e-05 Force max component initial, final = 0.305824 8.10706e-05 Final line search alpha, max atom move = 1 8.10706e-05 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72926 | 0.72926 | 0.72926 | 0.0 | 83.89 Neigh | 0.050869 | 0.050869 | 0.050869 | 0.0 | 5.85 Comm | 0.020383 | 0.020383 | 0.020383 | 0.0 | 2.34 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00062299 | 0.00062299 | 0.00062299 | 0.0 | 0.07 Other | | 0.06808 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 102 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 755414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755414 -410.53871 -410.53871 -58.2582 374.68265 -335.93109 -213.52616 -410.53871 0 755500 -410.5391 -410.5391 -3.2976404 -11.695164 8.0489722 -6.2467296 -410.5391 0 755600 -410.53911 -410.53911 1.4839906 2.8072746 3.9828476 -2.3381506 -410.53911 0 755700 -410.53911 -410.53911 -0.031779658 -0.1246159 -0.015201962 0.044478886 -410.53911 0 755800 -410.53911 -410.53911 0.0023601563 0.010908408 -0.0061254069 0.0022974683 -410.53911 0 755900 -410.53911 -410.53911 -5.7851934e-05 -0.00051825422 7.4579517e-05 0.0002701189 -410.53911 0 755919 -410.53911 -410.53911 2.6292338e-07 -5.350214e-06 5.7337816e-06 4.0520246e-07 -410.53911 0 Loop time of 0.640852 on 1 procs for 505 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.538714471 -410.539107515 -410.539107515 Force two-norm initial, final = 0.472233 1.21792e-08 Force max component initial, final = 0.320417 4.90438e-09 Final line search alpha, max atom move = 1 4.90438e-09 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55213 | 0.55213 | 0.55213 | 0.0 | 86.16 Neigh | 0.022601 | 0.022601 | 0.022601 | 0.0 | 3.53 Comm | 0.015418 | 0.015418 | 0.015418 | 0.0 | 2.41 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00051665 | 0.00051665 | 0.00051665 | 0.0 | 0.08 Other | | 0.05009 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 49 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 : 755919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755919 -410.54493 -410.54493 -2.1637494 362.29408 -338.68391 -30.101426 -410.54493 0 756000 -410.54504 -410.54504 0.51501063 0.70696834 0.4808076 0.35725596 -410.54504 0 756100 -410.54504 -410.54504 0.64461998 0.89834314 0.21056634 0.82495047 -410.54504 0 756200 -410.54504 -410.54504 0.071238007 0.029091901 0.048544068 0.13607805 -410.54504 0 756300 -410.54504 -410.54504 -0.26418192 -0.23565691 -0.25900311 -0.29788575 -410.54504 0 756400 -410.54504 -410.54504 -4.6281215e-05 -0.00010144549 -0.0021424081 0.00210501 -410.54504 0 756500 -410.54504 -410.54504 -2.3290632e-06 -9.4053395e-06 -1.0224797e-05 1.2642947e-05 -410.54504 0 756600 -410.54504 -410.54504 3.1622266e-08 1.7218887e-08 -6.5103607e-09 8.4158271e-08 -410.54504 0 756620 -410.54504 -410.54504 8.5226114e-09 8.4716287e-08 8.0155671e-08 -1.3930412e-07 -410.54504 0 Loop time of 1.32787 on 1 procs for 701 steps with 116 atoms 53.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.544930937 -410.545040259 -410.545040259 Force two-norm initial, final = 0.425356 1.71065e-10 Force max component initial, final = 0.309806 1.19125e-10 Final line search alpha, max atom move = 1 1.19125e-10 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1436 | 1.1436 | 1.1436 | 0.0 | 86.13 Neigh | 0.0069649 | 0.0069649 | 0.0069649 | 0.0 | 0.52 Comm | 0.051157 | 0.051157 | 0.051157 | 0.0 | 3.85 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00074172 | 0.00074172 | 0.00074172 | 0.0 | 0.06 Other | | 0.1252 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 12 Dangerous builds = 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 : 756620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756620 -410.52933 -410.52933 63.785367 322.02755 -325.54028 194.86882 -410.52933 0 756700 -410.52969 -410.52969 0.60997477 -0.47343035 1.5037979 0.79955682 -410.52969 0 756800 -410.5297 -410.5297 -1.0179283 -0.92829388 -0.76795661 -1.3575346 -410.5297 0 756900 -410.5297 -410.5297 0.039975689 0.068996084 0.047912859 0.0030181234 -410.5297 0 757000 -410.5297 -410.5297 -0.0029256229 -0.0027891846 -0.0027557014 -0.0032319826 -410.5297 0 757012 -410.5297 -410.5297 -6.0844432e-05 -0.0023491001 0.0023739411 -0.00020737432 -410.5297 0 Loop time of 0.36585 on 1 procs for 392 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 = -410.529334656 -410.529700348 -410.529700348 Force two-norm initial, final = 0.429703 3.05501e-06 Force max component initial, final = 0.278376 2.03071e-06 Final line search alpha, max atom move = 1 2.03071e-06 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31517 | 0.31517 | 0.31517 | 0.0 | 86.15 Neigh | 0.0089648 | 0.0089648 | 0.0089648 | 0.0 | 2.45 Comm | 0.010299 | 0.010299 | 0.010299 | 0.0 | 2.82 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 0.11 Other | | 0.03096 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 22 Dangerous builds = 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 : 757012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757012 -410.48877 -410.48877 142.46282 251.67345 -291.42471 467.13972 -410.48877 0 757100 -410.48991 -410.48991 -0.47649159 -3.2764921 -3.7467756 5.5937929 -410.48991 0 757200 -410.48992 -410.48992 -0.39316602 0.21887638 -0.20614034 -1.1922341 -410.48992 0 757300 -410.48992 -410.48992 -0.33446057 -0.11461329 0.022087874 -0.91085629 -410.48992 0 757400 -410.48992 -410.48992 -0.087783671 0.27696626 -0.099880599 -0.44043667 -410.48992 0 757500 -410.48992 -410.48992 8.2870192e-05 -0.00057659028 -0.00076262658 0.0015878274 -410.48992 0 757600 -410.48992 -410.48992 0.00020467721 6.6000758e-05 0.0005346655 1.3365365e-05 -410.48992 0 757700 -410.48992 -410.48992 -1.1151016e-05 2.719326e-05 -2.4679069e-05 -3.5967238e-05 -410.48992 0 757800 -410.48992 -410.48992 1.1247916e-08 8.4620974e-08 -3.4855914e-08 -1.6021312e-08 -410.48992 0 757900 -410.48992 -410.48992 -2.026811e-09 -1.3938327e-10 -1.2330308e-10 -5.8177465e-09 -410.48992 0 758000 -410.48992 -410.48992 -1.4611445e-09 -1.2880073e-09 -3.1969597e-09 1.0153357e-10 -410.48992 0 758100 -410.48992 -410.48992 -4.3277031e-10 -2.2442694e-09 -5.8499272e-09 6.7958857e-09 -410.48992 0 758105 -410.48992 -410.48992 -5.0192371e-09 -4.8146961e-09 -7.9667234e-09 -2.2762919e-09 -410.48992 0 Loop time of 1.63471 on 1 procs for 1093 steps with 116 atoms 65.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.488773882 -410.489917817 -410.489917817 Force two-norm initial, final = 0.53319 8.25418e-12 Force max component initial, final = 0.399483 6.81549e-12 Final line search alpha, max atom move = 1 6.81549e-12 Iterations, force evaluations = 1093 2186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.445 | 1.445 | 1.445 | 0.0 | 88.40 Neigh | 0.015218 | 0.015218 | 0.015218 | 0.0 | 0.93 Comm | 0.03037 | 0.03037 | 0.03037 | 0.0 | 1.86 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.01 Modify | 0.0010924 | 0.0010924 | 0.0010924 | 0.0 | 0.07 Other | | 0.1428 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 36 Dangerous builds = 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 : 758105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758105 -410.42419 -410.42419 194.30989 146.41522 -247.01673 683.53117 -410.42419 0 758200 -410.42663 -410.42663 0.70986976 -5.5162272 2.090607 5.5552294 -410.42663 0 758300 -410.42663 -410.42663 -0.65236839 -0.70511422 0.017089442 -1.2690804 -410.42663 0 758400 -410.42663 -410.42663 0.023827915 0.00066380501 0.027235681 0.043584261 -410.42663 0 758500 -410.42663 -410.42663 -0.0015623301 -0.0015316127 -0.0015646539 -0.0015907237 -410.42663 0 758600 -410.42663 -410.42663 3.0015516e-08 -6.3126878e-07 -3.8635635e-07 1.1076717e-06 -410.42663 0 758700 -410.42663 -410.42663 1.9152387e-08 1.3539565e-08 2.2894782e-08 2.1022815e-08 -410.42663 0 758800 -410.42663 -410.42663 -2.6291284e-09 -4.5754743e-09 -3.6850364e-09 3.731254e-10 -410.42663 0 758900 -410.42663 -410.42663 1.2362728e-09 2.2508817e-09 1.6702132e-09 -2.1227643e-10 -410.42663 0 758903 -410.42663 -410.42663 1.2450019e-09 1.2008502e-09 1.518484e-09 1.0156716e-09 -410.42663 0 Loop time of 1.71493 on 1 procs for 798 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.424189915 -410.426634676 -410.426634676 Force two-norm initial, final = 0.664705 2.57519e-12 Force max component initial, final = 0.584603 1.29917e-12 Final line search alpha, max atom move = 1 1.29917e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4945 | 1.4945 | 1.4945 | 0.0 | 87.15 Neigh | 0.040675 | 0.040675 | 0.040675 | 0.0 | 2.37 Comm | 0.040858 | 0.040858 | 0.040858 | 0.0 | 2.38 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00086999 | 0.00086999 | 0.00086999 | 0.0 | 0.05 Other | | 0.1378 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 54 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 758903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758903 -410.33887 -410.33887 259.88498 52.223113 -196.18519 923.61702 -410.33887 0 759000 -410.34307 -410.34307 -5.8992594 -7.080824 -5.030535 -5.5864191 -410.34307 0 759100 -410.34308 -410.34308 -1.1013134 -1.5908483 -0.27119497 -1.4418969 -410.34308 0 759200 -410.34308 -410.34308 0.59851733 0.78102047 0.6163373 0.39819423 -410.34308 0 759300 -410.34308 -410.34308 0.0079104563 0.071658486 -0.00093038338 -0.046996734 -410.34308 0 759400 -410.34308 -410.34308 -0.010278544 -0.0062258848 -0.0095504912 -0.015059255 -410.34308 0 759500 -410.34308 -410.34308 0.00025144883 0.00025770084 0.00017930658 0.00031733907 -410.34308 0 759600 -410.34308 -410.34308 -2.2323121e-06 -1.5450922e-06 -2.5074995e-06 -2.6443446e-06 -410.34308 0 759700 -410.34308 -410.34308 1.3168751e-09 -2.3851999e-09 4.8863683e-09 1.4494568e-09 -410.34308 0 759740 -410.34308 -410.34308 1.1732297e-09 1.0150893e-08 -2.617664e-09 -4.0135403e-09 -410.34308 0 Loop time of 1.12177 on 1 procs for 837 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.338874651 -410.343080988 -410.343080988 Force two-norm initial, final = 0.850796 1.33056e-11 Force max component initial, final = 0.790058 8.68563e-12 Final line search alpha, max atom move = 1 8.68563e-12 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92659 | 0.92659 | 0.92659 | 0.0 | 82.60 Neigh | 0.067883 | 0.067883 | 0.067883 | 0.0 | 6.05 Comm | 0.042992 | 0.042992 | 0.042992 | 0.0 | 3.83 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.01 Modify | 0.00089431 | 0.00089431 | 0.00089431 | 0.0 | 0.08 Other | | 0.08324 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 759740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759740 -410.23988 -410.23988 308.22357 -35.222494 -145.80889 1105.7021 -410.23988 0 759800 -410.24554 -410.24554 18.092661 28.049739 12.650798 13.577446 -410.24554 0 759900 -410.24564 -410.24564 0.041001112 0.10714045 0.0078837753 0.0079791129 -410.24564 0 760000 -410.24564 -410.24564 0.24800797 0.64087805 -0.1538641 0.25700995 -410.24564 0 760100 -410.24564 -410.24564 2.0621042 1.232774 4.8789642 0.074574411 -410.24564 0 760200 -410.24564 -410.24564 -4.9645394e-05 0.0045071793 -0.0041321876 -0.00052392788 -410.24564 0 760300 -410.24564 -410.24564 0.0016327605 0.0014954492 0.0018263523 0.0015764799 -410.24564 0 760400 -410.24564 -410.24564 6.9583979e-06 4.3584514e-05 -2.3325298e-07 -2.2476067e-05 -410.24564 0 760500 -410.24564 -410.24564 -9.8667821e-08 -2.5282449e-07 5.2028546e-07 -5.6346444e-07 -410.24564 0 760529 -410.24564 -410.24564 6.1444914e-09 3.5665017e-09 6.6308815e-09 8.2360911e-09 -410.24564 0 Loop time of 0.940878 on 1 procs for 789 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.239879175 -410.245638365 -410.245638365 Force two-norm initial, final = 1.0037 1.25254e-11 Force max component initial, final = 0.946007 7.04481e-12 Final line search alpha, max atom move = 1 7.04481e-12 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75029 | 0.75029 | 0.75029 | 0.0 | 79.74 Neigh | 0.079542 | 0.079542 | 0.079542 | 0.0 | 8.45 Comm | 0.023945 | 0.023945 | 0.023945 | 0.0 | 2.54 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00081801 | 0.00081801 | 0.00081801 | 0.0 | 0.09 Other | | 0.08612 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 760529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760529 -410.13538 -410.13538 373.0649 -48.17854 -67.289764 1234.663 -410.13538 0 760600 -410.14228 -410.14228 8.694017 21.546191 -13.76279 18.29865 -410.14228 0 760700 -410.14246 -410.14246 2.2877929 1.9062786 3.7142657 1.2428343 -410.14246 0 760800 -410.14246 -410.14246 0.74972427 3.1553227 1.7021028 -2.6082527 -410.14246 0 760900 -410.14246 -410.14246 -0.23231931 0.13162011 0.20499244 -1.0335705 -410.14246 0 761000 -410.14246 -410.14246 -0.033999905 -0.048954454 -0.027665597 -0.025379663 -410.14246 0 761049 -410.14246 -410.14246 -0.0077986177 0.0018566123 0.017618379 -0.042870844 -410.14246 0 Loop time of 1.17037 on 1 procs for 520 steps with 116 atoms 51.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.135377133 -410.142461571 -410.142461571 Force two-norm initial, final = 1.11241 4.11238e-05 Force max component initial, final = 1.05661 3.66802e-05 Final line search alpha, max atom move = 1 3.66802e-05 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9536 | 0.9536 | 0.9536 | 0.0 | 81.48 Neigh | 0.056875 | 0.056875 | 0.056875 | 0.0 | 4.86 Comm | 0.04649 | 0.04649 | 0.04649 | 0.0 | 3.97 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00055981 | 0.00055981 | 0.00055981 | 0.0 | 0.05 Other | | 0.1127 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 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 : 761049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761049 -410.03274 -410.03274 341.91757 -154.08612 -65.668998 1245.5078 -410.03274 0 761100 -410.0397 -410.0397 -7.8720998 -18.276879 -5.2682726 -0.071147731 -410.0397 0 761200 -410.03994 -410.03994 -5.5860589 4.2697521 -6.9399046 -14.088024 -410.03994 0 761300 -410.03995 -410.03995 0.96892447 1.4952932 0.31227453 1.0992057 -410.03995 0 761400 -410.03995 -410.03995 0.45878572 0.63627997 0.28854379 0.45153339 -410.03995 0 761500 -410.03995 -410.03995 -0.0048859026 -0.02348142 -0.0094226212 0.018246334 -410.03995 0 761600 -410.03995 -410.03995 -0.036457471 -0.026514733 -0.031309765 -0.051547916 -410.03995 0 761700 -410.03995 -410.03995 2.9344729e-05 0.0011551346 -0.0005815297 -0.00048557076 -410.03995 0 761800 -410.03995 -410.03995 -0.00015426694 -0.0001578918 -0.00015488564 -0.00015002337 -410.03995 0 761900 -410.03995 -410.03995 3.486534e-08 4.8396137e-09 1.2352248e-07 -2.3766069e-08 -410.03995 0 761957 -410.03995 -410.03995 -8.0931805e-10 -7.1081495e-10 -2.6983411e-10 -1.4473051e-09 -410.03995 0 Loop time of 1.59577 on 1 procs for 908 steps with 116 atoms 60.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.0327383 -410.039945847 -410.039945847 Force two-norm initial, final = 1.12743 2.98919e-12 Force max component initial, final = 1.06627 1.23873e-12 Final line search alpha, max atom move = 1 1.23873e-12 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3628 | 1.3628 | 1.3628 | 0.0 | 85.40 Neigh | 0.054445 | 0.054445 | 0.054445 | 0.0 | 3.41 Comm | 0.06838 | 0.06838 | 0.06838 | 0.0 | 4.29 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.01 Modify | 0.00093365 | 0.00093365 | 0.00093365 | 0.0 | 0.06 Other | | 0.1091 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 86 Dangerous builds = 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 : 761957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761957 -409.93585 -409.93585 349.40656 -145.77125 -24.737143 1218.7281 -409.93585 0 762000 -409.94209 -409.94209 -8.483489 -13.178697 -6.5008063 -5.7709635 -409.94209 0 762100 -409.9423 -409.9423 2.7380166 -3.2731835 2.4994703 8.9877632 -409.9423 0 762200 -409.94231 -409.94231 0.10096109 0.94332337 -1.6052305 0.96479043 -409.94231 0 762300 -409.94231 -409.94231 -0.12063745 0.56485204 -0.79965102 -0.12711338 -409.94231 0 762400 -409.94231 -409.94231 0.058780852 0.044755066 0.075542135 0.056045357 -409.94231 0 762407 -409.94231 -409.94231 -0.0021196082 0.0080348839 -0.014078837 -0.00031487106 -409.94231 0 Loop time of 1.00604 on 1 procs for 450 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.935849824 -409.942307614 -409.942307614 Force two-norm initial, final = 1.10095 3.17777e-05 Force max component initial, final = 1.0437 1.20606e-05 Final line search alpha, max atom move = 1 1.20606e-05 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7867 | 0.7867 | 0.7867 | 0.0 | 78.20 Neigh | 0.059135 | 0.059135 | 0.059135 | 0.0 | 5.88 Comm | 0.015285 | 0.015285 | 0.015285 | 0.0 | 1.52 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 0.05 Other | | 0.1444 | | | 14.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 762407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762407 -409.93108 -409.93108 47.706226 23.292164 -26.647274 146.47379 -409.93108 0 762500 -409.93118 -409.93118 -3.3524685 -4.9290819 -2.3691051 -2.7592185 -409.93118 0 762600 -409.93118 -409.93118 -0.17304315 -0.15492074 -0.26169716 -0.10251153 -409.93118 0 762700 -409.93118 -409.93118 -0.00030402701 0.0013666597 0.00010781093 -0.0023865517 -409.93118 0 762800 -409.93118 -409.93118 -5.2964504e-06 -3.5685654e-06 -4.1547943e-06 -8.1659914e-06 -409.93118 0 762862 -409.93118 -409.93118 -2.7894878e-09 -4.0603806e-09 -3.4079896e-09 -9.0009328e-10 -409.93118 0 Loop time of 0.755651 on 1 procs for 455 steps with 116 atoms 61.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.93107979 -409.93117779 -409.93117779 Force two-norm initial, final = 0.134832 1.27516e-11 Force max component initial, final = 0.125479 3.47853e-12 Final line search alpha, max atom move = 1 3.47853e-12 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64548 | 0.64548 | 0.64548 | 0.0 | 85.42 Neigh | 0.0066924 | 0.0066924 | 0.0066924 | 0.0 | 0.89 Comm | 0.025288 | 0.025288 | 0.025288 | 0.0 | 3.35 Output | 9.1553e-05 | 9.1553e-05 | 9.1553e-05 | 0.0 | 0.01 Modify | 0.00044823 | 0.00044823 | 0.00044823 | 0.0 | 0.06 Other | | 0.07765 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 762862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762862 -409.83594 -409.83594 307.96579 -190.17209 -24.467583 1138.537 -409.83594 0 762900 -409.84112 -409.84112 82.5955 114.24783 37.774402 95.764266 -409.84112 0 763000 -409.84142 -409.84142 12.732232 17.391467 6.3273608 14.477868 -409.84142 0 763100 -409.84143 -409.84143 0.43986146 1.1323201 0.6192731 -0.43200884 -409.84143 0 763200 -409.84143 -409.84143 0.7400387 0.6106395 0.040723678 1.5687529 -409.84143 0 763300 -409.84143 -409.84143 0.034454067 -0.010699712 0.038910784 0.075151128 -409.84143 0 763400 -409.84143 -409.84143 0.0058798212 0.035024852 -0.0038480666 -0.013537322 -409.84143 0 763440 -409.84143 -409.84143 -0.092792265 -0.08176328 -0.13233251 -0.064281006 -409.84143 0 Loop time of 0.724379 on 1 procs for 578 steps with 116 atoms 80.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.835939735 -409.84143316 -409.84143316 Force two-norm initial, final = 1.03356 0.000149459 Force max component initial, final = 0.975391 0.000113401 Final line search alpha, max atom move = 1 0.000113401 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62337 | 0.62337 | 0.62337 | 0.0 | 86.06 Neigh | 0.035887 | 0.035887 | 0.035887 | 0.0 | 4.95 Comm | 0.017226 | 0.017226 | 0.017226 | 0.0 | 2.38 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00054502 | 0.00054502 | 0.00054502 | 0.0 | 0.08 Other | | 0.04722 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 74 Dangerous builds = 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 : 763440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763440 -409.75735 -409.75735 277.6744 -181.30176 -8.0696068 1022.3946 -409.75735 0 763500 -409.76167 -409.76167 -91.138959 -63.243126 -154.21181 -55.961938 -409.76167 0 763600 -409.76172 -409.76172 0.70206512 1.0065085 0.59858183 0.50110501 -409.76172 0 763700 -409.76172 -409.76172 0.04398489 0.00065185419 0.065890687 0.065412129 -409.76172 0 763751 -409.76172 -409.76172 0.010033133 -0.01567118 0.026531207 0.019239372 -409.76172 0 Loop time of 0.321018 on 1 procs for 311 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.757350066 -409.761724743 -409.761724743 Force two-norm initial, final = 0.92879 3.67933e-05 Force max component initial, final = 0.876156 2.27419e-05 Final line search alpha, max atom move = 1 2.27419e-05 Iterations, force evaluations = 311 622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26087 | 0.26087 | 0.26087 | 0.0 | 81.26 Neigh | 0.024153 | 0.024153 | 0.024153 | 0.0 | 7.52 Comm | 0.0097084 | 0.0097084 | 0.0097084 | 0.0 | 3.02 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.02 Modify | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.09 Other | | 0.02595 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 55 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 : 763751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763751 -409.69023 -409.69023 241.12813 -159.97716 2.2082321 881.15333 -409.69023 0 763800 -409.69342 -409.69342 -2.8832521 -10.140881 -27.424592 28.915716 -409.69342 0 763900 -409.6935 -409.6935 -2.4238504 1.7239861 -0.32000595 -8.6755314 -409.6935 0 764000 -409.69351 -409.69351 0.90676602 -0.068826487 -1.2806463 4.0697708 -409.69351 0 764100 -409.69351 -409.69351 0.092297869 0.2097335 -0.056915964 0.12407607 -409.69351 0 764200 -409.69351 -409.69351 6.1410948e-05 -7.0516058e-05 -0.0040400634 0.0042948123 -409.69351 0 764300 -409.69351 -409.69351 -5.0056402e-08 -2.9788457e-06 -3.9250346e-06 6.753711e-06 -409.69351 0 764400 -409.69351 -409.69351 -5.8586167e-09 -5.1559355e-08 4.3494643e-08 -9.5111371e-09 -409.69351 0 764500 -409.69351 -409.69351 1.1204066e-09 4.9044443e-09 -5.5639731e-09 4.0207485e-09 -409.69351 0 764600 -409.69351 -409.69351 -4.1488304e-10 -7.5498184e-10 -1.9464907e-11 -4.7020238e-10 -409.69351 0 764609 -409.69351 -409.69351 -5.1106728e-09 -9.8935057e-09 -2.2407505e-09 -3.1977624e-09 -409.69351 0 Loop time of 1.72307 on 1 procs for 858 steps with 116 atoms 51.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.690231119 -409.693506151 -409.693506151 Force two-norm initial, final = 0.800585 9.22517e-12 Force max component initial, final = 0.755329 8.48415e-12 Final line search alpha, max atom move = 1 8.48415e-12 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4947 | 1.4947 | 1.4947 | 0.0 | 86.75 Neigh | 0.045902 | 0.045902 | 0.045902 | 0.0 | 2.66 Comm | 0.046375 | 0.046375 | 0.046375 | 0.0 | 2.69 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.01 Modify | 0.00090528 | 0.00090528 | 0.00090528 | 0.0 | 0.05 Other | | 0.135 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19523 ave 19523 max 19523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19523 Ave neighs/atom = 168.302 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 : 764609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764609 -409.63586 -409.63586 228.50337 -119.67552 66.1158 739.06983 -409.63586 0 764700 -409.63817 -409.63817 -0.94756441 -2.9649973 -1.34461 1.4669141 -409.63817 0 764800 -409.63817 -409.63817 -0.60451717 -0.45533554 -0.1452788 -1.2129372 -409.63817 0 764900 -409.63817 -409.63817 -0.52430781 -0.67608824 -0.72972742 -0.16710778 -409.63817 0 765000 -409.63817 -409.63817 0.15400931 0.598202 -0.033074163 -0.10309992 -409.63817 0 765100 -409.63817 -409.63817 0.55586528 0.22125248 0.86225109 0.58409228 -409.63817 0 765200 -409.63817 -409.63817 0.2573578 0.22075865 0.34815835 0.2031564 -409.63817 0 765300 -409.63817 -409.63817 0.066069045 0.21462231 0.063076196 -0.079491375 -409.63817 0 765400 -409.63817 -409.63817 0.00052718333 -0.0061602804 0.0092511846 -0.0015093542 -409.63817 0 765500 -409.63817 -409.63817 -6.5829656e-05 -4.409708e-05 -6.0425434e-05 -9.2966453e-05 -409.63817 0 765523 -409.63817 -409.63817 3.9782704e-05 1.7052369e-05 2.5633013e-05 7.6662729e-05 -409.63817 0 Loop time of 0.952733 on 1 procs for 914 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.635858304 -409.638173613 -409.638173613 Force two-norm initial, final = 0.671654 9.32605e-08 Force max component initial, final = 0.6337 6.57297e-08 Final line search alpha, max atom move = 1 6.57297e-08 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82041 | 0.82041 | 0.82041 | 0.0 | 86.11 Neigh | 0.035165 | 0.035165 | 0.035165 | 0.0 | 3.69 Comm | 0.024049 | 0.024049 | 0.024049 | 0.0 | 2.52 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.02 Modify | 0.00081682 | 0.00081682 | 0.00081682 | 0.0 | 0.09 Other | | 0.07211 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 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 : 765523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765523 -409.59447 -409.59447 149.49421 -100.52392 3.4369214 545.56963 -409.59447 0 765600 -409.59571 -409.59571 -4.2523261 -13.494384 12.245273 -11.507868 -409.59571 0 765700 -409.59573 -409.59573 0.20936727 -0.2008501 1.050227 -0.22127505 -409.59573 0 765800 -409.59573 -409.59573 0.35807372 0.47698067 0.39461195 0.20262853 -409.59573 0 765900 -409.59573 -409.59573 -0.21205542 -0.082801154 -0.031581655 -0.52178347 -409.59573 0 766000 -409.59573 -409.59573 0.054765534 0.031258251 0.16534867 -0.032310316 -409.59573 0 766042 -409.59573 -409.59573 0.094302064 0.12407868 0.07028684 0.088540676 -409.59573 0 Loop time of 0.598322 on 1 procs for 519 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.594465589 -409.595730772 -409.595730772 Force two-norm initial, final = 0.495581 0.000144625 Force max component initial, final = 0.467899 0.00010644 Final line search alpha, max atom move = 1 0.00010644 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50872 | 0.50872 | 0.50872 | 0.0 | 85.02 Neigh | 0.029113 | 0.029113 | 0.029113 | 0.0 | 4.87 Comm | 0.015767 | 0.015767 | 0.015767 | 0.0 | 2.64 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00049257 | 0.00049257 | 0.00049257 | 0.0 | 0.08 Other | | 0.04413 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 766042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766042 -409.56539 -409.56539 106.1006 -63.836407 6.5946393 375.54356 -409.56539 0 766100 -409.56597 -409.56597 20.372402 33.058937 31.973992 -3.9157243 -409.56597 0 766200 -409.56599 -409.56599 -4.20638 3.2346866 -9.3547715 -6.4990551 -409.56599 0 766300 -409.56599 -409.56599 -0.18930087 -0.19621529 -0.19593695 -0.17575036 -409.56599 0 766400 -409.56599 -409.56599 -0.0041137835 -0.0028538182 -0.0034958012 -0.005991731 -409.56599 0 766477 -409.56599 -409.56599 6.8672462e-06 -6.8381717e-05 7.0244653e-05 1.8738803e-05 -409.56599 0 Loop time of 1.02457 on 1 procs for 435 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.565385523 -409.56599349 -409.56599349 Force two-norm initial, final = 0.340511 4.4794e-07 Force max component initial, final = 0.322132 1.18732e-07 Final line search alpha, max atom move = 1 1.18732e-07 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84554 | 0.84554 | 0.84554 | 0.0 | 82.53 Neigh | 0.052311 | 0.052311 | 0.052311 | 0.0 | 5.11 Comm | 0.051997 | 0.051997 | 0.051997 | 0.0 | 5.08 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 0.05 Other | | 0.07412 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 766477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766477 -409.54943 -409.54943 73.348833 38.677321 -30.765486 212.13466 -409.54943 0 766500 -409.54962 -409.54962 17.158329 36.743274 -10.109046 24.840758 -409.54962 0 766600 -409.54964 -409.54964 3.4446192 5.3163128 3.8048804 1.2126644 -409.54964 0 766700 -409.54964 -409.54964 0.74128823 2.3991045 -0.17915391 0.0039141513 -409.54964 0 766800 -409.54964 -409.54964 0.42409251 0.43158047 0.04879544 0.79190164 -409.54964 0 766900 -409.54964 -409.54964 0.02459243 0.064349504 0.030756412 -0.021328626 -409.54964 0 767000 -409.54964 -409.54964 0.0034040178 -0.0024431974 -0.0003555217 0.013010773 -409.54964 0 767100 -409.54964 -409.54964 -9.4998948e-05 -0.00016754695 1.20937e-07 -0.00011757084 -409.54964 0 767115 -409.54964 -409.54964 -9.5149772e-07 3.2080672e-06 -2.5569923e-06 -3.5055681e-06 -409.54964 0 Loop time of 1.49522 on 1 procs for 638 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.549426058 -409.54963971 -409.54963971 Force two-norm initial, final = 0.194987 2.8931e-08 Force max component initial, final = 0.181985 7.1891e-09 Final line search alpha, max atom move = 1 7.1891e-09 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3002 | 1.3002 | 1.3002 | 0.0 | 86.95 Neigh | 0.041586 | 0.041586 | 0.041586 | 0.0 | 2.78 Comm | 0.033803 | 0.033803 | 0.033803 | 0.0 | 2.26 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.00078225 | 0.00078225 | 0.00078225 | 0.0 | 0.05 Other | | 0.1187 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 767115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767115 -409.54772 -409.54772 2.3416815 2.0474851 -15.994549 20.972108 -409.54772 0 767200 -409.54772 -409.54772 -0.11641682 0.16549855 -0.35720047 -0.15754854 -409.54772 0 767300 -409.54772 -409.54772 -0.075892318 -0.038663797 -0.2013261 0.012312943 -409.54772 0 767400 -409.54772 -409.54772 0.012768306 0.050629409 -0.015877249 0.0035527577 -409.54772 0 767500 -409.54772 -409.54772 -5.0356153e-06 0.0009068949 0.0011396926 -0.0020616944 -409.54772 0 767600 -409.54772 -409.54772 -1.7886402e-07 -2.9586803e-07 -3.5055339e-07 1.0982937e-07 -409.54772 0 767700 -409.54772 -409.54772 -6.9695942e-09 -6.1535964e-09 -7.5719014e-09 -7.1832848e-09 -409.54772 0 767782 -409.54772 -409.54772 -7.1702009e-09 9.706642e-09 -1.2433924e-08 -1.8783321e-08 -409.54772 0 Loop time of 0.915083 on 1 procs for 667 steps with 116 atoms 78.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.54771824 -409.547722882 -409.547722882 Force two-norm initial, final = 0.0241477 2.15848e-11 Force max component initial, final = 0.017993 1.6115e-11 Final line search alpha, max atom move = 1 1.6115e-11 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7829 | 0.7829 | 0.7829 | 0.0 | 85.55 Neigh | 0.0024142 | 0.0024142 | 0.0024142 | 0.0 | 0.26 Comm | 0.019991 | 0.019991 | 0.019991 | 0.0 | 2.18 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.01 Modify | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 0.08 Other | | 0.1089 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 767782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767782 -409.55961 -409.55961 -55.919555 -48.87003 37.654862 -156.5435 -409.55961 0 767800 -409.55972 -409.55972 -2.5726117 0.63762029 -9.4505351 1.0950796 -409.55972 0 767900 -409.55973 -409.55973 -0.64474146 -3.5608057 -0.67988838 2.3064697 -409.55973 0 768000 -409.55974 -409.55974 -0.032322074 -0.098910799 0.030341851 -0.028397273 -409.55974 0 768100 -409.55974 -409.55974 0.012047976 0.12579307 -0.12974587 0.040096728 -409.55974 0 768200 -409.55974 -409.55974 -3.7523274e-06 0.00033951067 -0.00019237472 -0.00015839293 -409.55974 0 768219 -409.55974 -409.55974 1.3676046e-08 -4.086595e-07 -7.5990722e-08 5.2567836e-07 -409.55974 0 Loop time of 0.746802 on 1 procs for 437 steps with 116 atoms 65.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.559609802 -409.559735369 -409.559735369 Force two-norm initial, final = 0.150439 1.58489e-09 Force max component initial, final = 0.134307 4.51006e-10 Final line search alpha, max atom move = 1 4.51006e-10 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64416 | 0.64416 | 0.64416 | 0.0 | 86.26 Neigh | 0.028786 | 0.028786 | 0.028786 | 0.0 | 3.85 Comm | 0.013958 | 0.013958 | 0.013958 | 0.0 | 1.87 Output | 0.016257 | 0.016257 | 0.016257 | 0.0 | 2.18 Modify | 0.00045371 | 0.00045371 | 0.00045371 | 0.0 | 0.06 Other | | 0.04319 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 34 Dangerous builds = 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 : 768219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768219 -409.5853 -409.5853 -91.581948 53.105553 -10.924646 -316.92675 -409.5853 0 768300 -409.58575 -409.58575 1.3659578 -0.60574783 -12.863859 17.56748 -409.58575 0 768400 -409.58575 -409.58575 -0.051141126 -0.083677692 0.17763973 -0.24738541 -409.58575 0 768500 -409.58575 -409.58575 0.010972115 -0.1600328 -0.025945085 0.21889423 -409.58575 0 768600 -409.58575 -409.58575 -0.0060380749 -0.0060234983 0.00015599539 -0.012246722 -409.58575 0 768700 -409.58575 -409.58575 0.0011959504 0.0013178939 0.001073506 0.0011964514 -409.58575 0 768800 -409.58575 -409.58575 1.0639869e-06 5.6050234e-06 -6.0338311e-06 3.6207683e-06 -409.58575 0 768849 -409.58575 -409.58575 -6.8155724e-08 -4.8668827e-07 1.7588338e-07 1.0633772e-07 -409.58575 0 Loop time of 1.1154 on 1 procs for 630 steps with 116 atoms 65.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.585297597 -409.585750158 -409.585750158 Force two-norm initial, final = 0.287386 5.41482e-10 Force max component initial, final = 0.271891 4.17469e-10 Final line search alpha, max atom move = 1 4.17469e-10 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91438 | 0.91438 | 0.91438 | 0.0 | 81.98 Neigh | 0.057692 | 0.057692 | 0.057692 | 0.0 | 5.17 Comm | 0.020869 | 0.020869 | 0.020869 | 0.0 | 1.87 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00068879 | 0.00068879 | 0.00068879 | 0.0 | 0.06 Other | | 0.1216 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19530 ave 19530 max 19530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19530 Ave neighs/atom = 168.362 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 : 768849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768849 -409.6234 -409.6234 -133.27257 87.614073 -10.937546 -476.49425 -409.6234 0 768900 -409.62438 -409.62438 2.1906266 -3.9865429 6.5121176 4.0463052 -409.62438 0 769000 -409.62443 -409.62443 -3.3314064 -0.90540787 -5.4065142 -3.682297 -409.62443 0 769100 -409.62443 -409.62443 1.8712417 1.8967952 1.6362832 2.0806467 -409.62443 0 769200 -409.62443 -409.62443 -0.010915509 -0.0045703989 -0.0059438519 -0.022232275 -409.62443 0 769300 -409.62443 -409.62443 -5.667114e-05 -4.7536993e-05 -0.00019116578 6.8689354e-05 -409.62443 0 769397 -409.62443 -409.62443 1.4155668e-05 1.7951011e-05 9.7520553e-06 1.4763937e-05 -409.62443 0 Loop time of 0.989802 on 1 procs for 548 steps with 116 atoms 60.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.623404965 -409.624433207 -409.624433207 Force two-norm initial, final = 0.432863 2.6658e-08 Force max component initial, final = 0.408741 1.53951e-08 Final line search alpha, max atom move = 1 1.53951e-08 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87248 | 0.87248 | 0.87248 | 0.0 | 88.15 Neigh | 0.019046 | 0.019046 | 0.019046 | 0.0 | 1.92 Comm | 0.016854 | 0.016854 | 0.016854 | 0.0 | 1.70 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.01 Modify | 0.0005815 | 0.0005815 | 0.0005815 | 0.0 | 0.06 Other | | 0.08074 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19538 ave 19538 max 19538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19538 Ave neighs/atom = 168.431 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 : 769397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769397 -409.67395 -409.67395 -187.17352 112.12444 -36.935909 -636.7091 -409.67395 0 769400 -409.67427 -409.67427 207.22316 -307.64358 221.25301 708.06003 -409.67427 0 769500 -409.67582 -409.67582 1.2523872 8.2633746 -0.20565054 -4.3005624 -409.67582 0 769600 -409.67582 -409.67582 1.2486726 1.2871804 1.2398836 1.2189537 -409.67582 0 769700 -409.67582 -409.67582 -0.13368294 -0.45863829 -0.13996924 0.19755872 -409.67582 0 769800 -409.67582 -409.67582 -0.29420243 -0.74719398 -0.08217304 -0.053240268 -409.67582 0 769900 -409.67582 -409.67582 -0.11520641 -0.092566298 -0.25256407 -0.00048886129 -409.67582 0 770000 -409.67582 -409.67582 -0.32193609 -0.23179033 -0.41582731 -0.31819064 -409.67582 0 770100 -409.67582 -409.67582 -0.03861926 0.089406105 -0.23655019 0.031286308 -409.67582 0 770200 -409.67582 -409.67582 0.019411822 0.01916447 0.026387898 0.012683099 -409.67582 0 770300 -409.67582 -409.67582 0.0010188 -0.0073467028 0.0011880413 0.0092150616 -409.67582 0 770396 -409.67582 -409.67582 0.0050131462 0.0089894515 0.0037635655 0.0022864217 -409.67582 0 Loop time of 1.75149 on 1 procs for 999 steps with 116 atoms 59.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.673945948 -409.675820787 -409.675820787 Force two-norm initial, final = 0.578503 8.694e-06 Force max component initial, final = 0.546091 7.70758e-06 Final line search alpha, max atom move = 1 7.70758e-06 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5554 | 1.5554 | 1.5554 | 0.0 | 88.81 Neigh | 0.021312 | 0.021312 | 0.021312 | 0.0 | 1.22 Comm | 0.053608 | 0.053608 | 0.053608 | 0.0 | 3.06 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.01 Modify | 0.0011218 | 0.0011218 | 0.0011218 | 0.0 | 0.06 Other | | 0.1198 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 770396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770396 -409.73737 -409.73737 -234.03429 132.93733 -49.499174 -785.54101 -409.73737 0 770400 -409.73869 -409.73869 -925.20649 -1403.7059 -541.35451 -830.55909 -409.73869 0 770500 -409.74021 -409.74021 1.1770003 2.9006084 3.9281057 -3.2977133 -409.74021 0 770600 -409.74021 -409.74021 1.3786632 0.65224511 3.8731247 -0.38938008 -409.74021 0 770700 -409.74021 -409.74021 -0.63012552 0.26353732 -1.3945961 -0.75931775 -409.74021 0 770800 -409.74021 -409.74021 -0.0086294347 -0.011191454 -0.0080987318 -0.0065981183 -409.74021 0 770870 -409.74021 -409.74021 -8.6059449e-06 0.00023439633 -0.00011509708 -0.00014511709 -409.74021 0 Loop time of 0.663185 on 1 procs for 474 steps with 116 atoms 81.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.737370633 -409.740214674 -409.740214674 Force two-norm initial, final = 0.713334 2.65278e-07 Force max component initial, final = 0.673595 2.00914e-07 Final line search alpha, max atom move = 1 2.00914e-07 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.555 | 0.555 | 0.555 | 0.0 | 83.69 Neigh | 0.029217 | 0.029217 | 0.029217 | 0.0 | 4.41 Comm | 0.031768 | 0.031768 | 0.031768 | 0.0 | 4.79 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00050163 | 0.00050163 | 0.00050163 | 0.0 | 0.08 Other | | 0.04659 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 770870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770870 -409.81255 -409.81255 -247.26766 159.62475 -4.3658557 -897.06188 -409.81255 0 770900 -409.81608 -409.81608 -17.925485 -40.674395 123.02859 -136.13065 -409.81608 0 771000 -409.81635 -409.81635 3.4433362 2.4073833 -0.20465925 8.1272846 -409.81635 0 771100 -409.81635 -409.81635 -0.27049246 0.10485083 -0.32231848 -0.59400973 -409.81635 0 771200 -409.81635 -409.81635 -0.020385248 -0.0098536783 -0.010653066 -0.040648998 -409.81635 0 771300 -409.81635 -409.81635 -0.00016587805 0.0017950196 0.00096294924 -0.003255603 -409.81635 0 771385 -409.81635 -409.81635 4.5720629e-06 4.3403257e-06 4.3302354e-06 5.0456275e-06 -409.81635 0 Loop time of 0.787129 on 1 procs for 515 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.812549981 -409.816350257 -409.816350257 Force two-norm initial, final = 0.814665 7.68022e-09 Force max component initial, final = 0.769027 4.32601e-09 Final line search alpha, max atom move = 1 4.32601e-09 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66134 | 0.66134 | 0.66134 | 0.0 | 84.02 Neigh | 0.031766 | 0.031766 | 0.031766 | 0.0 | 4.04 Comm | 0.029782 | 0.029782 | 0.029782 | 0.0 | 3.78 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.0005548 | 0.0005548 | 0.0005548 | 0.0 | 0.07 Other | | 0.06358 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 771385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771385 -409.89867 -409.89867 -321.6853 139.15148 9.2378445 -1113.4452 -409.89867 0 771400 -409.90312 -409.90312 13.399174 -94.932515 115.05297 20.07707 -409.90312 0 771500 -409.9041 -409.9041 -12.599303 -13.274986 -10.290482 -14.23244 -409.9041 0 771600 -409.90412 -409.90412 2.8196581 4.692877 4.3299595 -0.56386218 -409.90412 0 771700 -409.90412 -409.90412 0.18386691 0.90770029 0.0185372 -0.37463676 -409.90412 0 771800 -409.90412 -409.90412 0.1202527 -0.021838794 0.7375726 -0.3549757 -409.90412 0 771900 -409.90412 -409.90412 0.012935602 -0.10197371 0.084169884 0.056610634 -409.90412 0 772000 -409.90412 -409.90412 0.0020954508 0.0038012925 0.0031060396 -0.00062097973 -409.90412 0 772100 -409.90412 -409.90412 -0.00020475259 -0.0001459274 -0.00025378795 -0.00021454244 -409.90412 0 772186 -409.90412 -409.90412 1.4827738e-07 1.3458801e-07 1.4533419e-07 1.6490995e-07 -409.90412 0 Loop time of 1.29524 on 1 procs for 801 steps with 116 atoms 67.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.8986718 -409.904120327 -409.904120327 Force two-norm initial, final = 0.998548 3.39892e-10 Force max component initial, final = 0.954267 1.41358e-10 Final line search alpha, max atom move = 1 1.41358e-10 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1086 | 1.1086 | 1.1086 | 0.0 | 85.59 Neigh | 0.054667 | 0.054667 | 0.054667 | 0.0 | 4.22 Comm | 0.025806 | 0.025806 | 0.025806 | 0.0 | 1.99 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.01 Modify | 0.00081801 | 0.00081801 | 0.00081801 | 0.0 | 0.06 Other | | 0.1051 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 80 Dangerous builds = 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 : 772186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772186 -409.99597 -409.99597 -367.79845 99.78493 10.951217 -1214.1315 -409.99597 0 772200 -410.00135 -410.00135 244.66436 355.9383 165.08658 212.96819 -410.00135 0 772300 -410.00249 -410.00249 5.3429509 7.0962305 5.397897 3.5347252 -410.00249 0 772400 -410.00251 -410.00251 -0.30836097 -3.8683691 4.0211662 -1.07788 -410.00251 0 772500 -410.00251 -410.00251 -0.084294807 0.42796408 -0.13725281 -0.5435957 -410.00251 0 772600 -410.00251 -410.00251 0.179341 0.41284125 -0.22920551 0.35438726 -410.00251 0 772700 -410.00251 -410.00251 0.0029165773 -0.012328597 0.0068174163 0.014260912 -410.00251 0 772800 -410.00251 -410.00251 0.0014011402 0.0014275445 0.0012221738 0.0015537024 -410.00251 0 772900 -410.00251 -410.00251 0.00028426915 0.0004185952 0.00039628705 3.79252e-05 -410.00251 0 772991 -410.00251 -410.00251 1.5697536e-09 3.4511667e-07 -2.7129295e-07 -6.9114455e-08 -410.00251 0 Loop time of 1.08712 on 1 procs for 805 steps with 116 atoms 82.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.995966633 -410.002513632 -410.002513632 Force two-norm initial, final = 1.08536 5.30366e-10 Force max component initial, final = 1.0402 2.95511e-10 Final line search alpha, max atom move = 1 2.95511e-10 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76889 | 0.76889 | 0.76889 | 0.0 | 70.73 Neigh | 0.13896 | 0.13896 | 0.13896 | 0.0 | 12.78 Comm | 0.066471 | 0.066471 | 0.066471 | 0.0 | 6.11 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.0008471 | 0.0008471 | 0.0008471 | 0.0 | 0.08 Other | | 0.1118 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 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 : 772991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772991 -410.10157 -410.10157 -347.52469 101.34539 32.825421 -1176.7449 -410.10157 0 773000 -410.10645 -410.10645 -303.32167 -11.83912 -461.87974 -436.24616 -410.10645 0 773100 -410.10826 -410.10826 4.5532073 23.408047 -22.933508 13.185083 -410.10826 0 773200 -410.10827 -410.10827 -0.31054642 -0.020625822 0.40869646 -1.3197099 -410.10827 0 773300 -410.10827 -410.10827 0.021002781 0.49134485 -0.61905999 0.19072348 -410.10827 0 773400 -410.10827 -410.10827 0.22995644 0.055789223 0.049474931 0.58460518 -410.10827 0 773500 -410.10827 -410.10827 -2.25726e-05 -0.018619903 8.8123184e-05 0.018464062 -410.10827 0 773600 -410.10827 -410.10827 -0.00055863374 -0.00057304789 -0.0003767172 -0.00072613613 -410.10827 0 773700 -410.10827 -410.10827 2.8403802e-08 4.1845348e-06 -1.1737171e-06 -2.9256063e-06 -410.10827 0 773800 -410.10827 -410.10827 -5.1017392e-09 -5.3417116e-09 -7.7276707e-09 -2.2358354e-09 -410.10827 0 773900 -410.10827 -410.10827 5.343288e-10 5.4460166e-10 6.1530208e-10 4.4308266e-10 -410.10827 0 773910 -410.10827 -410.10827 1.4742332e-09 1.2572447e-09 2.0267613e-09 1.1386934e-09 -410.10827 0 Loop time of 1.31084 on 1 procs for 919 steps with 116 atoms 76.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.101574233 -410.10827425 -410.10827425 Force two-norm initial, final = 1.0581 2.6941e-12 Force max component initial, final = 1.0078 1.73521e-12 Final line search alpha, max atom move = 1 1.73521e-12 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0949 | 1.0949 | 1.0949 | 0.0 | 83.53 Neigh | 0.044982 | 0.044982 | 0.044982 | 0.0 | 3.43 Comm | 0.053786 | 0.053786 | 0.053786 | 0.0 | 4.10 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.02 Modify | 0.0009706 | 0.0009706 | 0.0009706 | 0.0 | 0.07 Other | | 0.116 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 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 : 773910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773910 -410.20969 -410.20969 -316.41833 84.283976 57.326417 -1090.8654 -410.20969 0 774000 -410.21649 -410.21649 -2.4470154 -34.037259 11.603745 15.092468 -410.21649 0 774100 -410.21653 -410.21653 -0.51821252 -0.12362919 0.31864279 -1.7496512 -410.21653 0 774200 -410.21654 -410.21654 -0.19131264 0.54320269 -1.1459493 0.028808657 -410.21654 0 774300 -410.21654 -410.21654 0.14956992 0.21219104 0.10193175 0.13458696 -410.21654 0 774400 -410.21654 -410.21654 3.5836187e-05 0.001556326 -0.00097627504 -0.00047254238 -410.21654 0 774500 -410.21654 -410.21654 -6.0452373e-07 6.7524916e-07 -1.6124772e-06 -8.7634312e-07 -410.21654 0 774600 -410.21654 -410.21654 1.1736342e-08 2.2136644e-09 4.8231125e-08 -1.5235764e-08 -410.21654 0 774643 -410.21654 -410.21654 -4.6021671e-09 -7.0962206e-09 1.400972e-08 -2.0720001e-08 -410.21654 0 Loop time of 1.53481 on 1 procs for 733 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.209693705 -410.216535995 -410.216535995 Force two-norm initial, final = 0.987136 2.24123e-11 Force max component initial, final = 0.933937 1.77431e-11 Final line search alpha, max atom move = 1 1.77431e-11 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2785 | 1.2785 | 1.2785 | 0.0 | 83.30 Neigh | 0.070263 | 0.070263 | 0.070263 | 0.0 | 4.58 Comm | 0.038482 | 0.038482 | 0.038482 | 0.0 | 2.51 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.01 Modify | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 0.05 Other | | 0.1466 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 94 Dangerous builds = 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 : 774643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774643 -410.31619 -410.31619 -268.93328 75.565625 125.03693 -1007.4024 -410.31619 0 774700 -410.32172 -410.32172 -19.67944 -58.593527 40.010718 -40.45551 -410.32172 0 774800 -410.32188 -410.32188 1.7163227 0.31698812 1.2686728 3.5633073 -410.32188 0 774900 -410.32188 -410.32188 0.97240617 -0.6468261 1.392022 2.1720226 -410.32188 0 775000 -410.32188 -410.32188 -3.5244886 -3.9408217 -3.1681574 -3.4644868 -410.32188 0 775100 -410.32188 -410.32188 0.36579774 0.55058094 0.24228329 0.304529 -410.32188 0 775200 -410.32188 -410.32188 0.0037060312 0.012777863 -0.022709347 0.021049578 -410.32188 0 775300 -410.32188 -410.32188 0.00028649907 0.00012586787 0.00021432318 0.00051930615 -410.32188 0 775400 -410.32188 -410.32188 -5.9521788e-06 -5.9032901e-06 -6.0613202e-06 -5.8919261e-06 -410.32188 0 775500 -410.32188 -410.32188 1.9876721e-09 1.0584682e-08 2.7507453e-08 -3.2129119e-08 -410.32188 0 775600 -410.32188 -410.32188 -9.9864238e-10 4.8729689e-10 8.7655172e-10 -4.3597757e-09 -410.32188 0 775656 -410.32188 -410.32188 4.9956482e-10 -2.7899958e-10 -1.2202402e-09 2.9979343e-09 -410.32188 0 Loop time of 1.55374 on 1 procs for 1013 steps with 116 atoms 64.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.316187472 -410.32187881 -410.32187881 Force two-norm initial, final = 0.91855 3.05e-12 Force max component initial, final = 0.862186 2.56644e-12 Final line search alpha, max atom move = 1 2.56644e-12 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3547 | 1.3547 | 1.3547 | 0.0 | 87.19 Neigh | 0.060473 | 0.060473 | 0.060473 | 0.0 | 3.89 Comm | 0.028062 | 0.028062 | 0.028062 | 0.0 | 1.81 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.01 Modify | 0.00094938 | 0.00094938 | 0.00094938 | 0.0 | 0.06 Other | | 0.1094 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19499 ave 19499 max 19499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19499 Ave neighs/atom = 168.095 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 : 775656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775656 -410.41234 -410.41234 -226.21037 8.5457391 174.17437 -861.35121 -410.41234 0 775700 -410.41679 -410.41679 -3.5031778 -5.8021023 -37.376978 32.669547 -410.41679 0 775800 -410.41696 -410.41696 2.7209722 4.1167244 1.6875787 2.3586136 -410.41696 0 775900 -410.41696 -410.41696 -0.061352433 -0.76948173 0.53062333 0.054801106 -410.41696 0 776000 -410.41696 -410.41696 -0.079953716 0.00042604134 -0.36999944 0.12971225 -410.41696 0 776100 -410.41696 -410.41696 -0.34278315 -0.15695278 -0.49400059 -0.37739609 -410.41696 0 776200 -410.41696 -410.41696 -0.041767959 -0.13887719 -0.032252985 0.045826294 -410.41696 0 776300 -410.41696 -410.41696 -0.11307135 -0.07144913 -0.10386058 -0.16390434 -410.41696 0 776400 -410.41696 -410.41696 0.0014266996 -0.11290634 0.083192372 0.033994067 -410.41696 0 776500 -410.41696 -410.41696 -4.7384247e-05 7.6145094e-05 -4.4176266e-05 -0.00017412157 -410.41696 0 776600 -410.41696 -410.41696 -1.3384426e-05 -1.2270969e-05 -1.5238188e-05 -1.2644122e-05 -410.41696 0 776700 -410.41696 -410.41696 -6.5424271e-09 8.9725397e-09 -1.69612e-08 -1.1638622e-08 -410.41696 0 776722 -410.41696 -410.41696 1.4609116e-08 5.3374304e-08 -5.094126e-09 -4.4528319e-09 -410.41696 0 Loop time of 1.76602 on 1 procs for 1066 steps with 116 atoms 64.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.412337902 -410.416964242 -410.416964242 Force two-norm initial, final = 0.795303 4.7306e-11 Force max component initial, final = 0.736998 4.56523e-11 Final line search alpha, max atom move = 1 4.56523e-11 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.52 | 1.52 | 1.52 | 0.0 | 86.07 Neigh | 0.024636 | 0.024636 | 0.024636 | 0.0 | 1.39 Comm | 0.032156 | 0.032156 | 0.032156 | 0.0 | 1.82 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.01 Modify | 0.0011799 | 0.0011799 | 0.0011799 | 0.0 | 0.07 Other | | 0.1878 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 776722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776722 -410.49202 -410.49202 -179.02071 -79.549901 227.58747 -685.09971 -410.49202 0 776800 -410.49488 -410.49488 60.550232 62.687306 25.593295 93.370095 -410.49488 0 776900 -410.49491 -410.49491 0.23843729 0.16487175 -0.81060132 1.3610414 -410.49491 0 777000 -410.49491 -410.49491 0.7705457 1.2229438 0.36583204 0.72286123 -410.49491 0 777100 -410.49491 -410.49491 0.68723313 0.7084264 1.2690228 0.084250192 -410.49491 0 777200 -410.49491 -410.49491 -0.0071681125 0.015512843 -0.051157321 0.01414014 -410.49491 0 777300 -410.49491 -410.49491 0.0096350393 0.0041880837 0.022686431 0.0020306035 -410.49491 0 777364 -410.49491 -410.49491 0.00073111366 0.00074943351 0.0017574857 -0.00031357818 -410.49491 0 Loop time of 0.75373 on 1 procs for 642 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.492023698 -410.494907899 -410.494907899 Force two-norm initial, final = 0.656061 1.81529e-06 Force max component initial, final = 0.586057 1.50292e-06 Final line search alpha, max atom move = 1 1.50292e-06 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66061 | 0.66061 | 0.66061 | 0.0 | 87.64 Neigh | 0.021294 | 0.021294 | 0.021294 | 0.0 | 2.83 Comm | 0.017971 | 0.017971 | 0.017971 | 0.0 | 2.38 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.01 Modify | 0.0006094 | 0.0006094 | 0.0006094 | 0.0 | 0.08 Other | | 0.05314 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 777364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777364 -410.54867 -410.54867 -160.642 -209.76322 281.86302 -554.0258 -410.54867 0 777400 -410.55024 -410.55024 -0.68538789 -32.604832 27.961725 2.5869436 -410.55024 0 777500 -410.55035 -410.55035 2.0920248 2.5220522 2.2968606 1.4571615 -410.55035 0 777600 -410.55035 -410.55035 0.066524997 -0.38079256 0.77943691 -0.19906936 -410.55035 0 777700 -410.55035 -410.55035 -0.72219766 -0.66274882 -0.69483158 -0.80901258 -410.55035 0 777800 -410.55035 -410.55035 -0.001342562 -0.0052583625 -0.009474214 0.01070489 -410.55035 0 777900 -410.55035 -410.55035 -6.4128192e-05 -0.00015383317 -0.00019909945 0.00016054804 -410.55035 0 778000 -410.55035 -410.55035 -1.4960644e-05 -2.9666299e-05 -6.1354654e-06 -9.0801659e-06 -410.55035 0 778100 -410.55035 -410.55035 -3.0413611e-06 -3.3320683e-06 -3.1836942e-06 -2.608321e-06 -410.55035 0 778200 -410.55035 -410.55035 1.2778243e-08 1.2667477e-08 2.0949727e-08 4.7175241e-09 -410.55035 0 778264 -410.55035 -410.55035 -1.9701659e-09 8.7669123e-10 -3.8076859e-09 -2.9795031e-09 -410.55035 0 Loop time of 1.17985 on 1 procs for 900 steps with 116 atoms 74.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.548665388 -410.550348239 -410.550348239 Force two-norm initial, final = 0.582164 4.4023e-12 Force max component initial, final = 0.47386 3.25548e-12 Final line search alpha, max atom move = 1 3.25548e-12 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0234 | 1.0234 | 1.0234 | 0.0 | 86.74 Neigh | 0.031632 | 0.031632 | 0.031632 | 0.0 | 2.68 Comm | 0.042901 | 0.042901 | 0.042901 | 0.0 | 3.64 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.02 Modify | 0.0009284 | 0.0009284 | 0.0009284 | 0.0 | 0.08 Other | | 0.08084 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 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 : 778264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778264 -410.57977 -410.57977 -88.572423 -292.15079 326.29783 -299.8643 -410.57977 0 778300 -410.58032 -410.58032 15.711465 9.6291748 16.253275 21.251945 -410.58032 0 778400 -410.58034 -410.58034 0.21419666 -0.29693244 -0.18926366 1.1287861 -410.58034 0 778500 -410.58034 -410.58034 -0.15623741 -0.35347964 0.21588971 -0.33112229 -410.58034 0 778600 -410.58034 -410.58034 -0.0061470173 -0.011385202 0.0027840234 -0.0098398736 -410.58034 0 778700 -410.58034 -410.58034 -2.5344932e-05 -5.3415921e-05 -1.3769741e-05 -8.8491337e-06 -410.58034 0 778800 -410.58034 -410.58034 -2.9981665e-09 2.7808233e-08 2.4250659e-08 -6.1053391e-08 -410.58034 0 778840 -410.58034 -410.58034 7.8016191e-09 8.5096032e-09 9.4796962e-09 5.415558e-09 -410.58034 0 Loop time of 0.640742 on 1 procs for 576 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.579767555 -410.580342278 -410.580342278 Force two-norm initial, final = 0.462152 1.39028e-11 Force max component initial, final = 0.279048 8.10403e-12 Final line search alpha, max atom move = 1 8.10403e-12 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55575 | 0.55575 | 0.55575 | 0.0 | 86.74 Neigh | 0.011721 | 0.011721 | 0.011721 | 0.0 | 1.83 Comm | 0.015345 | 0.015345 | 0.015345 | 0.0 | 2.39 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00054574 | 0.00054574 | 0.00054574 | 0.0 | 0.09 Other | | 0.05726 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 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 : 778840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778840 -410.5858 -410.5858 -15.087542 -353.41891 358.71934 -50.56305 -410.5858 0 778900 -410.58593 -410.58593 -1.8096162 -2.6153637 -1.1249263 -1.6885585 -410.58593 0 779000 -410.58593 -410.58593 -0.32496262 -1.8318406 0.25269688 0.60425582 -410.58593 0 779100 -410.58593 -410.58593 -0.20641412 -0.2811348 0.23008564 -0.56819319 -410.58593 0 779200 -410.58593 -410.58593 -0.13310187 -0.32354065 -0.21063365 0.13486868 -410.58593 0 779300 -410.58593 -410.58593 -0.010588522 -0.0074123306 -0.013006607 -0.011346629 -410.58593 0 779400 -410.58593 -410.58593 -0.017025073 -0.023014438 -0.020671697 -0.0073890823 -410.58593 0 779500 -410.58593 -410.58593 -0.0072724252 -0.015848634 -0.0075927273 0.0016240856 -410.58593 0 779600 -410.58593 -410.58593 4.4226398e-07 -2.8203222e-06 -3.7714408e-06 7.9185549e-06 -410.58593 0 779700 -410.58593 -410.58593 -1.1686794e-10 7.7031126e-09 3.6331027e-09 -1.1686819e-08 -410.58593 0 779765 -410.58593 -410.58593 4.6742375e-09 3.1559365e-08 1.6358847e-09 -1.9172537e-08 -410.58593 0 Loop time of 1.07045 on 1 procs for 925 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.585802634 -410.585930886 -410.585930886 Force two-norm initial, final = 0.433422 3.19953e-11 Force max component initial, final = 0.306754 2.69952e-11 Final line search alpha, max atom move = 1 2.69952e-11 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96023 | 0.96023 | 0.96023 | 0.0 | 89.70 Neigh | 0.0053449 | 0.0053449 | 0.0053449 | 0.0 | 0.50 Comm | 0.024436 | 0.024436 | 0.024436 | 0.0 | 2.28 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.02 Modify | 0.00096488 | 0.00096488 | 0.00096488 | 0.0 | 0.09 Other | | 0.07929 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 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 : 779765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779765 -410.57091 -410.57091 44.864732 -387.64874 367.82446 154.41847 -410.57091 0 779800 -410.57114 -410.57114 -0.52516268 -2.3769832 -0.011545286 0.81304049 -410.57114 0 779900 -410.57115 -410.57115 -0.18554267 -0.35909059 -0.78166858 0.58413117 -410.57115 0 780000 -410.57115 -410.57115 0.017330197 0.080553005 0.1551006 -0.18366301 -410.57115 0 780100 -410.57115 -410.57115 0.47460384 0.45206222 0.35096767 0.62078163 -410.57115 0 780200 -410.57115 -410.57115 0.08576004 0.11404002 0.035262552 0.10797755 -410.57115 0 780300 -410.57115 -410.57115 0.00012017109 6.9943238e-05 0.00018662421 0.00010394583 -410.57115 0 780400 -410.57115 -410.57115 -1.8231767e-06 -9.2290452e-07 8.2252033e-07 -5.3691458e-06 -410.57115 0 780500 -410.57115 -410.57115 8.1171535e-09 6.5901789e-08 5.9320298e-09 -4.7482358e-08 -410.57115 0 780600 -410.57115 -410.57115 1.0183869e-08 1.855934e-08 2.1197218e-09 9.8725463e-09 -410.57115 0 780652 -410.57115 -410.57115 1.2474924e-09 3.2254199e-09 2.8511239e-09 -2.3340666e-09 -410.57115 0 Loop time of 1.00775 on 1 procs for 887 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.570911934 -410.571149516 -410.571149516 Force two-norm initial, final = 0.477843 5.44916e-12 Force max component initial, final = 0.331489 2.75917e-12 Final line search alpha, max atom move = 1 2.75917e-12 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8907 | 0.8907 | 0.8907 | 0.0 | 88.38 Neigh | 0.0077698 | 0.0077698 | 0.0077698 | 0.0 | 0.77 Comm | 0.022642 | 0.022642 | 0.022642 | 0.0 | 2.25 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00084734 | 0.00084734 | 0.00084734 | 0.0 | 0.08 Other | | 0.08563 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 20 Dangerous builds = 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 : 780652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780652 -410.54155 -410.54155 85.245631 -393.02015 355.84401 292.91303 -410.54155 0 780700 -410.54207 -410.54207 6.0390369 5.5302028 7.4518213 5.1350865 -410.54207 0 780800 -410.54208 -410.54208 -0.79601549 -1.2958699 1.4499616 -2.5421382 -410.54208 0 780900 -410.54208 -410.54208 -0.40773361 -0.68843326 -0.68781747 0.1530499 -410.54208 0 781000 -410.54208 -410.54208 -0.064136602 -0.025273295 -0.24162599 0.074489481 -410.54208 0 781100 -410.54208 -410.54208 -0.014874284 0.087428375 -0.12742024 -0.0046309859 -410.54208 0 781200 -410.54208 -410.54208 -0.0019525709 -0.00091554599 -0.009489496 0.0045473293 -410.54208 0 781300 -410.54208 -410.54208 -0.0045281166 -0.020076715 -0.01809006 0.024582425 -410.54208 0 781400 -410.54208 -410.54208 3.8150131e-05 0.00021424313 0.00026476527 -0.00036455801 -410.54208 0 781500 -410.54208 -410.54208 -2.4252749e-07 -2.3985938e-07 -2.8537221e-07 -2.023509e-07 -410.54208 0 781600 -410.54208 -410.54208 7.3876452e-09 6.978044e-09 1.0042258e-08 5.1426337e-09 -410.54208 0 781647 -410.54208 -410.54208 -1.3328308e-09 -1.9579617e-09 -1.8170307e-09 -2.2349999e-10 -410.54208 0 Loop time of 1.80507 on 1 procs for 995 steps with 116 atoms 55.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.541548983 -410.542083587 -410.542083587 Force two-norm initial, final = 0.524575 2.86627e-12 Force max component initial, final = 0.336093 1.67504e-12 Final line search alpha, max atom move = 1 1.67504e-12 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5306 | 1.5306 | 1.5306 | 0.0 | 84.80 Neigh | 0.012475 | 0.012475 | 0.012475 | 0.0 | 0.69 Comm | 0.027856 | 0.027856 | 0.027856 | 0.0 | 1.54 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.0010319 | 0.0010319 | 0.0010319 | 0.0 | 0.06 Other | | 0.2329 | | | 12.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19530 ave 19530 max 19530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19530 Ave neighs/atom = 168.362 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 781647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781647 -410.5044 -410.5044 116.31983 -366.33003 331.28952 384.00001 -410.5044 0 781700 -410.5052 -410.5052 1.6821992 -4.4568293 8.9249884 0.57843862 -410.5052 0 781800 -410.50521 -410.50521 -0.15570447 0.13213669 -0.011264495 -0.5879856 -410.50521 0 781900 -410.50521 -410.50521 -0.012515325 0.0028947751 -0.019865105 -0.020575645 -410.50521 0 782000 -410.50521 -410.50521 -3.2517445e-06 0.00012053583 -0.00010465974 -2.5631328e-05 -410.50521 0 782100 -410.50521 -410.50521 3.7847611e-08 1.5203483e-08 3.4569223e-08 6.3770128e-08 -410.50521 0 782200 -410.50521 -410.50521 1.1052423e-08 -2.4265764e-09 1.977955e-08 1.5804295e-08 -410.50521 0 782288 -410.50521 -410.50521 1.1644855e-09 -4.0246572e-09 3.2547415e-09 4.2633721e-09 -410.50521 0 Loop time of 1.15523 on 1 procs for 641 steps with 116 atoms 58.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.504404401 -410.505211489 -410.505211489 Force two-norm initial, final = 0.545636 6.03389e-12 Force max component initial, final = 0.3284 3.64569e-12 Final line search alpha, max atom move = 1 3.64569e-12 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9492 | 0.9492 | 0.9492 | 0.0 | 82.16 Neigh | 0.052556 | 0.052556 | 0.052556 | 0.0 | 4.55 Comm | 0.061536 | 0.061536 | 0.061536 | 0.0 | 5.33 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00065541 | 0.00065541 | 0.00065541 | 0.0 | 0.06 Other | | 0.09115 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 782288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782288 -410.46556 -410.46556 122.59204 -323.80556 287.08565 404.49602 -410.46556 0 782300 -410.46626 -410.46626 35.90842 48.422808 10.707443 48.59501 -410.46626 0 782400 -410.46639 -410.46639 2.3357628 2.9464579 2.5781564 1.4826741 -410.46639 0 782500 -410.4664 -410.4664 -0.72183181 -0.76114056 -0.57641078 -0.82794408 -410.4664 0 782600 -410.4664 -410.4664 -0.086302577 -0.085679635 -0.071083971 -0.10214412 -410.4664 0 782700 -410.4664 -410.4664 -1.6525371e-05 0.0011371977 -0.0012440945 5.7320705e-05 -410.4664 0 782800 -410.4664 -410.4664 1.5233681e-10 -4.630054e-10 -1.4998764e-09 2.4198922e-09 -410.4664 0 782900 -410.4664 -410.4664 -4.5027645e-09 -2.5773208e-09 -2.9789772e-09 -7.9519954e-09 -410.4664 0 782904 -410.4664 -410.4664 -4.0982032e-09 -5.2383723e-10 -3.7873642e-09 -7.9834081e-09 -410.4664 0 Loop time of 0.733064 on 1 procs for 616 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.465558873 -410.466395337 -410.466395337 Force two-norm initial, final = 0.518654 8.06618e-12 Force max component initial, final = 0.345958 6.82734e-12 Final line search alpha, max atom move = 1 6.82734e-12 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60482 | 0.60482 | 0.60482 | 0.0 | 82.51 Neigh | 0.056014 | 0.056014 | 0.056014 | 0.0 | 7.64 Comm | 0.017684 | 0.017684 | 0.017684 | 0.0 | 2.41 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.0005784 | 0.0005784 | 0.0005784 | 0.0 | 0.08 Other | | 0.05384 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 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 : 782904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782904 -410.42968 -410.42968 111.77584 -262.8031 231.38502 366.74561 -410.42968 0 783000 -410.43038 -410.43038 1.3540714 3.7094174 -6.6270184 6.9798151 -410.43038 0 783100 -410.43038 -410.43038 0.38809925 -0.93339514 -0.19511827 2.2928112 -410.43038 0 783200 -410.43038 -410.43038 -0.051713578 -0.66383482 0.1243976 0.38429648 -410.43038 0 783300 -410.43038 -410.43038 0.040968398 0.028411706 0.062482148 0.032011339 -410.43038 0 783400 -410.43038 -410.43038 0.0047139567 -0.0007024765 0.016348426 -0.0015040793 -410.43038 0 783500 -410.43038 -410.43038 3.9515699e-05 4.5852229e-05 5.0338049e-05 2.2356819e-05 -410.43038 0 783600 -410.43038 -410.43038 5.0046635e-08 -1.6631044e-06 2.5419882e-06 -7.2874388e-07 -410.43038 0 783700 -410.43038 -410.43038 -4.824479e-08 -2.9292717e-08 -8.6156767e-08 -2.9284886e-08 -410.43038 0 783800 -410.43038 -410.43038 -2.8104989e-08 -1.2010491e-08 -4.8596658e-08 -2.3707819e-08 -410.43038 0 783856 -410.43038 -410.43038 -2.4324889e-09 -1.6796802e-09 -4.5726719e-09 -1.0451147e-09 -410.43038 0 Loop time of 1.80592 on 1 procs for 952 steps with 116 atoms 57.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.429681975 -410.430380849 -410.430380849 Force two-norm initial, final = 0.445364 5.86813e-12 Force max component initial, final = 0.313699 3.91116e-12 Final line search alpha, max atom move = 1 3.91116e-12 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5429 | 1.5429 | 1.5429 | 0.0 | 85.44 Neigh | 0.024227 | 0.024227 | 0.024227 | 0.0 | 1.34 Comm | 0.072807 | 0.072807 | 0.072807 | 0.0 | 4.03 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.0010204 | 0.0010204 | 0.0010204 | 0.0 | 0.06 Other | | 0.1648 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19499 ave 19499 max 19499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19499 Ave neighs/atom = 168.095 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 783856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783856 -410.40043 -410.40043 100.57421 -139.43301 165.27351 275.88214 -410.40043 0 783900 -410.40086 -410.40086 -36.308297 -58.114393 -10.890452 -39.920046 -410.40086 0 784000 -410.40087 -410.40087 -0.62310017 1.9039055 -1.8937059 -1.8795002 -410.40087 0 784100 -410.40087 -410.40087 1.600626 1.2314989 2.2179429 1.3524364 -410.40087 0 784200 -410.40087 -410.40087 0.0061530105 0.0081193575 -0.013900052 0.024239726 -410.40087 0 784300 -410.40087 -410.40087 -2.1064479e-08 4.941578e-07 4.7765297e-07 -1.0350042e-06 -410.40087 0 784376 -410.40087 -410.40087 -1.130864e-08 -2.5378986e-07 7.9609474e-08 1.4025447e-07 -410.40087 0 Loop time of 1.07865 on 1 procs for 520 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.400427524 -410.400872455 -410.400872455 Force two-norm initial, final = 0.31115 2.58285e-10 Force max component initial, final = 0.235999 2.17144e-10 Final line search alpha, max atom move = 1 2.17144e-10 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91367 | 0.91367 | 0.91367 | 0.0 | 84.71 Neigh | 0.028108 | 0.028108 | 0.028108 | 0.0 | 2.61 Comm | 0.030387 | 0.030387 | 0.030387 | 0.0 | 2.82 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.01 Modify | 0.00054216 | 0.00054216 | 0.00054216 | 0.0 | 0.05 Other | | 0.1058 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 784376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784376 -410.38141 -410.38141 58.018319 -32.247644 83.042546 123.26005 -410.38141 0 784400 -410.38156 -410.38156 -5.4124335 -9.8437029 -7.6332816 1.2396841 -410.38156 0 784500 -410.38158 -410.38158 -0.43447326 -0.088432643 -0.79136469 -0.42362246 -410.38158 0 784600 -410.38158 -410.38158 -0.7496165 -0.89549768 -1.2083925 -0.14495937 -410.38158 0 784700 -410.38158 -410.38158 -0.52983223 -0.89630584 -0.67080829 -0.022382561 -410.38158 0 784800 -410.38158 -410.38158 -0.7849183 -2.282558 -0.80505958 0.73286272 -410.38158 0 784900 -410.38158 -410.38158 -0.024524127 -0.014108652 -0.012035105 -0.047428624 -410.38158 0 785000 -410.38158 -410.38158 -0.0095581633 -0.059199978 0.018917859 0.011607629 -410.38158 0 785100 -410.38158 -410.38158 -0.00013763925 -0.0025771455 -0.00089056642 0.0030547942 -410.38158 0 785127 -410.38158 -410.38158 2.1050071e-05 -0.0011057228 0.0012048579 -3.5984952e-05 -410.38158 0 Loop time of 1.47046 on 1 procs for 751 steps with 116 atoms 60.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.381405664 -410.381580797 -410.381580797 Force two-norm initial, final = 0.141151 1.40599e-06 Force max component initial, final = 0.10545 1.0308e-06 Final line search alpha, max atom move = 1 1.0308e-06 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2958 | 1.2958 | 1.2958 | 0.0 | 88.12 Neigh | 0.010847 | 0.010847 | 0.010847 | 0.0 | 0.74 Comm | 0.025337 | 0.025337 | 0.025337 | 0.0 | 1.72 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.01 Modify | 0.00092125 | 0.00092125 | 0.00092125 | 0.0 | 0.06 Other | | 0.1374 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 785127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785127 -410.37361 -410.37361 14.481021 -1.038884 21.553265 22.928681 -410.37361 0 785200 -410.37363 -410.37363 -0.99428725 0.19641476 -1.8192978 -1.3599787 -410.37363 0 785300 -410.37363 -410.37363 -0.89587531 -0.69724838 -1.2255052 -0.76487236 -410.37363 0 785400 -410.37363 -410.37363 -0.19804648 -0.32870733 0.10123352 -0.36666561 -410.37363 0 785500 -410.37363 -410.37363 0.014330796 0.013876887 -0.20080775 0.22992325 -410.37363 0 785600 -410.37363 -410.37363 -0.00037326215 5.8001069e-06 -0.00028385255 -0.00084173402 -410.37363 0 785700 -410.37363 -410.37363 6.9823567e-07 -1.7531741e-06 -1.1302437e-07 3.9609055e-06 -410.37363 0 785800 -410.37363 -410.37363 2.3505653e-08 4.2456669e-08 -6.5332214e-09 3.4593512e-08 -410.37363 0 785900 -410.37363 -410.37363 -7.2406141e-10 -2.6004852e-09 4.5103012e-10 -2.2729121e-11 -410.37363 0 785932 -410.37363 -410.37363 -6.218718e-09 -7.5680128e-09 -5.4603825e-09 -5.6277589e-09 -410.37363 0 Loop time of 1.55041 on 1 procs for 805 steps with 116 atoms 59.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.373607608 -410.373629214 -410.373629214 Force two-norm initial, final = 0.0348015 9.49594e-12 Force max component initial, final = 0.0196167 6.47493e-12 Final line search alpha, max atom move = 1 6.47493e-12 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3646 | 1.3646 | 1.3646 | 0.0 | 88.01 Neigh | 0.019762 | 0.019762 | 0.019762 | 0.0 | 1.27 Comm | 0.02575 | 0.02575 | 0.02575 | 0.0 | 1.66 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00091743 | 0.00091743 | 0.00091743 | 0.0 | 0.06 Other | | 0.1392 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 785932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785932 -410.37587 -410.37587 -21.782436 23.274053 -30.576751 -58.044611 -410.37587 0 786000 -410.37588 -410.37588 2.5475961 4.3503433 3.5748499 -0.2824048 -410.37588 0 786100 -410.37588 -410.37588 0.66314122 1.3647187 0.70451298 -0.079808027 -410.37588 0 786200 -410.37588 -410.37588 0.044054688 -0.28801138 0.0090730311 0.41110242 -410.37588 0 786300 -410.37588 -410.37588 -0.011974757 -0.026602421 0.02778455 -0.037106401 -410.37588 0 786400 -410.37588 -410.37588 0.00077834755 0.00049775724 0.00089026876 0.00094701666 -410.37588 0 786500 -410.37588 -410.37588 -4.843433e-08 6.4812073e-07 1.4126893e-07 -9.3469265e-07 -410.37588 0 786509 -410.37588 -410.37588 6.3955311e-08 -6.5847566e-08 8.8721371e-08 1.6899213e-07 -410.37588 0 Loop time of 1.06436 on 1 procs for 577 steps with 116 atoms 63.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.375867155 -410.375882799 -410.375882799 Force two-norm initial, final = 0.0614669 1.793e-10 Force max component initial, final = 0.049661 1.44585e-10 Final line search alpha, max atom move = 1 1.44585e-10 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93448 | 0.93448 | 0.93448 | 0.0 | 87.80 Neigh | 0.017422 | 0.017422 | 0.017422 | 0.0 | 1.64 Comm | 0.019136 | 0.019136 | 0.019136 | 0.0 | 1.80 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.00068879 | 0.00068879 | 0.00068879 | 0.0 | 0.06 Other | | 0.0925 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 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 : 786509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786509 -410.38881 -410.38881 -95.287835 -22.15984 -94.890311 -168.81335 -410.38881 0 786600 -410.38897 -410.38897 2.8328629 6.2809204 -3.0886849 5.3063532 -410.38897 0 786700 -410.38898 -410.38898 1.2536071 -0.81008057 2.8143899 1.7565118 -410.38898 0 786800 -410.38898 -410.38898 0.55805847 0.704142 1.5212 -0.55116654 -410.38898 0 786900 -410.38898 -410.38898 -0.021075902 -0.14579578 0.060795872 0.021772203 -410.38898 0 787000 -410.38898 -410.38898 0.0012171615 0.0024737097 0.0022954593 -0.0011176845 -410.38898 0 787100 -410.38898 -410.38898 0.00015959527 0.00026485284 -0.0005186082 0.00073254115 -410.38898 0 787200 -410.38898 -410.38898 1.0371485e-06 1.0171088e-06 2.5242762e-06 -4.2993933e-07 -410.38898 0 787300 -410.38898 -410.38898 2.4321408e-08 1.9555497e-08 3.4112196e-08 1.9296532e-08 -410.38898 0 787400 -410.38898 -410.38898 2.2411709e-09 8.9041333e-10 3.1756645e-09 2.657435e-09 -410.38898 0 787429 -410.38898 -410.38898 2.6953616e-09 -2.9109257e-09 4.7453523e-09 6.2516582e-09 -410.38898 0 Loop time of 1.6706 on 1 procs for 920 steps with 116 atoms 57.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.388807132 -410.388975961 -410.388975961 Force two-norm initial, final = 0.174643 7.25344e-12 Force max component initial, final = 0.144428 5.34855e-12 Final line search alpha, max atom move = 1 5.34855e-12 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4153 | 1.4153 | 1.4153 | 0.0 | 84.72 Neigh | 0.051361 | 0.051361 | 0.051361 | 0.0 | 3.07 Comm | 0.080843 | 0.080843 | 0.080843 | 0.0 | 4.84 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.00095177 | 0.00095177 | 0.00095177 | 0.0 | 0.06 Other | | 0.122 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 42 Dangerous builds = 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 : 787429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787429 -410.41242 -410.41242 -94.858889 117.56169 -151.82025 -250.3181 -410.41242 0 787500 -410.41276 -410.41276 5.884937 7.1468686 10.642539 -0.13459613 -410.41276 0 787600 -410.41277 -410.41277 1.8561584 1.2110146 -0.058962204 4.4164227 -410.41277 0 787700 -410.41277 -410.41277 1.3454869 1.1254935 -0.064736277 2.9757034 -410.41277 0 787800 -410.41277 -410.41277 -3.9721204 -1.6782493 -6.0977062 -4.1404058 -410.41277 0 787900 -410.41277 -410.41277 -0.01829545 -0.061340944 -0.044820377 0.051274972 -410.41277 0 788000 -410.41277 -410.41277 -0.00011008183 0.00062630851 -0.00059677545 -0.00035977856 -410.41277 0 788100 -410.41277 -410.41277 -5.4761058e-06 -2.932043e-06 6.6893317e-07 -1.4165208e-05 -410.41277 0 788200 -410.41277 -410.41277 3.2331812e-09 -2.2068425e-08 -1.8537012e-08 5.0304981e-08 -410.41277 0 788300 -410.41277 -410.41277 2.1568044e-08 1.6967868e-08 3.1595026e-08 1.6141239e-08 -410.41277 0 788303 -410.41277 -410.41277 2.6742119e-08 3.5463498e-08 2.7348294e-08 1.7414565e-08 -410.41277 0 Loop time of 1.41609 on 1 procs for 874 steps with 116 atoms 59.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.412415105 -410.412768811 -410.412768811 Force two-norm initial, final = 0.279885 4.23789e-11 Force max component initial, final = 0.214144 3.03332e-11 Final line search alpha, max atom move = 1 3.03332e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2141 | 1.2141 | 1.2141 | 0.0 | 85.73 Neigh | 0.013517 | 0.013517 | 0.013517 | 0.0 | 0.95 Comm | 0.031564 | 0.031564 | 0.031564 | 0.0 | 2.23 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.02 Modify | 0.00082302 | 0.00082302 | 0.00082302 | 0.0 | 0.06 Other | | 0.1559 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 788303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788303 -410.4433 -410.4433 -93.219989 234.81452 -203.44402 -311.03047 -410.4433 0 788400 -410.44387 -410.44387 6.441587 1.8127074 8.779022 8.7330318 -410.44387 0 788500 -410.44387 -410.44387 -0.28477298 -0.45252999 0.43460146 -0.83639042 -410.44387 0 788600 -410.44387 -410.44387 -0.23911227 -0.13275596 -0.22430631 -0.36027453 -410.44387 0 788643 -410.44387 -410.44387 0.014283759 0.0016337888 0.018396667 0.02282082 -410.44387 0 Loop time of 0.443734 on 1 procs for 340 steps with 116 atoms 70.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.443301831 -410.443865896 -410.443865896 Force two-norm initial, final = 0.387037 4.59856e-05 Force max component initial, final = 0.266062 1.9523e-05 Final line search alpha, max atom move = 1 1.9523e-05 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35694 | 0.35694 | 0.35694 | 0.0 | 80.44 Neigh | 0.032128 | 0.032128 | 0.032128 | 0.0 | 7.24 Comm | 0.0089371 | 0.0089371 | 0.0089371 | 0.0 | 2.01 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.01 Modify | 0.00028253 | 0.00028253 | 0.00028253 | 0.0 | 0.06 Other | | 0.04538 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 30 Dangerous builds = 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 : 788643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788643 -410.47792 -410.47792 -101.59195 296.69034 -255.87173 -345.59447 -410.47792 0 788700 -410.47862 -410.47862 1.5474981 10.537525 -8.2486653 2.3536351 -410.47862 0 788800 -410.47864 -410.47864 -1.5185423 -4.9041954 -1.2934706 1.6420391 -410.47864 0 788900 -410.47864 -410.47864 -0.55560191 -0.480906 -1.0477587 -0.13814104 -410.47864 0 789000 -410.47864 -410.47864 -0.00027501238 0.024842697 0.011766855 -0.037434589 -410.47864 0 789100 -410.47864 -410.47864 3.547006e-06 -2.3372616e-05 2.9463732e-05 4.5499021e-06 -410.47864 0 789200 -410.47864 -410.47864 -1.7649725e-07 -1.666579e-07 -1.766295e-07 -1.8620436e-07 -410.47864 0 789300 -410.47864 -410.47864 -1.2128916e-09 1.0883708e-10 -4.2087161e-09 4.6120427e-10 -410.47864 0 789319 -410.47864 -410.47864 4.2349317e-09 3.5420415e-09 3.9945589e-09 5.1681947e-09 -410.47864 0 Loop time of 0.690006 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 = -410.477923247 -410.478642205 -410.478642205 Force two-norm initial, final = 0.458393 6.73448e-12 Force max component initial, final = 0.295607 4.42107e-12 Final line search alpha, max atom move = 1 4.42107e-12 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58109 | 0.58109 | 0.58109 | 0.0 | 84.22 Neigh | 0.029648 | 0.029648 | 0.029648 | 0.0 | 4.30 Comm | 0.019899 | 0.019899 | 0.019899 | 0.0 | 2.88 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.11 Other | | 0.05849 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 789319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789319 -410.51195 -410.51195 -102.35811 341.35565 -300.27214 -348.15782 -410.51195 0 789400 -410.5127 -410.5127 -6.1598213 1.1471928 -26.346228 6.7195713 -410.5127 0 789500 -410.51272 -410.51272 0.35054257 0.91320562 -0.16431629 0.30273837 -410.51272 0 789600 -410.51272 -410.51272 0.069413053 0.38207741 0.12798165 -0.3018199 -410.51272 0 789700 -410.51272 -410.51272 0.11758412 0.10695931 0.06346666 0.18232638 -410.51272 0 789800 -410.51272 -410.51272 -0.0014013361 -0.0014904509 -0.0011131371 -0.0016004202 -410.51272 0 789900 -410.51272 -410.51272 -1.9473865e-05 -4.8676268e-05 2.9294252e-05 -3.9039578e-05 -410.51272 0 790000 -410.51272 -410.51272 -5.8897003e-07 -6.7392709e-07 -5.2468276e-07 -5.6830025e-07 -410.51272 0 790087 -410.51272 -410.51272 1.8976505e-09 2.1580607e-09 2.0299638e-09 1.504927e-09 -410.51272 0 Loop time of 1.74944 on 1 procs for 768 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.51195169 -410.512719625 -410.512719625 Force two-norm initial, final = 0.500155 3.37295e-12 Force max component initial, final = 0.297775 1.84505e-12 Final line search alpha, max atom move = 1 1.84505e-12 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4047 | 1.4047 | 1.4047 | 0.0 | 80.29 Neigh | 0.063082 | 0.063082 | 0.063082 | 0.0 | 3.61 Comm | 0.058428 | 0.058428 | 0.058428 | 0.0 | 3.34 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00087214 | 0.00087214 | 0.00087214 | 0.0 | 0.05 Other | | 0.2222 | | | 12.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 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 : 790087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790087 -410.54092 -410.54092 -103.88098 357.86282 -336.60529 -332.90048 -410.54092 0 790100 -410.54145 -410.54145 -18.736768 29.564768 -35.078978 -50.696095 -410.54145 0 790200 -410.54157 -410.54157 0.3224035 1.1245213 2.334323 -2.4916338 -410.54157 0 790300 -410.54157 -410.54157 -0.22427401 0.10185064 -0.42743488 -0.34723778 -410.54157 0 790400 -410.54157 -410.54157 -0.16365012 0.076006648 -0.39708095 -0.16987606 -410.54157 0 790500 -410.54157 -410.54157 0.0065069042 -0.072971587 -0.071784356 0.16427666 -410.54157 0 790600 -410.54157 -410.54157 0.0030986697 0.003807249 0.002764339 0.0027244209 -410.54157 0 790700 -410.54157 -410.54157 -3.2102933e-06 -3.4823246e-06 -4.3326605e-06 -1.8158947e-06 -410.54157 0 790733 -410.54157 -410.54157 -3.3089709e-07 -2.3468976e-06 -1.3186263e-06 2.6728326e-06 -410.54157 0 Loop time of 1.19784 on 1 procs for 646 steps with 116 atoms 54.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.540924592 -410.541571845 -410.541571845 Force two-norm initial, final = 0.515251 4.21941e-09 Force max component initial, final = 0.306047 2.28605e-09 Final line search alpha, max atom move = 1 2.28605e-09 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0871 | 1.0871 | 1.0871 | 0.0 | 90.76 Neigh | 0.017985 | 0.017985 | 0.017985 | 0.0 | 1.50 Comm | 0.034367 | 0.034367 | 0.034367 | 0.0 | 2.87 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.01 Modify | 0.00065613 | 0.00065613 | 0.00065613 | 0.0 | 0.05 Other | | 0.05761 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 44 Dangerous builds = 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 : 790733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790733 -410.55909 -410.55909 -105.43661 345.73582 -365.4195 -296.62615 -410.55909 0 790800 -410.55951 -410.55951 -0.78357103 -15.658462 17.120553 -3.8128044 -410.55951 0 790900 -410.55953 -410.55953 0.035133541 1.074817 -0.51452606 -0.45489029 -410.55953 0 791000 -410.55953 -410.55953 -0.27618173 -0.56817279 -0.78867089 0.5282985 -410.55953 0 791100 -410.55953 -410.55953 -0.86999218 -0.011495046 -1.1127883 -1.4856932 -410.55953 0 791200 -410.55953 -410.55953 -0.0021304743 -0.00051438425 0.01399916 -0.019876199 -410.55953 0 791300 -410.55953 -410.55953 -4.495654e-05 -7.3609459e-05 -1.2806809e-05 -4.845335e-05 -410.55953 0 791400 -410.55953 -410.55953 -1.141665e-06 -4.0226504e-06 -9.7779915e-07 1.5754546e-06 -410.55953 0 791500 -410.55953 -410.55953 -1.836511e-08 9.3492279e-08 1.7116604e-07 -3.1975364e-07 -410.55953 0 791600 -410.55953 -410.55953 -9.4225534e-10 7.4531257e-09 -3.6546337e-11 -1.0243345e-08 -410.55953 0 791700 -410.55953 -410.55953 3.2580983e-09 -4.6426243e-09 6.3408523e-10 1.3782834e-08 -410.55953 0 791703 -410.55953 -410.55953 -6.5447096e-09 -3.8631754e-09 -1.0498671e-08 -5.2722828e-09 -410.55953 0 Loop time of 1.61633 on 1 procs for 970 steps with 116 atoms 68.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.559086959 -410.559526152 -410.559526152 Force two-norm initial, final = 0.503378 1.18042e-11 Force max component initial, final = 0.312483 8.97932e-12 Final line search alpha, max atom move = 1 8.97932e-12 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3896 | 1.3896 | 1.3896 | 0.0 | 85.98 Neigh | 0.032546 | 0.032546 | 0.032546 | 0.0 | 2.01 Comm | 0.048746 | 0.048746 | 0.048746 | 0.0 | 3.02 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.01 Modify | 0.0011237 | 0.0011237 | 0.0011237 | 0.0 | 0.07 Other | | 0.144 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 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 : 791703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791703 -410.56007 -410.56007 -4.689789 362.93766 -363.01983 -13.987198 -410.56007 0 791800 -410.56029 -410.56029 -5.8174685 -8.6860431 -6.2683935 -2.497969 -410.56029 0 791900 -410.5603 -410.5603 -1.3738713 -2.4426632 -1.5486219 -0.1303286 -410.5603 0 792000 -410.5603 -410.5603 -1.6891161 -1.0464832 -1.6694595 -2.3514058 -410.5603 0 792100 -410.5603 -410.5603 -0.090053168 0.12100866 -0.23742129 -0.15374687 -410.5603 0 792200 -410.5603 -410.5603 0.0069108867 -0.13356581 -0.18194148 0.33623996 -410.5603 0 792300 -410.5603 -410.5603 -0.023410954 -0.063462449 -0.023112901 0.016342487 -410.5603 0 792400 -410.5603 -410.5603 0.0073381789 0.011594655 0.0021600887 0.0082597928 -410.5603 0 792500 -410.5603 -410.5603 4.967276e-07 7.722449e-07 2.3509242e-07 4.8284547e-07 -410.5603 0 792600 -410.5603 -410.5603 1.8462433e-08 3.2637587e-08 1.7645738e-09 2.0985139e-08 -410.5603 0 792644 -410.5603 -410.5603 1.0045287e-09 -1.4418729e-08 2.7797908e-09 1.4652525e-08 -410.5603 0 Loop time of 1.89289 on 1 procs for 941 steps with 116 atoms 51.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.560071361 -410.560301036 -410.560301036 Force two-norm initial, final = 0.440256 1.82361e-11 Force max component initial, final = 0.310404 1.25289e-11 Final line search alpha, max atom move = 1 1.25289e-11 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7108 | 1.7108 | 1.7108 | 0.0 | 90.38 Neigh | 0.021861 | 0.021861 | 0.021861 | 0.0 | 1.15 Comm | 0.026751 | 0.026751 | 0.026751 | 0.0 | 1.41 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.0010087 | 0.0010087 | 0.0010087 | 0.0 | 0.05 Other | | 0.1324 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 792644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792644 -410.53847 -410.53847 156.75264 378.17587 -327.20923 419.29127 -410.53847 0 792700 -410.53913 -410.53913 20.247536 16.603279 80.552299 -36.412971 -410.53913 0 792800 -410.53915 -410.53915 -0.22733586 -0.8344326 -0.5812191 0.73364413 -410.53915 0 792900 -410.53915 -410.53915 0.37240541 -0.28606653 0.82184127 0.58144148 -410.53915 0 793000 -410.53915 -410.53915 -0.02134392 0.11132299 0.40382569 -0.57918045 -410.53915 0 793100 -410.53915 -410.53915 0.0087191819 0.024737807 0.0079959116 -0.0065761731 -410.53915 0 793200 -410.53915 -410.53915 7.9779566e-05 -0.0002972381 5.8787888e-05 0.00047778891 -410.53915 0 793300 -410.53915 -410.53915 0.00011489895 3.4535309e-05 0.00012994012 0.00018022143 -410.53915 0 793357 -410.53915 -410.53915 -1.9924707e-07 2.7531268e-05 2.0039261e-05 -4.816827e-05 -410.53915 0 Loop time of 0.996552 on 1 procs for 713 steps with 116 atoms 73.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.538465553 -410.539149177 -410.539149177 Force two-norm initial, final = 0.564459 5.07356e-08 Force max component initial, final = 0.358517 4.11829e-08 Final line search alpha, max atom move = 1 4.11829e-08 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85102 | 0.85102 | 0.85102 | 0.0 | 85.40 Neigh | 0.014591 | 0.014591 | 0.014591 | 0.0 | 1.46 Comm | 0.036143 | 0.036143 | 0.036143 | 0.0 | 3.63 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.01 Modify | 0.00073671 | 0.00073671 | 0.00073671 | 0.0 | 0.07 Other | | 0.09392 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 793357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793357 -410.49223 -410.49223 177.6666 268.66135 -302.79092 567.12938 -410.49223 0 793400 -410.49368 -410.49368 -9.5984796 -54.883454 -0.40471082 26.492727 -410.49368 0 793500 -410.49374 -410.49374 -9.553181 -3.5894547 -13.324736 -11.745353 -410.49374 0 793600 -410.49374 -410.49374 -0.87019601 -1.2467992 -0.84982786 -0.513961 -410.49374 0 793700 -410.49374 -410.49374 -0.0012670543 -0.00028144883 -0.004482332 0.00096261811 -410.49374 0 793735 -410.49374 -410.49374 -0.001718584 -0.0024307942 -0.00050081508 -0.0022241427 -410.49374 0 Loop time of 0.817091 on 1 procs for 378 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.492226369 -410.493742048 -410.493742048 Force two-norm initial, final = 0.613907 3.29144e-06 Force max component initial, final = 0.48498 2.0787e-06 Final line search alpha, max atom move = 1 2.0787e-06 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7007 | 0.7007 | 0.7007 | 0.0 | 85.75 Neigh | 0.020084 | 0.020084 | 0.020084 | 0.0 | 2.46 Comm | 0.027408 | 0.027408 | 0.027408 | 0.0 | 3.35 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00042248 | 0.00042248 | 0.00042248 | 0.0 | 0.05 Other | | 0.06838 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 46 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 793735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793735 -410.42214 -410.42214 209.88153 147.72175 -259.46256 741.38541 -410.42214 0 793800 -410.42498 -410.42498 26.555888 27.20199 22.623337 29.842338 -410.42498 0 793900 -410.425 -410.425 2.8822716 9.3439364 4.5986174 -5.2957388 -410.425 0 794000 -410.425 -410.425 0.069235389 0.20075867 0.65246654 -0.64551905 -410.425 0 794013 -410.425 -410.425 -0.085058655 -0.034596666 -0.10325005 -0.11732925 -410.425 0 Loop time of 0.605844 on 1 procs for 278 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.422143834 -410.425002471 -410.425002471 Force two-norm initial, final = 0.716873 0.000164114 Force max component initial, final = 0.634079 0.000100327 Final line search alpha, max atom move = 1 0.000100327 Iterations, force evaluations = 278 556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46629 | 0.46629 | 0.46629 | 0.0 | 76.96 Neigh | 0.059355 | 0.059355 | 0.059355 | 0.0 | 9.80 Comm | 0.02176 | 0.02176 | 0.02176 | 0.0 | 3.59 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.01 Modify | 0.016422 | 0.016422 | 0.016422 | 0.0 | 2.71 Other | | 0.04196 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 63 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 794013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794013 -410.33223 -410.33223 273.81514 53.0611 -207.37888 975.76319 -410.33223 0 794100 -410.33686 -410.33686 4.3595925 1.788862 3.0878224 8.2020933 -410.33686 0 794200 -410.3369 -410.3369 -3.4805779 -0.84516762 -8.6061121 -0.99045413 -410.3369 0 794300 -410.3369 -410.3369 0.12107425 -0.78018222 0.3113544 0.83205055 -410.3369 0 794400 -410.3369 -410.3369 -0.10665572 -0.7123123 0.005368321 0.38697682 -410.3369 0 794469 -410.3369 -410.3369 -0.0013529706 0.0056369289 -0.0034087118 -0.0062871288 -410.3369 0 Loop time of 0.887747 on 1 procs for 456 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.332233448 -410.336900731 -410.336900731 Force two-norm initial, final = 0.898621 8.20116e-06 Force max component initial, final = 0.834667 5.37668e-06 Final line search alpha, max atom move = 1 5.37668e-06 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71079 | 0.71079 | 0.71079 | 0.0 | 80.07 Neigh | 0.047849 | 0.047849 | 0.047849 | 0.0 | 5.39 Comm | 0.026328 | 0.026328 | 0.026328 | 0.0 | 2.97 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.01 Modify | 0.013075 | 0.013075 | 0.013075 | 0.0 | 1.47 Other | | 0.08962 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 794469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794469 -410.22977 -410.22977 323.94365 -32.15792 -150.3348 1154.3237 -410.22977 0 794500 -410.23555 -410.23555 -44.27476 -88.167629 -22.511617 -22.145035 -410.23555 0 794600 -410.23597 -410.23597 -11.0161 -10.461364 -3.4676063 -19.11933 -410.23597 0 794700 -410.23597 -410.23597 0.31373883 -0.53685473 -0.13957043 1.6176417 -410.23597 0 794800 -410.23597 -410.23597 0.0097551325 -0.040344972 0.0041969215 0.065413448 -410.23597 0 794900 -410.23597 -410.23597 -0.00017251896 -0.00052058745 0.0013032299 -0.0013001994 -410.23597 0 795000 -410.23597 -410.23597 -2.2541653e-06 -2.1888516e-06 -3.0521212e-06 -1.5215231e-06 -410.23597 0 795100 -410.23597 -410.23597 4.3594268e-10 3.39989e-09 -1.4847793e-09 -6.0728264e-10 -410.23597 0 795200 -410.23597 -410.23597 -5.40125e-09 -1.2686772e-08 1.2336494e-09 -4.7506271e-09 -410.23597 0 795212 -410.23597 -410.23597 -4.3635624e-09 -4.0166448e-09 -1.8361627e-09 -7.2378797e-09 -410.23597 0 Loop time of 1.48998 on 1 procs for 743 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.229766533 -410.235974569 -410.235974569 Force two-norm initial, final = 1.04729 7.4274e-12 Force max component initial, final = 0.987621 6.19098e-12 Final line search alpha, max atom move = 1 6.19098e-12 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2159 | 1.2159 | 1.2159 | 0.0 | 81.60 Neigh | 0.058375 | 0.058375 | 0.058375 | 0.0 | 3.92 Comm | 0.034549 | 0.034549 | 0.034549 | 0.0 | 2.32 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.01 Modify | 0.00074077 | 0.00074077 | 0.00074077 | 0.0 | 0.05 Other | | 0.1803 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 795212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795212 -410.12294 -410.12294 385.33221 -67.588578 -75.710871 1299.2961 -410.12294 0 795300 -410.13056 -410.13056 -15.918757 -28.434281 -36.277152 16.955161 -410.13056 0 795400 -410.13062 -410.13062 0.61685425 2.2441767 0.17128937 -0.56490327 -410.13062 0 795500 -410.13062 -410.13062 2.2379201 1.8077207 1.6675993 3.2384401 -410.13062 0 795600 -410.13062 -410.13062 0.22827022 0.62609228 -0.43065792 0.4893763 -410.13062 0 795700 -410.13062 -410.13062 0.055940247 0.062366307 0.052539266 0.052915168 -410.13062 0 795798 -410.13062 -410.13062 -0.0052775021 -0.0050486067 0.012337246 -0.023121146 -410.13062 0 Loop time of 0.769619 on 1 procs for 586 steps with 116 atoms 73.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.122941572 -410.130619148 -410.130619148 Force two-norm initial, final = 1.169 2.29325e-05 Force max component initial, final = 1.11197 1.97831e-05 Final line search alpha, max atom move = 1 1.97831e-05 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56909 | 0.56909 | 0.56909 | 0.0 | 73.94 Neigh | 0.05826 | 0.05826 | 0.05826 | 0.0 | 7.57 Comm | 0.064861 | 0.064861 | 0.064861 | 0.0 | 8.43 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.01 Modify | 0.00049424 | 0.00049424 | 0.00049424 | 0.0 | 0.06 Other | | 0.07683 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 795798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795798 -410.01991 -410.01991 350.53349 -143.12767 -67.307596 1262.0357 -410.01991 0 795800 -410.02042 -410.02042 24.680881 120.41561 131.02174 -177.39471 -410.02042 0 795900 -410.02692 -410.02692 10.851663 18.531062 6.6617643 7.3621638 -410.02692 0 796000 -410.02694 -410.02694 -1.4242724 -2.9355986 6.7108222 -8.0480409 -410.02694 0 796100 -410.02694 -410.02694 0.69405894 -0.28718013 3.0381556 -0.66879865 -410.02694 0 796200 -410.02694 -410.02694 0.0029492182 -0.1743331 -0.01614743 0.19932819 -410.02694 0 796300 -410.02694 -410.02694 0.046978048 0.035478845 0.067043102 0.038412196 -410.02694 0 796400 -410.02694 -410.02694 0.0015557259 -0.0025564188 0.001867903 0.0053556933 -410.02694 0 796500 -410.02694 -410.02694 0.00020164336 0.0002794649 0.00027596184 4.9503347e-05 -410.02694 0 796600 -410.02694 -410.02694 -1.6625606e-08 -2.0093779e-08 -1.9393007e-09 -2.7843737e-08 -410.02694 0 796674 -410.02694 -410.02694 4.0501057e-09 7.4821884e-09 7.6074208e-09 -2.9392922e-09 -410.02694 0 Loop time of 0.940075 on 1 procs for 876 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 = -410.01990864 -410.026940812 -410.026940812 Force two-norm initial, final = 1.14152 9.77372e-12 Force max component initial, final = 1.08048 6.51512e-12 Final line search alpha, max atom move = 1 6.51512e-12 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80056 | 0.80056 | 0.80056 | 0.0 | 85.16 Neigh | 0.037264 | 0.037264 | 0.037264 | 0.0 | 3.96 Comm | 0.025929 | 0.025929 | 0.025929 | 0.0 | 2.76 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00086093 | 0.00086093 | 0.00086093 | 0.0 | 0.09 Other | | 0.07531 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 84 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 796674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796674 -409.92224 -409.92224 374.63137 -110.17307 -14.955315 1249.0225 -409.92224 0 796700 -409.92836 -409.92836 -11.508453 -9.8142424 -15.625875 -9.0852401 -409.92836 0 796800 -409.92895 -409.92895 1.8625304 5.4097802 2.2357749 -2.0579638 -409.92895 0 796900 -409.92896 -409.92896 -0.5605665 -0.51691087 -0.15888525 -1.0059034 -409.92896 0 797000 -409.92896 -409.92896 0.095345824 0.23874012 0.015048214 0.032249141 -409.92896 0 797100 -409.92896 -409.92896 -0.020629825 -0.018326185 -0.031397204 -0.012166086 -409.92896 0 797200 -409.92896 -409.92896 -0.00012772669 -0.0011186818 -0.00018576595 0.00092126768 -409.92896 0 797300 -409.92896 -409.92896 -2.2918427e-05 -7.220178e-06 -1.8338722e-05 -4.3196381e-05 -409.92896 0 797400 -409.92896 -409.92896 -1.57105e-06 -1.2677907e-06 -1.6137252e-06 -1.831634e-06 -409.92896 0 797500 -409.92896 -409.92896 2.322858e-08 6.7426716e-08 9.8258023e-09 -7.5667792e-09 -409.92896 0 797600 -409.92896 -409.92896 -1.2435975e-10 6.2622512e-10 -1.7147344e-09 7.1543005e-10 -409.92896 0 797635 -409.92896 -409.92896 -1.7830914e-09 -6.4441567e-09 -1.6239497e-09 2.7188322e-09 -409.92896 0 Loop time of 1.62254 on 1 procs for 961 steps with 116 atoms 63.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.922243376 -409.928964917 -409.928964917 Force two-norm initial, final = 1.12454 6.36799e-12 Force max component initial, final = 1.06968 5.52181e-12 Final line search alpha, max atom move = 1 5.52181e-12 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.401 | 1.401 | 1.401 | 0.0 | 86.35 Neigh | 0.056441 | 0.056441 | 0.056441 | 0.0 | 3.48 Comm | 0.046777 | 0.046777 | 0.046777 | 0.0 | 2.88 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.01 Modify | 0.0010049 | 0.0010049 | 0.0010049 | 0.0 | 0.06 Other | | 0.1171 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 134 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 797635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797635 -409.92149 -409.92149 23.418121 2.9025984 -23.015351 90.367117 -409.92149 0 797700 -409.92152 -409.92152 3.4138774 -0.61987197 3.5081845 7.3533196 -409.92152 0 797800 -409.92152 -409.92152 0.96714187 1.4442116 1.7347425 -0.27752853 -409.92152 0 797900 -409.92152 -409.92152 0.37015808 1.108754 -0.0016013399 0.003321537 -409.92152 0 798000 -409.92152 -409.92152 0.039259591 0.11629894 0.084077687 -0.082597849 -409.92152 0 798100 -409.92152 -409.92152 0.0038069743 0.0037300966 0.0044045505 0.0032862758 -409.92152 0 798200 -409.92152 -409.92152 4.9842673e-07 -3.6013151e-06 2.3258607e-06 2.7707346e-06 -409.92152 0 798300 -409.92152 -409.92152 2.8150815e-08 2.989305e-07 6.7896739e-09 -2.2126773e-07 -409.92152 0 798342 -409.92152 -409.92152 1.3279842e-08 -7.9580845e-08 8.8643102e-08 3.0777268e-08 -409.92152 0 Loop time of 1.14993 on 1 procs for 707 steps with 116 atoms 73.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.921487218 -409.921524751 -409.921524751 Force two-norm initial, final = 0.0834461 1.0586e-10 Force max component initial, final = 0.0774186 7.59445e-11 Final line search alpha, max atom move = 1 7.59445e-11 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0073 | 1.0073 | 1.0073 | 0.0 | 87.60 Neigh | 0.0061865 | 0.0061865 | 0.0061865 | 0.0 | 0.54 Comm | 0.024455 | 0.024455 | 0.024455 | 0.0 | 2.13 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00086355 | 0.00086355 | 0.00086355 | 0.0 | 0.08 Other | | 0.111 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4279 ave 4279 max 4279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 798342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798342 -409.82595 -409.82595 310.55051 -186.76787 -28.255716 1146.6751 -409.82595 0 798400 -409.83143 -409.83143 -0.26585629 -17.937446 9.4138211 7.7260557 -409.83143 0 798500 -409.83152 -409.83152 -11.433238 -6.5760447 -20.985818 -6.7378524 -409.83152 0 798600 -409.83152 -409.83152 -0.058385285 0.8763411 -0.25187617 -0.79962078 -409.83152 0 798700 -409.83152 -409.83152 0.055353682 0.016944004 0.027769967 0.12134707 -409.83152 0 798800 -409.83152 -409.83152 -0.00013690787 -0.00062691813 -0.00020040597 0.0004166005 -409.83152 0 798900 -409.83152 -409.83152 -2.3653653e-08 -8.6936225e-09 -1.8084827e-08 -4.418251e-08 -409.83152 0 799000 -409.83152 -409.83152 -5.2323893e-09 -5.5387267e-09 -3.9202099e-09 -6.2382314e-09 -409.83152 0 799022 -409.83152 -409.83152 -6.2754916e-09 -6.7773161e-09 -4.4631094e-10 -1.1602848e-08 -409.83152 0 Loop time of 1.33969 on 1 procs for 680 steps with 116 atoms 60.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.825954124 -409.831520864 -409.831520864 Force two-norm initial, final = 1.04031 1.16267e-11 Force max component initial, final = 0.982394 9.93889e-12 Final line search alpha, max atom move = 1 9.93889e-12 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1644 | 1.1644 | 1.1644 | 0.0 | 86.92 Neigh | 0.035967 | 0.035967 | 0.035967 | 0.0 | 2.68 Comm | 0.052571 | 0.052571 | 0.052571 | 0.0 | 3.92 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.01 Modify | 0.00077534 | 0.00077534 | 0.00077534 | 0.0 | 0.06 Other | | 0.08581 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4280 ave 4280 max 4280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 64 Dangerous builds = 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 : 799022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799022 -409.74737 -409.74737 278.43847 -178.27732 -11.051824 1024.6446 -409.74737 0 799100 -409.75172 -409.75172 -21.372833 -6.2727581 -37.514061 -20.331681 -409.75172 0 799200 -409.75178 -409.75178 -1.3000452 -0.35670517 -0.15788436 -3.385546 -409.75178 0 799300 -409.75178 -409.75178 -0.055519602 -0.13160691 0.2151491 -0.250101 -409.75178 0 799400 -409.75178 -409.75178 0.35137898 0.42430941 0.28621969 0.34360785 -409.75178 0 799500 -409.75178 -409.75178 -0.0024710362 -0.0045921251 0.003035263 -0.0058562464 -409.75178 0 799536 -409.75178 -409.75178 -0.0025059312 -0.0021335628 -0.0034451996 -0.0019390311 -409.75178 0 Loop time of 0.933421 on 1 procs for 514 steps with 116 atoms 68.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.747371743 -409.751783779 -409.751783779 Force two-norm initial, final = 0.930338 4.06849e-06 Force max component initial, final = 0.878114 2.95325e-06 Final line search alpha, max atom move = 1 2.95325e-06 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7244 | 0.7244 | 0.7244 | 0.0 | 77.61 Neigh | 0.077956 | 0.077956 | 0.077956 | 0.0 | 8.35 Comm | 0.039767 | 0.039767 | 0.039767 | 0.0 | 4.26 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00062251 | 0.00062251 | 0.00062251 | 0.0 | 0.07 Other | | 0.09054 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4274 ave 4274 max 4274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 71 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 799536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799536 -409.68045 -409.68045 239.60789 -159.34123 0.51062197 877.65426 -409.68045 0 799600 -409.68361 -409.68361 19.022909 30.647317 -27.599498 54.020909 -409.68361 0 799700 -409.68367 -409.68367 3.368423 4.3100261 2.5998728 3.1953701 -409.68367 0 799800 -409.68367 -409.68367 -0.074975933 0.016391067 -0.031628284 -0.20969058 -409.68367 0 799900 -409.68367 -409.68367 -0.0030408397 -0.018940337 -0.012900358 0.022718177 -409.68367 0 799971 -409.68367 -409.68367 4.0885578e-05 0.0027673726 -0.0013394171 -0.0013052987 -409.68367 0 Loop time of 0.710107 on 1 procs for 435 steps with 116 atoms 72.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.680449643 -409.683674924 -409.683674924 Force two-norm initial, final = 0.797388 4.98106e-06 Force max component initial, final = 0.752358 2.37321e-06 Final line search alpha, max atom move = 1 2.37321e-06 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55099 | 0.55099 | 0.55099 | 0.0 | 77.59 Neigh | 0.047022 | 0.047022 | 0.047022 | 0.0 | 6.62 Comm | 0.032385 | 0.032385 | 0.032385 | 0.0 | 4.56 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.01 Modify | 0.00048828 | 0.00048828 | 0.00048828 | 0.0 | 0.07 Other | | 0.07913 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4275 ave 4275 max 4275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19507 ave 19507 max 19507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19507 Ave neighs/atom = 168.164 Neighbor list builds = 61 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 : 799971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799971 -409.62579 -409.62579 201.87838 -128.97413 14.146057 720.46321 -409.62579 0 800000 -409.62781 -409.62781 -47.564342 61.068042 -82.787825 -120.97324 -409.62781 0 800100 -409.62798 -409.62798 -0.29827873 -0.84916441 -2.1082061 2.0625343 -409.62798 0 800200 -409.62798 -409.62798 0.018423275 -0.69383746 3.1024261 -2.3533188 -409.62798 0 800300 -409.62798 -409.62798 0.34633911 -0.64979287 0.2301539 1.4586563 -409.62798 0 800400 -409.62798 -409.62798 0.022509661 0.10924046 0.056479723 -0.098191203 -409.62798 0 800500 -409.62798 -409.62798 0.011478461 0.10178362 -0.074913276 0.007565042 -409.62798 0 800560 -409.62798 -409.62798 0.00065539806 0.0083277271 0.019806047 -0.02616758 -409.62798 0 Loop time of 0.796875 on 1 procs for 589 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.625787438 -409.62798494 -409.62798494 Force two-norm initial, final = 0.654177 2.99716e-05 Force max component initial, final = 0.617764 2.24361e-05 Final line search alpha, max atom move = 1 2.24361e-05 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64177 | 0.64177 | 0.64177 | 0.0 | 80.54 Neigh | 0.057724 | 0.057724 | 0.057724 | 0.0 | 7.24 Comm | 0.020875 | 0.020875 | 0.020875 | 0.0 | 2.62 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00066948 | 0.00066948 | 0.00066948 | 0.0 | 0.08 Other | | 0.0757 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4276 ave 4276 max 4276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19515 ave 19515 max 19515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19515 Ave neighs/atom = 168.233 Neighbor list builds = 49 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 800560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800560 -409.58427 -409.58427 183.45005 -83.262412 65.11658 568.49599 -409.58427 0 800600 -409.58559 -409.58559 -12.633574 -37.469272 4.3609102 -4.7923589 -409.58559 0 800700 -409.58564 -409.58564 1.6010027 1.2954349 2.0979597 1.4096135 -409.58564 0 800800 -409.58564 -409.58564 -0.029094676 -0.36948728 1.1476994 -0.86549615 -409.58564 0 800900 -409.58564 -409.58564 -0.051872719 0.22909018 -0.13393829 -0.25077005 -409.58564 0 801000 -409.58564 -409.58564 -0.0058259525 0.024097079 0.032689647 -0.074264583 -409.58564 0 801100 -409.58564 -409.58564 -0.00017563279 -8.2766062e-06 0.00062008753 -0.0011387093 -409.58564 0 801200 -409.58564 -409.58564 -4.6065471e-06 -8.2927672e-06 -1.5615112e-06 -3.9653631e-06 -409.58564 0 801300 -409.58564 -409.58564 -2.6818669e-10 -4.006132e-08 3.9617427e-08 -3.6066778e-10 -409.58564 0 801400 -409.58564 -409.58564 -7.2471647e-09 -8.9788478e-09 -7.7747459e-09 -4.9879003e-09 -409.58564 0 801406 -409.58564 -409.58564 -5.5910659e-09 -3.5569341e-09 4.2075792e-09 -1.7423843e-08 -409.58564 0 Loop time of 1.30336 on 1 procs for 846 steps with 116 atoms 78.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.584269071 -409.585644196 -409.585644196 Force two-norm initial, final = 0.516643 1.76125e-11 Force max component initial, final = 0.487568 1.49431e-11 Final line search alpha, max atom move = 1 1.49431e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.054 | 1.054 | 1.054 | 0.0 | 80.87 Neigh | 0.053994 | 0.053994 | 0.053994 | 0.0 | 4.14 Comm | 0.055559 | 0.055559 | 0.055559 | 0.0 | 4.26 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.02 Modify | 0.0010393 | 0.0010393 | 0.0010393 | 0.0 | 0.08 Other | | 0.1385 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4285 ave 4285 max 4285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 801406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801406 -409.5557 -409.5557 104.34439 -62.629546 3.8061306 371.85658 -409.5557 0 801500 -409.5563 -409.5563 1.8149685 2.2122662 -0.52868956 3.7613289 -409.5563 0 801600 -409.5563 -409.5563 0.53184549 1.0606573 0.82165415 -0.28677493 -409.5563 0 801700 -409.5563 -409.5563 0.44485215 0.98347772 0.41823938 -0.067160639 -409.5563 0 801800 -409.5563 -409.5563 -0.040308643 -0.035128242 -0.036607694 -0.049189993 -409.5563 0 801900 -409.5563 -409.5563 -2.7056655e-05 0.0003719556 0.00057261285 -0.0010257384 -409.5563 0 802000 -409.5563 -409.5563 4.6807317e-07 3.9460715e-06 4.7925047e-06 -7.3343567e-06 -409.5563 0 802100 -409.5563 -409.5563 -2.7470063e-08 6.0367402e-08 -1.1515172e-07 -2.7625872e-08 -409.5563 0 802126 -409.5563 -409.5563 -2.5921127e-10 4.5346092e-09 1.421231e-09 -6.733474e-09 -409.5563 0 Loop time of 1.113 on 1 procs for 720 steps with 116 atoms 62.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.555701196 -409.556297087 -409.556297087 Force two-norm initial, final = 0.33702 8.38652e-12 Force max component initial, final = 0.318982 5.77585e-12 Final line search alpha, max atom move = 1 5.77585e-12 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91687 | 0.91687 | 0.91687 | 0.0 | 82.38 Neigh | 0.025087 | 0.025087 | 0.025087 | 0.0 | 2.25 Comm | 0.036211 | 0.036211 | 0.036211 | 0.0 | 3.25 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00066328 | 0.00066328 | 0.00066328 | 0.0 | 0.06 Other | | 0.134 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4286 ave 4286 max 4286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 30 Dangerous builds = 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 : 802126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802126 -409.54013 -409.54013 112.05489 67.039821 32.814523 236.31032 -409.54013 0 802200 -409.54038 -409.54038 -0.56785958 -2.3231987 0.87534633 -0.25572639 -409.54038 0 802300 -409.54038 -409.54038 -0.36423649 -0.16988587 0.20741822 -1.1302418 -409.54038 0 802400 -409.54038 -409.54038 0.06237737 -0.0080904407 -0.062025757 0.25724831 -409.54038 0 802500 -409.54038 -409.54038 -0.14400329 -0.43299824 -0.34949281 0.35048117 -409.54038 0 802600 -409.54038 -409.54038 0.00012724602 0.00025826386 0.00030915764 -0.00018568345 -409.54038 0 802700 -409.54038 -409.54038 0.00017583741 0.00010660216 0.00024427862 0.00017663143 -409.54038 0 802800 -409.54038 -409.54038 3.2886144e-07 -7.5333729e-06 6.0524364e-06 2.4675208e-06 -409.54038 0 802900 -409.54038 -409.54038 -4.4228151e-07 -4.0218276e-07 -3.4806622e-07 -5.7659555e-07 -409.54038 0 802979 -409.54038 -409.54038 5.8505458e-10 3.5890304e-09 -2.5599929e-09 7.2612622e-10 -409.54038 0 Loop time of 1.30638 on 1 procs for 853 steps with 116 atoms 67.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.540130934 -409.540378329 -409.540378329 Force two-norm initial, final = 0.220933 4.39908e-12 Force max component initial, final = 0.202733 3.07931e-12 Final line search alpha, max atom move = 1 3.07931e-12 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1261 | 1.1261 | 1.1261 | 0.0 | 86.20 Neigh | 0.018606 | 0.018606 | 0.018606 | 0.0 | 1.42 Comm | 0.025652 | 0.025652 | 0.025652 | 0.0 | 1.96 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00084066 | 0.00084066 | 0.00084066 | 0.0 | 0.06 Other | | 0.135 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4294 ave 4294 max 4294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 40 Dangerous builds = 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 : 802979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802979 -409.53874 -409.53874 17.663051 10.201355 13.417494 29.370302 -409.53874 0 803000 -409.53877 -409.53877 6.3704343 7.6743482 -2.5193543 13.956309 -409.53877 0 803100 -409.53877 -409.53877 -0.83358304 -1.5141148 -2.001294 1.0146597 -409.53877 0 803200 -409.53877 -409.53877 -0.87550476 -0.82714034 -0.55542137 -1.2439526 -409.53877 0 803300 -409.53877 -409.53877 -0.23409234 0.08226839 -0.013541725 -0.77100368 -409.53877 0 803400 -409.53877 -409.53877 0.026863714 0.019247541 0.052669967 0.008673635 -409.53877 0 803500 -409.53877 -409.53877 4.649952e-06 1.8029465e-05 -6.6088661e-08 -4.0135204e-06 -409.53877 0 803600 -409.53877 -409.53877 -1.5677977e-07 -1.0505548e-06 1.0341957e-06 -4.5398025e-07 -409.53877 0 803700 -409.53877 -409.53877 4.1062064e-08 7.1932425e-08 2.0927397e-08 3.0326369e-08 -409.53877 0 803800 -409.53877 -409.53877 2.2136833e-09 2.2787913e-09 1.3960693e-09 2.9661894e-09 -409.53877 0 803897 -409.53877 -409.53877 8.2851515e-09 7.1387103e-09 1.2902358e-08 4.8143866e-09 -409.53877 0 Loop time of 1.33437 on 1 procs for 918 steps with 116 atoms 73.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.538739961 -409.538770366 -409.538770366 Force two-norm initial, final = 0.0358811 1.33765e-11 Force max component initial, final = 0.0251999 1.10704e-11 Final line search alpha, max atom move = 1 1.10704e-11 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1794 | 1.1794 | 1.1794 | 0.0 | 88.39 Neigh | 0.022437 | 0.022437 | 0.022437 | 0.0 | 1.68 Comm | 0.027789 | 0.027789 | 0.027789 | 0.0 | 2.08 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.00098538 | 0.00098538 | 0.00098538 | 0.0 | 0.07 Other | | 0.1035 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4285 ave 4285 max 4285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 14 Dangerous builds = 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 : 803897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803897 -409.55088 -409.55088 -111.62515 -83.964976 -51.55119 -199.35927 -409.55088 0 803900 -409.55091 -409.55091 161.84106 164.95409 36.293284 284.27581 -409.55091 0 804000 -409.55106 -409.55106 1.7264798 0.91410126 1.7168911 2.548447 -409.55106 0 804100 -409.55106 -409.55106 1.1076294 1.9381729 0.21923129 1.1654841 -409.55106 0 804200 -409.55106 -409.55106 0.29455988 0.1521672 0.34225091 0.38926154 -409.55106 0 804300 -409.55106 -409.55106 0.29986321 0.21806458 0.36677319 0.31475186 -409.55106 0 804400 -409.55106 -409.55106 0.00038011595 0.00055487379 0.0016542678 -0.0010687937 -409.55106 0 804500 -409.55106 -409.55106 1.8441864e-05 0.00031250222 -0.00010420182 -0.00015297481 -409.55106 0 804600 -409.55106 -409.55106 1.1992051e-07 7.8713563e-07 2.4586847e-07 -6.7324257e-07 -409.55106 0 804700 -409.55106 -409.55106 -4.9119278e-09 -8.7943051e-09 -6.81967e-09 8.7819163e-10 -409.55106 0 804800 -409.55106 -409.55106 -1.1168613e-08 1.8860496e-09 -2.2256529e-08 -1.313536e-08 -409.55106 0 804882 -409.55106 -409.55106 -5.2823035e-09 -1.3153271e-08 7.4062135e-09 -1.0099853e-08 -409.55106 0 Loop time of 1.34592 on 1 procs for 985 steps with 116 atoms 71.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.550879505 -409.551060871 -409.551060871 Force two-norm initial, final = 0.197469 1.58781e-11 Force max component initial, final = 0.171054 1.1285e-11 Final line search alpha, max atom move = 1 1.1285e-11 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1876 | 1.1876 | 1.1876 | 0.0 | 88.24 Neigh | 0.017143 | 0.017143 | 0.017143 | 0.0 | 1.27 Comm | 0.027148 | 0.027148 | 0.027148 | 0.0 | 2.02 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.0009923 | 0.0009923 | 0.0009923 | 0.0 | 0.07 Other | | 0.1128 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4284 ave 4284 max 4284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 34 Dangerous builds = 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 : 804882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804882 -409.5768 -409.5768 -91.304075 56.552656 -10.023044 -320.44184 -409.5768 0 804900 -409.57721 -409.57721 -12.260305 -13.213312 2.5784711 -26.146074 -409.57721 0 805000 -409.57726 -409.57726 6.6893413 4.2703478 9.0423172 6.7553589 -409.57726 0 805100 -409.57727 -409.57727 -0.37501643 -0.47845765 -0.4932598 -0.15333184 -409.57727 0 805200 -409.57727 -409.57727 0.32327882 0.61632302 0.052596719 0.30091674 -409.57727 0 805300 -409.57727 -409.57727 0.011040943 0.0121117 0.0091938943 0.011817234 -409.57727 0 805400 -409.57727 -409.57727 0.0014741148 0.0048724037 0.0051014956 -0.0055515549 -409.57727 0 805500 -409.57727 -409.57727 0.00015842996 8.5768354e-05 9.6539017e-05 0.00029298252 -409.57727 0 805600 -409.57727 -409.57727 5.2503751e-06 5.29269e-06 5.2445232e-06 5.2139121e-06 -409.57727 0 805700 -409.57727 -409.57727 -8.8379219e-09 -3.0125192e-08 8.6959996e-09 -5.0845732e-09 -409.57727 0 805778 -409.57727 -409.57727 1.2175551e-09 4.266234e-09 -1.2672339e-10 -4.8684542e-10 -409.57727 0 Loop time of 0.8733 on 1 procs for 896 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.576802478 -409.577265492 -409.577265492 Force two-norm initial, final = 0.290924 3.83453e-12 Force max component initial, final = 0.274916 3.65958e-12 Final line search alpha, max atom move = 1 3.65958e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74318 | 0.74318 | 0.74318 | 0.0 | 85.10 Neigh | 0.029102 | 0.029102 | 0.029102 | 0.0 | 3.33 Comm | 0.025635 | 0.025635 | 0.025635 | 0.0 | 2.94 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00081468 | 0.00081468 | 0.00081468 | 0.0 | 0.09 Other | | 0.0744 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4283 ave 4283 max 4283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 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 : 805778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805778 -409.61517 -409.61517 -151.01764 80.264223 -40.363002 -492.95414 -409.61517 0 805800 -409.61615 -409.61615 -50.663204 24.160077 -147.38216 -28.767531 -409.61615 0 805900 -409.61628 -409.61628 4.0537379 2.7476547 7.327117 2.0864421 -409.61628 0 806000 -409.61628 -409.61628 0.78464754 0.7656471 -0.9219701 2.5102656 -409.61628 0 806100 -409.61628 -409.61628 -0.49526866 -1.1064628 -0.34816626 -0.031176917 -409.61628 0 806200 -409.61628 -409.61628 0.038191519 -0.089046234 0.10307745 0.10054334 -409.61628 0 806300 -409.61628 -409.61628 -0.028888858 -0.00046740928 -0.048193356 -0.038005809 -409.61628 0 806400 -409.61628 -409.61628 8.0579586e-05 0.00011083479 -4.9863754e-05 0.00018076772 -409.61628 0 806500 -409.61628 -409.61628 9.3280408e-07 4.2244952e-05 -0.00012068599 8.1239446e-05 -409.61628 0 806600 -409.61628 -409.61628 3.1470025e-09 2.8920515e-09 6.5220318e-09 2.6924235e-11 -409.61628 0 806686 -409.61628 -409.61628 8.5938238e-10 4.4825756e-09 8.015987e-10 -2.7060272e-09 -409.61628 0 Loop time of 0.988799 on 1 procs for 908 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.615169486 -409.616282848 -409.616282848 Force two-norm initial, final = 0.447645 6.36516e-12 Force max component initial, final = 0.422875 3.84437e-12 Final line search alpha, max atom move = 1 3.84437e-12 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82497 | 0.82497 | 0.82497 | 0.0 | 83.43 Neigh | 0.028292 | 0.028292 | 0.028292 | 0.0 | 2.86 Comm | 0.026263 | 0.026263 | 0.026263 | 0.0 | 2.66 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00086713 | 0.00086713 | 0.00086713 | 0.0 | 0.09 Other | | 0.1082 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19538 ave 19538 max 19538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19538 Ave neighs/atom = 168.431 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 : 806686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806686 -409.66673 -409.66673 -198.60356 106.49004 -50.957346 -651.34337 -409.66673 0 806700 -409.66835 -409.66835 -13.688611 -50.266211 34.88044 -25.680061 -409.66835 0 806800 -409.66865 -409.66865 -12.111712 -23.356627 11.579307 -24.557816 -409.66865 0 806900 -409.66866 -409.66866 0.44429281 0.8613285 0.87103735 -0.39948742 -409.66866 0 807000 -409.66866 -409.66866 1.2557021 1.1984933 1.8737016 0.69491136 -409.66866 0 807100 -409.66866 -409.66866 -0.4747479 -0.60412591 -0.22209992 -0.59801785 -409.66866 0 807200 -409.66866 -409.66866 -0.092831652 0.16621205 -0.26363348 -0.18107352 -409.66866 0 807300 -409.66866 -409.66866 -0.0097243134 0.0077476586 -0.018089992 -0.018830607 -409.66866 0 807400 -409.66866 -409.66866 0.00026115389 -0.0017248931 0.002193689 0.00031466579 -409.66866 0 807500 -409.66866 -409.66866 -0.00031985524 -0.00030434902 -0.00035416892 -0.00030104777 -409.66866 0 807600 -409.66866 -409.66866 -1.2085186e-08 -1.6277708e-08 -1.8721363e-08 -1.2564876e-09 -409.66866 0 807700 -409.66866 -409.66866 5.7754731e-09 2.2969596e-09 -1.6160875e-09 1.6645547e-08 -409.66866 0 807800 -409.66866 -409.66866 2.517701e-10 -1.0440284e-09 -1.0008617e-09 2.8002004e-09 -409.66866 0 807861 -409.66866 -409.66866 -3.0312996e-09 -9.1605807e-09 -3.0289691e-09 3.0956511e-09 -409.66866 0 Loop time of 1.95181 on 1 procs for 1175 steps with 116 atoms 62.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.666733421 -409.668660415 -409.668660415 Force two-norm initial, final = 0.591265 8.7432e-12 Force max component initial, final = 0.558651 7.8544e-12 Final line search alpha, max atom move = 1 7.8544e-12 Iterations, force evaluations = 1175 2350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.659 | 1.659 | 1.659 | 0.0 | 85.00 Neigh | 0.030633 | 0.030633 | 0.030633 | 0.0 | 1.57 Comm | 0.071331 | 0.071331 | 0.071331 | 0.0 | 3.65 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.01 Modify | 0.0011501 | 0.0011501 | 0.0011501 | 0.0 | 0.06 Other | | 0.1894 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4280 ave 4280 max 4280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19546 ave 19546 max 19546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19546 Ave neighs/atom = 168.5 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 807861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807861 -409.73076 -409.73076 -214.81551 141.52033 -8.6941997 -777.27268 -409.73076 0 807900 -409.73343 -409.73343 -8.1675127 -17.419256 -2.6172531 -4.4660289 -409.73343 0 808000 -409.73355 -409.73355 0.61999398 -0.55184581 3.5730317 -1.1612039 -409.73355 0 808100 -409.73355 -409.73355 0.79525621 1.4497856 0.4847591 0.45122393 -409.73355 0 808200 -409.73355 -409.73355 0.39024727 0.59002908 0.3816285 0.19908424 -409.73355 0 808300 -409.73355 -409.73355 -0.1586632 0.75829623 -0.43578908 -0.79849674 -409.73355 0 808400 -409.73355 -409.73355 0.022268179 0.038024117 -0.016381956 0.045162377 -409.73355 0 808500 -409.73355 -409.73355 -0.00093970554 -0.0010635903 -0.0010592547 -0.00069627161 -409.73355 0 808600 -409.73355 -409.73355 -6.9054219e-05 -3.5108086e-05 -0.00010219335 -6.9861215e-05 -409.73355 0 808700 -409.73355 -409.73355 9.3410904e-08 9.1773171e-08 1.3434749e-07 5.4112051e-08 -409.73355 0 808775 -409.73355 -409.73355 -1.2241999e-09 -9.8600559e-11 -2.1309198e-09 -1.4430793e-09 -409.73355 0 Loop time of 1.02256 on 1 procs for 914 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.730758167 -409.733553979 -409.733553979 Force two-norm initial, final = 0.705983 2.93312e-12 Force max component initial, final = 0.666513 1.82689e-12 Final line search alpha, max atom move = 1 1.82689e-12 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87374 | 0.87374 | 0.87374 | 0.0 | 85.45 Neigh | 0.031558 | 0.031558 | 0.031558 | 0.0 | 3.09 Comm | 0.037053 | 0.037053 | 0.037053 | 0.0 | 3.62 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.0008409 | 0.0008409 | 0.0008409 | 0.0 | 0.08 Other | | 0.07918 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4279 ave 4279 max 4279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 808775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808775 -409.80635 -409.80635 -248.26166 158.5264 -0.41620845 -902.89518 -409.80635 0 808800 -409.80982 -409.80982 -5.7538177 59.213835 -127.25672 50.781431 -409.80982 0 808900 -409.81017 -409.81017 31.12468 33.137774 45.220598 15.015667 -409.81017 0 809000 -409.81018 -409.81018 -1.7584194 -0.031076007 -1.2562556 -3.9879267 -409.81018 0 809100 -409.81018 -409.81018 -0.23886906 -0.25046482 -0.018052561 -0.4480898 -409.81018 0 809200 -409.81018 -409.81018 0.0096197311 -0.015382608 0.045665671 -0.0014238694 -409.81018 0 809300 -409.81018 -409.81018 0.012563307 0.073350201 0.031058488 -0.066718769 -409.81018 0 809400 -409.81018 -409.81018 0.0063166215 0.011220142 -0.0030121468 0.010741869 -409.81018 0 809401 -409.81018 -409.81018 -0.0061174215 0.0032268617 -0.0094379623 -0.012141164 -409.81018 0 Loop time of 0.75185 on 1 procs for 626 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.806349318 -409.810176436 -409.810176436 Force two-norm initial, final = 0.819587 1.52949e-05 Force max component initial, final = 0.774046 1.04098e-05 Final line search alpha, max atom move = 1 1.04098e-05 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60835 | 0.60835 | 0.60835 | 0.0 | 80.91 Neigh | 0.04192 | 0.04192 | 0.04192 | 0.0 | 5.58 Comm | 0.01954 | 0.01954 | 0.01954 | 0.0 | 2.60 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.02 Modify | 0.00059772 | 0.00059772 | 0.00059772 | 0.0 | 0.08 Other | | 0.0813 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 809401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809401 -409.89306 -409.89306 -326.0911 135.44895 11.766146 -1125.4884 -409.89306 0 809500 -409.89857 -409.89857 -18.655887 -3.4325584 -16.506626 -36.028476 -409.89857 0 809600 -409.8986 -409.8986 2.2693062 7.0938946 -1.6063718 1.3203958 -409.8986 0 809700 -409.8986 -409.8986 -0.94001923 -1.3649898 -1.1164408 -0.33862717 -409.8986 0 809800 -409.8986 -409.8986 0.48826454 0.57366003 0.099794455 0.79133913 -409.8986 0 809900 -409.8986 -409.8986 0.031264095 0.070616863 -0.08931443 0.11248985 -409.8986 0 809915 -409.8986 -409.8986 -0.010991754 -0.050059945 0.021700393 -0.0046157112 -409.8986 0 Loop time of 0.557443 on 1 procs for 514 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.89305986 -409.898603783 -409.898603783 Force two-norm initial, final = 1.00883 5.09412e-05 Force max component initial, final = 0.96461 4.28817e-05 Final line search alpha, max atom move = 1 4.28817e-05 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.437 | 0.437 | 0.437 | 0.0 | 78.39 Neigh | 0.047118 | 0.047118 | 0.047118 | 0.0 | 8.45 Comm | 0.017053 | 0.017053 | 0.017053 | 0.0 | 3.06 Output | 0.012296 | 0.012296 | 0.012296 | 0.0 | 2.21 Modify | 0.000525 | 0.000525 | 0.000525 | 0.0 | 0.09 Other | | 0.04345 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4285 ave 4285 max 4285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 104 Dangerous builds = 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 : 809915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809915 -409.99095 -409.99095 -350.15219 130.82147 29.426421 -1210.7045 -409.99095 0 810000 -409.99753 -409.99753 -8.8463385 -7.6317312 -16.444382 -2.462902 -409.99753 0 810100 -409.99757 -409.99757 -0.25846614 1.1785682 -1.5819063 -0.37206032 -409.99757 0 810200 -409.99757 -409.99757 1.7562701 0.8811475 2.6900459 1.6976169 -409.99757 0 810300 -409.99757 -409.99757 -0.635222 -0.29319395 -0.93561754 -0.6768545 -409.99757 0 810400 -409.99757 -409.99757 -0.045754426 -0.093269448 -0.054271761 0.010277929 -409.99757 0 810500 -409.99757 -409.99757 0.0016141822 0.005335069 -9.4717245e-05 -0.00039780509 -409.99757 0 810600 -409.99757 -409.99757 3.3614319e-05 0.00042256095 0.0012503251 -0.0015720431 -409.99757 0 810700 -409.99757 -409.99757 8.9790998e-08 9.0455257e-08 9.1659756e-08 8.7257981e-08 -409.99757 0 810800 -409.99757 -409.99757 -2.3666228e-08 4.5102218e-09 -2.7707291e-08 -4.7801616e-08 -409.99757 0 810900 -409.99757 -409.99757 6.1386934e-09 1.265953e-08 6.5945276e-09 -8.3797785e-10 -409.99757 0 810903 -409.99757 -409.99757 2.010466e-09 1.5145468e-09 2.189947e-09 2.3269043e-09 -409.99757 0 Loop time of 1.44475 on 1 procs for 988 steps with 116 atoms 68.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.990954853 -409.997566959 -409.997566959 Force two-norm initial, final = 1.08499 3.62473e-12 Force max component initial, final = 1.03729 1.99398e-12 Final line search alpha, max atom move = 1 1.99398e-12 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2069 | 1.2069 | 1.2069 | 0.0 | 83.54 Neigh | 0.062944 | 0.062944 | 0.062944 | 0.0 | 4.36 Comm | 0.044033 | 0.044033 | 0.044033 | 0.0 | 3.05 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.02 Modify | 0.00090599 | 0.00090599 | 0.00090599 | 0.0 | 0.06 Other | | 0.1298 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 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 : 810903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810903 -410.09721 -410.09721 -353.22132 94.601123 35.089852 -1189.3549 -410.09721 0 811000 -410.1041 -410.1041 -1.4927605 -4.0377137 4.5992714 -5.0398394 -410.1041 0 811100 -410.10414 -410.10414 -0.22186328 1.3682219 -0.90884973 -1.124962 -410.10414 0 811200 -410.10414 -410.10414 -0.3297162 -0.83538291 -0.41823508 0.26446939 -410.10414 0 811300 -410.10414 -410.10414 0.24117804 0.12656123 0.55634034 0.040632565 -410.10414 0 811400 -410.10414 -410.10414 -0.049730619 0.0091740669 -0.1415317 -0.01683422 -410.10414 0 811436 -410.10414 -410.10414 -0.05460376 -0.076223414 0.05151646 -0.13910433 -410.10414 0 Loop time of 0.529398 on 1 procs for 533 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.097206914 -410.104141737 -410.104141737 Force two-norm initial, final = 1.0689 0.000146846 Force max component initial, final = 1.01862 0.000119159 Final line search alpha, max atom move = 1 0.000119159 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43897 | 0.43897 | 0.43897 | 0.0 | 82.92 Neigh | 0.030899 | 0.030899 | 0.030899 | 0.0 | 5.84 Comm | 0.015873 | 0.015873 | 0.015873 | 0.0 | 3.00 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.0004921 | 0.0004921 | 0.0004921 | 0.0 | 0.09 Other | | 0.04308 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 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 : 811436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811436 -410.20751 -410.20751 -318.24339 85.143905 65.021939 -1104.896 -410.20751 0 811500 -410.21427 -410.21427 -8.4432582 8.5694638 -17.021629 -16.877609 -410.21427 0 811600 -410.21443 -410.21443 1.0393399 -0.38684288 0.34399486 3.1608678 -410.21443 0 811700 -410.21443 -410.21443 -2.1173088 -4.5268983 -0.99955423 -0.82547398 -410.21443 0 811800 -410.21443 -410.21443 -0.55495303 -0.53353735 -0.65291783 -0.47840392 -410.21443 0 811900 -410.21443 -410.21443 8.0626696e-05 0.0033943092 -0.004771969 0.0016195399 -410.21443 0 811993 -410.21443 -410.21443 -1.763779e-05 -2.0496964e-06 -8.6679486e-06 -4.2195725e-05 -410.21443 0 Loop time of 0.697404 on 1 procs for 557 steps with 116 atoms 79.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.207508194 -410.214432464 -410.214432464 Force two-norm initial, final = 1.00014 5.26717e-08 Force max component initial, final = 0.945947 3.61339e-08 Final line search alpha, max atom move = 1 3.61339e-08 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59134 | 0.59134 | 0.59134 | 0.0 | 84.79 Neigh | 0.030449 | 0.030449 | 0.030449 | 0.0 | 4.37 Comm | 0.016769 | 0.016769 | 0.016769 | 0.0 | 2.40 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00051689 | 0.00051689 | 0.00051689 | 0.0 | 0.07 Other | | 0.05823 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4266 ave 4266 max 4266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19499 ave 19499 max 19499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19499 Ave neighs/atom = 168.095 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 : 811993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811993 -410.31581 -410.31581 -275.93771 70.464405 130.20621 -1028.4838 -410.31581 0 812000 -410.32011 -410.32011 -37.782904 -60.74218 -63.654929 11.048398 -410.32011 0 812100 -410.32168 -410.32168 -4.4096817 -3.3927073 -4.0855301 -5.7508077 -410.32168 0 812200 -410.3217 -410.3217 -0.21525914 -1.7447558 4.3829472 -3.2839688 -410.3217 0 812300 -410.3217 -410.3217 0.30693743 0.19042243 0.2372638 0.49312605 -410.3217 0 812400 -410.3217 -410.3217 0.042015373 0.035169241 0.038055954 0.052820923 -410.3217 0 812500 -410.3217 -410.3217 0.0001479939 0.00010394723 0.00014682854 0.00019320595 -410.3217 0 812600 -410.3217 -410.3217 4.2721742e-05 4.6891701e-05 4.9124884e-05 3.2148641e-05 -410.3217 0 812700 -410.3217 -410.3217 1.7447497e-08 1.0448731e-07 1.223118e-07 -1.7445662e-07 -410.3217 0 812800 -410.3217 -410.3217 -1.1246939e-08 -2.5428112e-08 1.2109001e-08 -2.0421706e-08 -410.3217 0 812830 -410.3217 -410.3217 -3.8777842e-09 -2.3312699e-09 9.6095184e-10 -1.0263034e-08 -410.3217 0 Loop time of 1.01732 on 1 procs for 837 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.315809986 -410.321696785 -410.321696785 Force two-norm initial, final = 0.937525 9.27816e-12 Force max component initial, final = 0.880233 8.78596e-12 Final line search alpha, max atom move = 1 8.78596e-12 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86659 | 0.86659 | 0.86659 | 0.0 | 85.18 Neigh | 0.036626 | 0.036626 | 0.036626 | 0.0 | 3.60 Comm | 0.024674 | 0.024674 | 0.024674 | 0.0 | 2.43 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.0008359 | 0.0008359 | 0.0008359 | 0.0 | 0.08 Other | | 0.08842 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4267 ave 4267 max 4267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 82 Dangerous builds = 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 : 812830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812830 -410.41427 -410.41427 -231.86535 5.8001423 180.70345 -882.09964 -410.41427 0 812900 -410.4191 -410.4191 64.796657 76.369573 112.50864 5.5117588 -410.4191 0 813000 -410.41915 -410.41915 1.6824696 1.127611 2.7468874 1.1729104 -410.41915 0 813100 -410.41916 -410.41916 0.4691566 0.46943133 0.57580767 0.3622308 -410.41916 0 813200 -410.41916 -410.41916 -0.045480265 -0.049004129 -0.17959218 0.092155516 -410.41916 0 813300 -410.41916 -410.41916 -0.035417953 -0.11076731 0.034084751 -0.029571298 -410.41916 0 813400 -410.41916 -410.41916 -0.0083337647 0.0078271486 -0.054257183 0.021428741 -410.41916 0 813500 -410.41916 -410.41916 -0.00452394 -0.034508572 -0.018716626 0.039653378 -410.41916 0 813530 -410.41916 -410.41916 -0.2137545 -0.22004073 -0.21486942 -0.20635335 -410.41916 0 Loop time of 1.21845 on 1 procs for 700 steps with 116 atoms 65.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.414272777 -410.419155331 -410.419155331 Force two-norm initial, final = 0.814738 0.000328373 Force max component initial, final = 0.754752 0.000188204 Final line search alpha, max atom move = 1 0.000188204 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96841 | 0.96841 | 0.96841 | 0.0 | 79.48 Neigh | 0.086048 | 0.086048 | 0.086048 | 0.0 | 7.06 Comm | 0.052455 | 0.052455 | 0.052455 | 0.0 | 4.31 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.01 Modify | 0.00074553 | 0.00074553 | 0.00074553 | 0.0 | 0.06 Other | | 0.1107 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4276 ave 4276 max 4276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 68 Dangerous builds = 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 : 813530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813530 -410.49679 -410.49679 -187.70852 -84.759252 235.25304 -713.61935 -410.49679 0 813600 -410.49983 -410.49983 9.683357 14.681091 13.296269 1.072711 -410.49983 0 813700 -410.49989 -410.49989 -0.70809342 0.54941135 -0.78010129 -1.8935903 -410.49989 0 813800 -410.49989 -410.49989 0.99864115 -0.50061357 2.4961299 1.0004071 -410.49989 0 813900 -410.49989 -410.49989 0.0062493418 0.0077576305 -0.043827834 0.054818229 -410.49989 0 814000 -410.49989 -410.49989 0.0063456228 0.0060633878 0.0059400009 0.0070334797 -410.49989 0 814100 -410.49989 -410.49989 3.1298267e-05 9.0191472e-06 3.7477883e-05 4.7397772e-05 -410.49989 0 814200 -410.49989 -410.49989 1.633435e-05 2.0037215e-05 2.3492443e-05 5.4733931e-06 -410.49989 0 814300 -410.49989 -410.49989 2.775271e-07 5.962784e-07 -4.2916433e-08 2.7921933e-07 -410.49989 0 814352 -410.49989 -410.49989 -3.7839311e-09 -2.3063055e-10 -7.0336528e-09 -4.0875098e-09 -410.49989 0 Loop time of 1.06766 on 1 procs for 822 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.496787801 -410.499894454 -410.499894454 Force two-norm initial, final = 0.682916 7.10703e-12 Force max component initial, final = 0.610449 6.01472e-12 Final line search alpha, max atom move = 1 6.01472e-12 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88328 | 0.88328 | 0.88328 | 0.0 | 82.73 Neigh | 0.042402 | 0.042402 | 0.042402 | 0.0 | 3.97 Comm | 0.04421 | 0.04421 | 0.04421 | 0.0 | 4.14 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.01647 | 0.01647 | 0.01647 | 0.0 | 1.54 Other | | 0.08112 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4277 ave 4277 max 4277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 83 Dangerous builds = 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 : 814352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814352 -410.55645 -410.55645 -171.68719 -215.17225 289.99942 -589.88874 -410.55645 0 814400 -410.55829 -410.55829 8.5277226 -15.529325 16.50668 24.605813 -410.55829 0 814500 -410.55834 -410.55834 -3.0043935 -2.8941569 -0.54545955 -5.573564 -410.55834 0 814600 -410.55834 -410.55834 -0.13991513 -0.2024399 0.92707742 -1.1443829 -410.55834 0 814700 -410.55834 -410.55834 -0.16723482 -0.48498962 -0.54545389 0.52873906 -410.55834 0 814800 -410.55834 -410.55834 0.017173178 0.088232362 -0.04103297 0.0043201426 -410.55834 0 814900 -410.55834 -410.55834 -0.014147835 -0.014365013 -0.016987905 -0.011090588 -410.55834 0 815000 -410.55834 -410.55834 -0.003897285 -0.0038808017 -0.0048907811 -0.0029202722 -410.55834 0 815100 -410.55834 -410.55834 6.7480166e-06 2.6072215e-06 1.258967e-05 5.0471584e-06 -410.55834 0 815199 -410.55834 -410.55834 3.3702147e-08 3.9392681e-08 2.9355866e-08 3.2357895e-08 -410.55834 0 Loop time of 1.25079 on 1 procs for 847 steps with 116 atoms 72.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.556449978 -410.558340003 -410.558340003 Force two-norm initial, final = 0.613827 5.21049e-11 Force max component initial, final = 0.504529 3.36908e-11 Final line search alpha, max atom move = 1 3.36908e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0832 | 1.0832 | 1.0832 | 0.0 | 86.60 Neigh | 0.030134 | 0.030134 | 0.030134 | 0.0 | 2.41 Comm | 0.042376 | 0.042376 | 0.042376 | 0.0 | 3.39 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.01 Modify | 0.00084829 | 0.00084829 | 0.00084829 | 0.0 | 0.07 Other | | 0.09409 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 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 : 815199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815199 -410.59078 -410.59078 -96.444865 -297.43449 337.5897 -329.48981 -410.59078 0 815200 -410.59088 -410.59088 174.60362 103.83051 233.95564 186.02472 -410.59088 0 815300 -410.59145 -410.59145 1.6293083 3.258093 -1.7447419 3.3745738 -410.59145 0 815400 -410.59146 -410.59146 -0.17336368 -0.055072641 0.026196104 -0.49121449 -410.59146 0 815500 -410.59146 -410.59146 -0.014074164 -0.073109965 0.0094867322 0.02140074 -410.59146 0 815600 -410.59146 -410.59146 0.00065523287 0.0028940639 0.0064628138 -0.0073911791 -410.59146 0 815611 -410.59146 -410.59146 -0.0011637707 0.0039773522 0.0065772214 -0.014045886 -410.59146 0 Loop time of 0.534058 on 1 procs for 412 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.59078416 -410.591455644 -410.591455644 Force two-norm initial, final = 0.486176 1.42416e-05 Force max component initial, final = 0.2887 1.2013e-05 Final line search alpha, max atom move = 1 1.2013e-05 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45676 | 0.45676 | 0.45676 | 0.0 | 85.53 Neigh | 0.018405 | 0.018405 | 0.018405 | 0.0 | 3.45 Comm | 0.014362 | 0.014362 | 0.014362 | 0.0 | 2.69 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00045037 | 0.00045037 | 0.00045037 | 0.0 | 0.08 Other | | 0.04398 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4279 ave 4279 max 4279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 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 : 815611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815611 -410.59976 -410.59976 -26.083921 -360.53716 368.51872 -86.233324 -410.59976 0 815700 -410.59992 -410.59992 -1.1656929 -5.6341168 1.7008279 0.43621021 -410.59992 0 815800 -410.59992 -410.59992 -0.37333695 -0.29872668 -0.14315331 -0.67813086 -410.59992 0 815900 -410.59992 -410.59992 -0.28393929 -0.37257787 -0.28981883 -0.18942118 -410.59992 0 816000 -410.59992 -410.59992 0.23044117 0.46262227 -0.62107277 0.84977401 -410.59992 0 816100 -410.59992 -410.59992 0.062136505 0.03855332 0.096390271 0.051465922 -410.59992 0 816200 -410.59992 -410.59992 0.00094864604 0.00085702609 0.0017574409 0.00023147112 -410.59992 0 816300 -410.59992 -410.59992 0.00073959643 0.00066589767 0.00078596087 0.00076693076 -410.59992 0 816400 -410.59992 -410.59992 -2.4586486e-08 -1.0525046e-07 -8.3393518e-08 1.1488452e-07 -410.59992 0 816441 -410.59992 -410.59992 -3.6707903e-10 8.8334456e-10 -2.311601e-10 -1.7534215e-09 -410.59992 0 Loop time of 1.06545 on 1 procs for 830 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.599761219 -410.599917661 -410.599917661 Force two-norm initial, final = 0.447969 4.47304e-12 Force max component initial, final = 0.315126 1.49942e-12 Final line search alpha, max atom move = 1 1.49942e-12 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92247 | 0.92247 | 0.92247 | 0.0 | 86.58 Neigh | 0.0064259 | 0.0064259 | 0.0064259 | 0.0 | 0.60 Comm | 0.040754 | 0.040754 | 0.040754 | 0.0 | 3.83 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.01 Modify | 0.00088763 | 0.00088763 | 0.00088763 | 0.0 | 0.08 Other | | 0.09476 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 816441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816441 -410.58753 -410.58753 37.496108 -394.82049 381.24529 126.06352 -410.58753 0 816500 -410.58773 -410.58773 -0.11898915 -2.0448868 3.4766828 -1.7887636 -410.58773 0 816600 -410.58773 -410.58773 -0.091857427 0.33880234 -0.085965405 -0.52840921 -410.58773 0 816700 -410.58773 -410.58773 -0.036455512 0.17160804 -0.16682767 -0.11414691 -410.58773 0 816772 -410.58773 -410.58773 -0.0028823563 -0.0020859139 -0.013731856 0.0071707009 -410.58773 0 Loop time of 0.36491 on 1 procs for 331 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.587525424 -410.587730867 -410.587730867 Force two-norm initial, final = 0.48311 1.83448e-05 Force max component initial, final = 0.337611 1.17388e-05 Final line search alpha, max atom move = 1 1.17388e-05 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31496 | 0.31496 | 0.31496 | 0.0 | 86.31 Neigh | 0.0046604 | 0.0046604 | 0.0046604 | 0.0 | 1.28 Comm | 0.010959 | 0.010959 | 0.010959 | 0.0 | 3.00 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00036454 | 0.00036454 | 0.00036454 | 0.0 | 0.10 Other | | 0.0339 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4284 ave 4284 max 4284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 816772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816772 -410.56027 -410.56027 83.683523 -398.76956 371.70221 278.11792 -410.56027 0 816800 -410.56074 -410.56074 -4.3988815 -11.826248 7.7605314 -9.1309281 -410.56074 0 816900 -410.56077 -410.56077 -3.8915944 -4.5274567 -6.4488364 -0.69848997 -410.56077 0 817000 -410.56077 -410.56077 -1.2296533 -0.40102952 -1.9601583 -1.327772 -410.56077 0 817100 -410.56077 -410.56077 -0.0086872298 0.45004846 0.07150193 -0.54761208 -410.56077 0 817200 -410.56077 -410.56077 -0.0091264997 -0.033527151 -0.0016887882 0.0078364398 -410.56077 0 817300 -410.56077 -410.56077 4.1550665e-05 -1.5315228e-05 0.00017236151 -3.2394281e-05 -410.56077 0 817400 -410.56077 -410.56077 4.8807146e-07 7.0783827e-07 2.5127204e-07 5.0510406e-07 -410.56077 0 817500 -410.56077 -410.56077 -4.0535106e-09 -7.0557761e-09 -5.3016079e-09 1.9685223e-10 -410.56077 0 817572 -410.56077 -410.56077 1.1652092e-09 2.511681e-09 9.7287111e-12 9.7421803e-10 -410.56077 0 Loop time of 1.18667 on 1 procs for 800 steps with 116 atoms 70.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.560274603 -410.560773229 -410.560773229 Force two-norm initial, final = 0.529232 6.11608e-12 Force max component initial, final = 0.340997 2.14867e-12 Final line search alpha, max atom move = 1 2.14867e-12 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99523 | 0.99523 | 0.99523 | 0.0 | 83.87 Neigh | 0.019574 | 0.019574 | 0.019574 | 0.0 | 1.65 Comm | 0.024195 | 0.024195 | 0.024195 | 0.0 | 2.04 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00078297 | 0.00078297 | 0.00078297 | 0.0 | 0.07 Other | | 0.1467 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4283 ave 4283 max 4283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 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 : 817572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817572 -410.52478 -410.52478 109.96547 -374.59677 341.14711 363.34607 -410.52478 0 817600 -410.52547 -410.52547 -15.002212 -26.528139 -18.700191 0.22169325 -410.52547 0 817700 -410.52552 -410.52552 -0.81246759 0.21022373 -2.3726608 -0.27496569 -410.52552 0 817800 -410.52552 -410.52552 -0.36047331 0.029266956 -1.3339162 0.22322931 -410.52552 0 817900 -410.52552 -410.52552 -0.34054461 -0.16076382 -0.62232852 -0.23854148 -410.52552 0 818000 -410.52552 -410.52552 -0.21180552 -0.10468866 -0.15936999 -0.37135792 -410.52552 0 818076 -410.52552 -410.52552 -0.00084066333 -0.00084674704 -0.001085848 -0.00058939493 -410.52552 0 Loop time of 0.629399 on 1 procs for 504 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.524780076 -410.525523554 -410.525523554 Force two-norm initial, final = 0.542781 2.79815e-06 Force max component initial, final = 0.320345 9.2846e-07 Final line search alpha, max atom move = 1 9.2846e-07 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52606 | 0.52606 | 0.52606 | 0.0 | 83.58 Neigh | 0.020873 | 0.020873 | 0.020873 | 0.0 | 3.32 Comm | 0.016522 | 0.016522 | 0.016522 | 0.0 | 2.63 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00054383 | 0.00054383 | 0.00054383 | 0.0 | 0.09 Other | | 0.06529 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 818076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818076 -410.48716 -410.48716 116.93846 -329.29549 295.87713 384.23374 -410.48716 0 818100 -410.48786 -410.48786 7.6156819 -46.695195 42.926995 26.615246 -410.48786 0 818200 -410.48794 -410.48794 -2.0077583 -1.7585822 -1.037749 -3.2269436 -410.48794 0 818300 -410.48795 -410.48795 -1.1731999 -1.5638957 -0.51628688 -1.4394171 -410.48795 0 818400 -410.48795 -410.48795 -0.44809708 -1.0438512 -0.061228093 -0.23921196 -410.48795 0 818500 -410.48795 -410.48795 0.0021345058 0.012640167 -0.045995142 0.039758493 -410.48795 0 818600 -410.48795 -410.48795 9.0800948e-06 1.5758923e-05 1.2670029e-05 -1.188668e-06 -410.48795 0 818700 -410.48795 -410.48795 -4.0041191e-09 1.1871628e-07 -5.80577e-08 -7.2670939e-08 -410.48795 0 818800 -410.48795 -410.48795 2.4798998e-09 3.414943e-09 1.6439627e-09 2.3807937e-09 -410.48795 0 818808 -410.48795 -410.48795 1.5615341e-08 7.7776945e-09 1.6740054e-08 2.2328274e-08 -410.48795 0 Loop time of 0.955257 on 1 procs for 732 steps with 116 atoms 81.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.487161891 -410.487946304 -410.487946304 Force two-norm initial, final = 0.512473 2.48998e-11 Force max component initial, final = 0.328613 1.90942e-11 Final line search alpha, max atom move = 1 1.90942e-11 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80732 | 0.80732 | 0.80732 | 0.0 | 84.51 Neigh | 0.022717 | 0.022717 | 0.022717 | 0.0 | 2.38 Comm | 0.022882 | 0.022882 | 0.022882 | 0.0 | 2.40 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.02 Modify | 0.01642 | 0.01642 | 0.01642 | 0.0 | 1.72 Other | | 0.08574 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 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 : 818808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818808 -410.45221 -410.45221 109.40243 -265.83477 238.51382 355.52824 -410.45221 0 818900 -410.45286 -410.45286 1.3347021 0.98301147 1.493685 1.5274097 -410.45286 0 819000 -410.45286 -410.45286 -1.6577347 -1.519392 -2.0354233 -1.4183889 -410.45286 0 819100 -410.45286 -410.45286 -0.0064895945 -0.00027513081 -0.022086405 0.0028927519 -410.45286 0 819200 -410.45286 -410.45286 4.2837081e-05 -0.0010753339 -0.00078904024 0.0019928853 -410.45286 0 819300 -410.45286 -410.45286 1.0101057e-07 5.0341492e-07 7.3224862e-08 -2.7360808e-07 -410.45286 0 819400 -410.45286 -410.45286 -2.1408324e-09 -2.2027051e-09 -3.4066811e-09 -8.1311105e-10 -410.45286 0 819500 -410.45286 -410.45286 -9.7609397e-10 -1.2207617e-09 -1.5625269e-10 -1.5512675e-09 -410.45286 0 819566 -410.45286 -410.45286 -8.2735836e-10 1.5249584e-09 -8.5390613e-10 -3.1531274e-09 -410.45286 0 Loop time of 0.893356 on 1 procs for 758 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.452211795 -410.45285939 -410.45285939 Force two-norm initial, final = 0.441854 3.34633e-12 Force max component initial, final = 0.30409 2.69669e-12 Final line search alpha, max atom move = 1 2.69669e-12 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76039 | 0.76039 | 0.76039 | 0.0 | 85.12 Neigh | 0.020981 | 0.020981 | 0.020981 | 0.0 | 2.35 Comm | 0.036553 | 0.036553 | 0.036553 | 0.0 | 4.09 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00078917 | 0.00078917 | 0.00078917 | 0.0 | 0.09 Other | | 0.0745 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4280 ave 4280 max 4280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 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 : 819566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819566 -410.42342 -410.42342 102.73354 -167.03041 178.34797 296.88307 -410.42342 0 819600 -410.42383 -410.42383 11.975654 24.544774 -27.902587 39.284776 -410.42383 0 819700 -410.42385 -410.42385 2.2680267 2.449057 1.4231063 2.9319169 -410.42385 0 819800 -410.42385 -410.42385 -0.32541644 -1.107454 -0.42550635 0.55671108 -410.42385 0 819900 -410.42385 -410.42385 -0.11012881 0.087297773 -0.72101581 0.30333161 -410.42385 0 820000 -410.42385 -410.42385 0.069156858 0.0062425889 0.053693836 0.14753415 -410.42385 0 820100 -410.42385 -410.42385 -0.0004441978 -0.00020824662 -0.00052552094 -0.00059882584 -410.42385 0 820200 -410.42385 -410.42385 4.0173503e-06 1.0960897e-05 9.3751407e-07 1.5364002e-07 -410.42385 0 820300 -410.42385 -410.42385 -3.9667363e-07 -4.2010786e-07 -2.1903756e-07 -5.5087547e-07 -410.42385 0 820400 -410.42385 -410.42385 -5.6604097e-09 -7.0135522e-09 -2.2074021e-09 -7.7602748e-09 -410.42385 0 820500 -410.42385 -410.42385 2.2045712e-10 -2.9040353e-09 -1.5382033e-09 5.1036099e-09 -410.42385 0 820505 -410.42385 -410.42385 1.22139e-09 2.148076e-09 1.9806181e-09 -4.6452422e-10 -410.42385 0 Loop time of 1.05859 on 1 procs for 939 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.423417102 -410.423853977 -410.423853977 Force two-norm initial, final = 0.338487 2.9751e-12 Force max component initial, final = 0.253951 1.83783e-12 Final line search alpha, max atom move = 1 1.83783e-12 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91855 | 0.91855 | 0.91855 | 0.0 | 86.77 Neigh | 0.020798 | 0.020798 | 0.020798 | 0.0 | 1.96 Comm | 0.028419 | 0.028419 | 0.028419 | 0.0 | 2.68 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.03 Modify | 0.0009315 | 0.0009315 | 0.0009315 | 0.0 | 0.09 Other | | 0.08959 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4279 ave 4279 max 4279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 820505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820505 -410.40464 -410.40464 117.367 2.5300629 122.50217 227.06877 -410.40464 0 820600 -410.40489 -410.40489 -0.3153349 -0.21417524 -0.57561999 -0.15620948 -410.40489 0 820700 -410.40489 -410.40489 0.068186361 0.071501104 0.099629181 0.033428797 -410.40489 0 820800 -410.40489 -410.40489 0.0017120119 -0.00083584549 0.0014867131 0.0044851681 -410.40489 0 820849 -410.40489 -410.40489 -0.0027734679 -0.003210695 -0.0022731172 -0.0028365915 -410.40489 0 Loop time of 0.555245 on 1 procs for 344 steps with 116 atoms 67.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.404635943 -410.404889341 -410.404889341 Force two-norm initial, final = 0.228858 4.34556e-06 Force max component initial, final = 0.194248 2.74692e-06 Final line search alpha, max atom move = 1 2.74692e-06 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44483 | 0.44483 | 0.44483 | 0.0 | 80.11 Neigh | 0.039918 | 0.039918 | 0.039918 | 0.0 | 7.19 Comm | 0.023533 | 0.023533 | 0.023533 | 0.0 | 4.24 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.01 Modify | 0.0003624 | 0.0003624 | 0.0003624 | 0.0 | 0.07 Other | | 0.04655 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4286 ave 4286 max 4286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 820849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820849 -410.39698 -410.39698 25.289532 -20.157229 35.382976 60.642849 -410.39698 0 820900 -410.39702 -410.39702 -0.37838491 -3.4733944 -3.1990418 5.5372814 -410.39702 0 821000 -410.39702 -410.39702 -0.36970064 -0.60019102 -0.0043335633 -0.50457735 -410.39702 0 821100 -410.39702 -410.39702 -0.0032868005 -0.13560596 0.073807008 0.051938547 -410.39702 0 821200 -410.39702 -410.39702 0.010296951 0.0074275834 0.0052588642 0.018204406 -410.39702 0 821300 -410.39702 -410.39702 2.0415484e-07 7.6643044e-06 1.8863391e-05 -2.5915231e-05 -410.39702 0 821400 -410.39702 -410.39702 -4.1397471e-09 -6.2949793e-09 -6.4781075e-09 3.5384542e-10 -410.39702 0 821500 -410.39702 -410.39702 -3.7920216e-09 -6.2540827e-09 -7.6706039e-09 2.5486218e-09 -410.39702 0 821528 -410.39702 -410.39702 -6.8347834e-09 -6.7178886e-09 -5.6050056e-09 -8.181456e-09 -410.39702 0 Loop time of 0.79194 on 1 procs for 679 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.396976388 -410.397017918 -410.397017918 Force two-norm initial, final = 0.0669768 1.07229e-11 Force max component initial, final = 0.0518825 6.99953e-12 Final line search alpha, max atom move = 1 6.99953e-12 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69997 | 0.69997 | 0.69997 | 0.0 | 88.39 Neigh | 0.0037949 | 0.0037949 | 0.0037949 | 0.0 | 0.48 Comm | 0.020436 | 0.020436 | 0.020436 | 0.0 | 2.58 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00070786 | 0.00070786 | 0.00070786 | 0.0 | 0.09 Other | | 0.06689 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 821528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821528 -410.39897 -410.39897 -46.571317 32.611304 -54.186097 -118.13916 -410.39897 0 821600 -410.39902 -410.39902 2.5417704 0.79140011 3.9301926 2.9037183 -410.39902 0 821700 -410.39902 -410.39902 0.95306186 -0.68069628 1.0447194 2.4951625 -410.39902 0 821800 -410.39902 -410.39902 -0.15860132 0.065080437 -0.10511164 -0.43577275 -410.39902 0 821900 -410.39902 -410.39902 0.00033733016 -0.02025591 0.019999513 0.0012683877 -410.39902 0 822000 -410.39902 -410.39902 1.2005064e-05 0.00017654344 3.6413562e-05 -0.00017694181 -410.39902 0 822100 -410.39902 -410.39902 -7.9763596e-06 -9.422522e-06 -6.3158993e-06 -8.1906574e-06 -410.39902 0 822200 -410.39902 -410.39902 -5.8326185e-08 -7.705011e-08 -4.4443617e-08 -5.3484828e-08 -410.39902 0 822300 -410.39902 -410.39902 -2.3644843e-09 4.5554843e-09 -4.270063e-09 -7.378874e-09 -410.39902 0 822342 -410.39902 -410.39902 -1.992795e-09 -9.8398681e-10 -2.7024736e-09 -2.2919247e-09 -410.39902 0 Loop time of 0.926511 on 1 procs for 814 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.398965584 -410.399020156 -410.399020156 Force two-norm initial, final = 0.116635 3.6888e-12 Force max component initial, final = 0.101075 2.31207e-12 Final line search alpha, max atom move = 1 2.31207e-12 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80342 | 0.80342 | 0.80342 | 0.0 | 86.71 Neigh | 0.019206 | 0.019206 | 0.019206 | 0.0 | 2.07 Comm | 0.025045 | 0.025045 | 0.025045 | 0.0 | 2.70 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.02 Modify | 0.00083447 | 0.00083447 | 0.00083447 | 0.0 | 0.09 Other | | 0.07783 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4279 ave 4279 max 4279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 822342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822342 -410.41175 -410.41175 -128.50466 -39.215877 -119.72195 -226.57616 -410.41175 0 822400 -410.41197 -410.41197 -4.8985926 -1.175415 -8.3177107 -5.2026521 -410.41197 0 822500 -410.41198 -410.41198 -0.35906854 -1.8892878 0.33432532 0.47775684 -410.41198 0 822600 -410.41198 -410.41198 4.4518645 2.8545624 3.812373 6.6886582 -410.41198 0 822700 -410.41198 -410.41198 0.090076185 0.048900865 0.048010719 0.17331697 -410.41198 0 822800 -410.41198 -410.41198 0.00025261386 -0.00080273836 -0.0028163318 0.0043769117 -410.41198 0 822900 -410.41198 -410.41198 -2.9132141e-05 0.0002376274 0.00011417237 -0.0004391962 -410.41198 0 823000 -410.41198 -410.41198 1.0197097e-05 -1.9514816e-05 -1.3329034e-05 6.3435142e-05 -410.41198 0 823033 -410.41198 -410.41198 1.7481096e-07 -4.8522824e-07 4.2526415e-06 -3.2429804e-06 -410.41198 0 Loop time of 0.917971 on 1 procs for 691 steps with 116 atoms 79.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.411745145 -410.411977719 -410.411977719 Force two-norm initial, final = 0.228722 4.7189e-09 Force max component initial, final = 0.193841 3.6379e-09 Final line search alpha, max atom move = 1 3.6379e-09 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76403 | 0.76403 | 0.76403 | 0.0 | 83.23 Neigh | 0.01091 | 0.01091 | 0.01091 | 0.0 | 1.19 Comm | 0.033611 | 0.033611 | 0.033611 | 0.0 | 3.66 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00073576 | 0.00073576 | 0.00073576 | 0.0 | 0.08 Other | | 0.1086 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4280 ave 4280 max 4280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 823033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823033 -410.43532 -410.43532 -88.240761 122.32573 -154.39335 -232.65466 -410.43532 0 823100 -410.43564 -410.43564 0.23553044 -0.85641142 2.3714444 -0.80844165 -410.43564 0 823200 -410.43565 -410.43565 0.058173453 -0.048896821 0.72285114 -0.49943396 -410.43565 0 823300 -410.43565 -410.43565 -0.10751542 -0.077742159 -0.1133447 -0.13145941 -410.43565 0 823399 -410.43565 -410.43565 1.6414772e-05 -0.0020337222 0.0023034493 -0.00022048275 -410.43565 0 Loop time of 0.64378 on 1 procs for 366 steps with 116 atoms 62.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.435321272 -410.435647383 -410.435647383 Force two-norm initial, final = 0.270417 2.83152e-06 Force max component initial, final = 0.199022 1.97045e-06 Final line search alpha, max atom move = 1 1.97045e-06 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52685 | 0.52685 | 0.52685 | 0.0 | 81.84 Neigh | 0.020923 | 0.020923 | 0.020923 | 0.0 | 3.25 Comm | 0.027861 | 0.027861 | 0.027861 | 0.0 | 4.33 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Modify | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.06 Other | | 0.0677 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 40 Dangerous builds = 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 : 823399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823399 -410.46552 -410.46552 -92.247046 240.0996 -213.21604 -303.62469 -410.46552 0 823400 -410.46558 -410.46558 140.41766 211.17021 81.191258 128.89153 -410.46558 0 823500 -410.46606 -410.46606 -2.9845818 -1.5594012 2.9078193 -10.302163 -410.46606 0 823600 -410.46606 -410.46606 2.1054207 2.7417058 4.1117445 -0.53718817 -410.46606 0 823700 -410.46606 -410.46606 0.027892162 0.18753569 1.1421321 -1.2459913 -410.46606 0 823800 -410.46606 -410.46606 0.016655294 0.17143825 0.11133797 -0.23281034 -410.46606 0 823900 -410.46606 -410.46606 0.00016128737 0.0025432157 -0.00027254753 -0.0017868061 -410.46606 0 823937 -410.46606 -410.46606 -2.8527621e-06 4.0562256e-06 -1.7252082e-06 -1.0889304e-05 -410.46606 0 Loop time of 0.676333 on 1 procs for 538 steps with 116 atoms 85.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.465521607 -410.466064374 -410.466064374 Force two-norm initial, final = 0.388546 5.79356e-08 Force max component initial, final = 0.259714 1.19462e-08 Final line search alpha, max atom move = 1 1.19462e-08 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54131 | 0.54131 | 0.54131 | 0.0 | 80.04 Neigh | 0.019093 | 0.019093 | 0.019093 | 0.0 | 2.82 Comm | 0.033332 | 0.033332 | 0.033332 | 0.0 | 4.93 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00052786 | 0.00052786 | 0.00052786 | 0.0 | 0.08 Other | | 0.08196 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4283 ave 4283 max 4283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 823937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823937 -410.499 -410.499 -99.139809 301.43173 -265.83182 -333.01934 -410.499 0 824000 -410.49966 -410.49966 -6.7028876 4.3577814 -16.193105 -8.2733395 -410.49966 0 824100 -410.49968 -410.49968 -0.19475611 -0.50773672 -0.014437803 -0.062093817 -410.49968 0 824200 -410.49968 -410.49968 -0.043592098 0.13974593 -0.080905955 -0.18961627 -410.49968 0 824300 -410.49968 -410.49968 0.00036870732 -0.0040451532 -0.0049571812 0.010108456 -410.49968 0 824400 -410.49968 -410.49968 0.00081331713 0.00071536112 0.0010422518 0.00068233841 -410.49968 0 824500 -410.49968 -410.49968 2.3093932e-07 5.9694266e-07 3.6233311e-07 -2.6645781e-07 -410.49968 0 824552 -410.49968 -410.49968 7.9911382e-08 -1.3003071e-07 -6.5704807e-07 1.0268129e-06 -410.49968 0 Loop time of 0.774297 on 1 procs for 615 steps with 116 atoms 85.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.499000253 -410.499680396 -410.499680396 Force two-norm initial, final = 0.457473 1.05295e-09 Force max component initial, final = 0.284837 8.7833e-10 Final line search alpha, max atom move = 1 8.7833e-10 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63912 | 0.63912 | 0.63912 | 0.0 | 82.54 Neigh | 0.055891 | 0.055891 | 0.055891 | 0.0 | 7.22 Comm | 0.019801 | 0.019801 | 0.019801 | 0.0 | 2.56 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.02 Modify | 0.00063133 | 0.00063133 | 0.00063133 | 0.0 | 0.08 Other | | 0.05872 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4284 ave 4284 max 4284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 824552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824552 -410.53126 -410.53126 -96.091612 353.3048 -317.14752 -324.43211 -410.53126 0 824600 -410.53196 -410.53196 -5.7884853 -9.5306412 -8.7220657 0.88725093 -410.53196 0 824700 -410.532 -410.532 -6.7855982 -4.1369277 -9.2468429 -6.9730239 -410.532 0 824800 -410.532 -410.532 -0.078018141 -0.42129055 0.13819511 0.049041019 -410.532 0 824900 -410.532 -410.532 -0.0036066965 -0.01090665 -0.0027584933 0.0028450542 -410.532 0 825000 -410.532 -410.532 0.0015694787 0.0016612574 0.0016868069 0.0013603719 -410.532 0 825034 -410.532 -410.532 -0.00027087566 -0.00052759637 -0.00025225928 -3.2771321e-05 -410.532 0 Loop time of 0.674558 on 1 procs for 482 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.531263176 -410.53200056 -410.53200056 Force two-norm initial, final = 0.501301 5.02337e-07 Force max component initial, final = 0.302164 4.51036e-07 Final line search alpha, max atom move = 1 4.51036e-07 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56221 | 0.56221 | 0.56221 | 0.0 | 83.34 Neigh | 0.043296 | 0.043296 | 0.043296 | 0.0 | 6.42 Comm | 0.01724 | 0.01724 | 0.01724 | 0.0 | 2.56 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.02 Modify | 0.00053692 | 0.00053692 | 0.00053692 | 0.0 | 0.08 Other | | 0.05117 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4285 ave 4285 max 4285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 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 : 825034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825034 -410.55778 -410.55778 -134.65382 352.2882 -369.94309 -386.30657 -410.55778 0 825100 -410.55863 -410.55863 -16.922463 -30.301731 -1.1442752 -19.321381 -410.55863 0 825200 -410.55867 -410.55867 -0.39662447 -3.310599 0.09904266 2.021683 -410.55867 0 825300 -410.55867 -410.55867 -0.038458512 -0.16882788 -0.059197329 0.11264967 -410.55867 0 825400 -410.55867 -410.55867 0.00042304517 -0.017266791 0.015882998 0.0026529279 -410.55867 0 825500 -410.55867 -410.55867 -0.0002544271 -0.00077585842 0.00050447884 -0.00049190172 -410.55867 0 825600 -410.55867 -410.55867 -5.1399884e-07 -1.6607035e-05 9.6148212e-06 5.4502168e-06 -410.55867 0 825700 -410.55867 -410.55867 5.2379233e-07 1.1178273e-07 8.2070776e-07 6.3888652e-07 -410.55867 0 825800 -410.55867 -410.55867 4.6038183e-09 1.3229576e-08 1.931409e-09 -1.3495298e-09 -410.55867 0 825873 -410.55867 -410.55867 -1.3046627e-08 -1.592562e-08 7.5640668e-10 -2.3970668e-08 -410.55867 0 Loop time of 1.0274 on 1 procs for 839 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.557782116 -410.558674133 -410.558674133 Force two-norm initial, final = 0.554944 2.50273e-11 Force max component initial, final = 0.330354 2.05011e-11 Final line search alpha, max atom move = 1 2.05011e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86598 | 0.86598 | 0.86598 | 0.0 | 84.29 Neigh | 0.049261 | 0.049261 | 0.049261 | 0.0 | 4.79 Comm | 0.02774 | 0.02774 | 0.02774 | 0.0 | 2.70 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.02 Modify | 0.00088716 | 0.00088716 | 0.00088716 | 0.0 | 0.09 Other | | 0.08336 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4279 ave 4279 max 4279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19450 ave 19450 max 19450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19450 Ave neighs/atom = 167.672 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 : 825873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825873 -410.57344 -410.57344 -97.874419 361.54064 -389.72215 -265.44175 -410.57344 0 825900 -410.57383 -410.57383 -9.6262723 -28.773762 -5.1090006 5.0039456 -410.57383 0 826000 -410.5739 -410.5739 -3.303598 -0.52438983 -8.1470112 -1.2393931 -410.5739 0 826100 -410.57391 -410.57391 3.9373558 3.4398799 2.9076271 5.4645604 -410.57391 0 826200 -410.57391 -410.57391 0.10893528 -0.69782662 0.46902277 0.55560968 -410.57391 0 826300 -410.57391 -410.57391 0.00041199071 -0.0019323414 0.00076986737 0.0023984461 -410.57391 0 826366 -410.57391 -410.57391 0.00013632497 0.00011574136 0.00017782067 0.00011541287 -410.57391 0 Loop time of 0.615268 on 1 procs for 493 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.573437752 -410.573908297 -410.573908297 Force two-norm initial, final = 0.511448 4.21074e-07 Force max component initial, final = 0.333224 1.52071e-07 Final line search alpha, max atom move = 1 1.52071e-07 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53084 | 0.53084 | 0.53084 | 0.0 | 86.28 Neigh | 0.019631 | 0.019631 | 0.019631 | 0.0 | 3.19 Comm | 0.015975 | 0.015975 | 0.015975 | 0.0 | 2.60 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.02 Modify | 0.00051451 | 0.00051451 | 0.00051451 | 0.0 | 0.08 Other | | 0.04819 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4279 ave 4279 max 4279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 826366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826366 -410.5705 -410.5705 47.166428 399.50701 -370.9086 112.90088 -410.5705 0 826400 -410.57071 -410.57071 2.9394748 11.287333 13.799371 -16.26828 -410.57071 0 826500 -410.57072 -410.57072 1.1071751 -3.2070378 -5.0184806 11.547044 -410.57072 0 826600 -410.57073 -410.57073 0.72787068 0.033643795 0.58240323 1.567565 -410.57073 0 826700 -410.57073 -410.57073 0.47442299 0.25461796 1.1966508 -0.027999791 -410.57073 0 826800 -410.57073 -410.57073 -0.48136577 -0.68541138 -0.6375746 -0.12111133 -410.57073 0 826900 -410.57073 -410.57073 0.0045076774 -0.12470241 0.20521412 -0.066988673 -410.57073 0 827000 -410.57073 -410.57073 0.018558458 0.14409421 -0.10572632 0.017307483 -410.57073 0 827100 -410.57073 -410.57073 0.041877626 0.017703305 0.050357642 0.057571932 -410.57073 0 827200 -410.57073 -410.57073 -0.00022127671 -2.5604695e-05 0.00016930664 -0.00080753206 -410.57073 0 827300 -410.57073 -410.57073 5.4295274e-06 6.1076598e-06 6.8026158e-06 3.3783065e-06 -410.57073 0 827400 -410.57073 -410.57073 -7.6647912e-08 1.1765186e-07 -1.8658582e-07 -1.6100978e-07 -410.57073 0 827500 -410.57073 -410.57073 -2.4820668e-09 -1.1540218e-08 -1.5684098e-08 1.9778115e-08 -410.57073 0 827600 -410.57073 -410.57073 1.114196e-08 1.0881138e-08 7.1002362e-09 1.5444506e-08 -410.57073 0 827638 -410.57073 -410.57073 -1.2254074e-09 -2.846032e-09 -7.8363352e-10 -4.6556544e-11 -410.57073 0 Loop time of 1.42121 on 1 procs for 1272 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.570500098 -410.570725727 -410.570725727 Force two-norm initial, final = 0.477141 2.89547e-12 Force max component initial, final = 0.34156 2.43253e-12 Final line search alpha, max atom move = 1 2.43253e-12 Iterations, force evaluations = 1272 2544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2038 | 1.2038 | 1.2038 | 0.0 | 84.70 Neigh | 0.041035 | 0.041035 | 0.041035 | 0.0 | 2.89 Comm | 0.038384 | 0.038384 | 0.038384 | 0.0 | 2.70 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.02 Modify | 0.0013282 | 0.0013282 | 0.0013282 | 0.0 | 0.09 Other | | 0.1364 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 26 Dangerous builds = 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 : 827638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827638 -410.54397 -410.54397 159.65168 378.63566 -343.80838 444.12777 -410.54397 0 827700 -410.5448 -410.5448 -4.4928487 -32.101944 -0.74321893 19.366617 -410.5448 0 827800 -410.54483 -410.54483 3.2821014 2.278914 5.2164285 2.3509619 -410.54483 0 827900 -410.54483 -410.54483 0.33793531 0.23749897 0.71085264 0.065454331 -410.54483 0 828000 -410.54483 -410.54483 0.44025256 0.47277336 0.42995386 0.41803047 -410.54483 0 828100 -410.54483 -410.54483 -1.0407631 -0.85954751 -0.91150723 -1.3512346 -410.54483 0 828200 -410.54483 -410.54483 -0.090548437 -0.24980085 0.14698747 -0.16883194 -410.54483 0 828300 -410.54483 -410.54483 -0.22855395 0.052242362 -0.66329129 -0.074612923 -410.54483 0 828400 -410.54483 -410.54483 0.00064730798 0.080561546 -0.015516711 -0.063102911 -410.54483 0 828500 -410.54483 -410.54483 -0.00042068702 -0.0030012485 0.0017299865 9.2009699e-06 -410.54483 0 828536 -410.54483 -410.54483 -1.8969745e-05 -0.0022222939 9.1086818e-05 0.0020742979 -410.54483 0 Loop time of 1.11827 on 1 procs for 898 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.543965297 -410.544834231 -410.544834231 Force two-norm initial, final = 0.586914 3.85123e-06 Force max component initial, final = 0.379721 1.89986e-06 Final line search alpha, max atom move = 1 1.89986e-06 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94895 | 0.94895 | 0.94895 | 0.0 | 84.86 Neigh | 0.053102 | 0.053102 | 0.053102 | 0.0 | 4.75 Comm | 0.028285 | 0.028285 | 0.028285 | 0.0 | 2.53 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00091529 | 0.00091529 | 0.00091529 | 0.0 | 0.08 Other | | 0.08684 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4277 ave 4277 max 4277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 828536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828536 -410.49321 -410.49321 203.38429 271.17732 -301.33017 640.30571 -410.49321 0 828600 -410.49521 -410.49521 3.6505969 -5.1765445 19.311797 -3.1834616 -410.49521 0 828700 -410.49525 -410.49525 -0.88659153 -0.01646666 -0.90037886 -1.7429291 -410.49525 0 828800 -410.49525 -410.49525 -0.28453566 -0.23679134 -0.41669175 -0.20012389 -410.49525 0 828900 -410.49525 -410.49525 0.027796853 -0.051838108 -0.12689731 0.26212597 -410.49525 0 829000 -410.49525 -410.49525 -0.06793562 -0.044147548 -0.086547523 -0.073111791 -410.49525 0 829100 -410.49525 -410.49525 -0.0030005893 -0.0033108528 -0.00255693 -0.0031339851 -410.49525 0 829125 -410.49525 -410.49525 6.6204446e-05 -0.00028995435 -2.5907087e-05 0.00051447477 -410.49525 0 Loop time of 0.846634 on 1 procs for 589 steps with 116 atoms 76.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.49321244 -410.495249244 -410.495249244 Force two-norm initial, final = 0.668591 5.30748e-07 Force max component initial, final = 0.547524 4.39848e-07 Final line search alpha, max atom move = 1 4.39848e-07 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70588 | 0.70588 | 0.70588 | 0.0 | 83.38 Neigh | 0.030321 | 0.030321 | 0.030321 | 0.0 | 3.58 Comm | 0.019798 | 0.019798 | 0.019798 | 0.0 | 2.34 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00071335 | 0.00071335 | 0.00071335 | 0.0 | 0.08 Other | | 0.08979 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4276 ave 4276 max 4276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 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 : 829125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829125 -410.41949 -410.41949 224.55003 147.48702 -265.27293 791.436 -410.41949 0 829200 -410.42266 -410.42266 5.2736607 10.369039 6.455709 -1.003766 -410.42266 0 829300 -410.42271 -410.42271 -0.4652378 -0.3367712 0.58050653 -1.6394487 -410.42271 0 829400 -410.42271 -410.42271 -0.18037615 0.31836364 0.52970697 -1.3891991 -410.42271 0 829500 -410.42271 -410.42271 0.2946196 0.26289615 0.14623989 0.47472275 -410.42271 0 829600 -410.42271 -410.42271 -0.0019792128 0.018841867 -0.018685257 -0.0060942487 -410.42271 0 829700 -410.42271 -410.42271 0.00010404869 0.00011315526 0.00016793345 3.1057346e-05 -410.42271 0 829800 -410.42271 -410.42271 8.7524404e-07 1.6493849e-06 -1.7495412e-06 2.7258885e-06 -410.42271 0 829803 -410.42271 -410.42271 6.2490789e-07 3.6626126e-06 7.5207823e-06 -9.3086713e-06 -410.42271 0 Loop time of 0.804106 on 1 procs for 678 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.419488844 -410.422713924 -410.422713924 Force two-norm initial, final = 0.759788 1.25171e-08 Force max component initial, final = 0.67688 7.95957e-09 Final line search alpha, max atom move = 1 7.95957e-09 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67322 | 0.67322 | 0.67322 | 0.0 | 83.72 Neigh | 0.03176 | 0.03176 | 0.03176 | 0.0 | 3.95 Comm | 0.033984 | 0.033984 | 0.033984 | 0.0 | 4.23 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.02 Modify | 0.00066113 | 0.00066113 | 0.00066113 | 0.0 | 0.08 Other | | 0.06432 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4275 ave 4275 max 4275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 65 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 829803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829803 -410.32649 -410.32649 286.18299 53.471212 -211.13238 1016.2101 -410.32649 0 829900 -410.33146 -410.33146 -32.139654 12.068808 -80.782286 -27.705484 -410.33146 0 830000 -410.33147 -410.33147 -0.67531726 -2.8140098 1.3656552 -0.57759722 -410.33147 0 830100 -410.33147 -410.33147 1.485898 2.9892623 -1.248544 2.7169755 -410.33147 0 830200 -410.33147 -410.33147 0.010904782 0.038006574 -0.030990627 0.025698398 -410.33147 0 830300 -410.33147 -410.33147 -0.0083157989 -0.0032165266 -0.0001805468 -0.021550323 -410.33147 0 830400 -410.33147 -410.33147 0.0002440965 0.0003142212 0.00015290424 0.00026516406 -410.33147 0 830500 -410.33147 -410.33147 -1.017878e-07 -6.4063229e-06 4.1287055e-07 5.688089e-06 -410.33147 0 830600 -410.33147 -410.33147 2.4258124e-08 3.2022075e-08 1.9319408e-08 2.1432889e-08 -410.33147 0 830700 -410.33147 -410.33147 3.2346227e-09 7.9716452e-09 6.6940895e-09 -4.9618666e-09 -410.33147 0 830800 -410.33147 -410.33147 2.4274709e-09 3.0927361e-09 1.2889847e-09 2.900692e-09 -410.33147 0 830833 -410.33147 -410.33147 -1.7563126e-09 -3.4707761e-09 -1.3848329e-09 -4.1332875e-10 -410.33147 0 Loop time of 1.34492 on 1 procs for 1030 steps with 116 atoms 81.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.326487553 -410.331469681 -410.331469681 Force two-norm initial, final = 0.934731 4.36915e-12 Force max component initial, final = 0.86927 2.9699e-12 Final line search alpha, max atom move = 1 2.9699e-12 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1289 | 1.1289 | 1.1289 | 0.0 | 83.93 Neigh | 0.038345 | 0.038345 | 0.038345 | 0.0 | 2.85 Comm | 0.033318 | 0.033318 | 0.033318 | 0.0 | 2.48 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.02 Modify | 0.0010808 | 0.0010808 | 0.0010808 | 0.0 | 0.08 Other | | 0.1431 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4266 ave 4266 max 4266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 78 Dangerous builds = 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 : 830833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830833 -410.22176 -410.22176 358.27064 -30.371318 -137.03545 1242.2187 -410.22176 0 830900 -410.22874 -410.22874 3.7021675 18.811432 0.56402558 -8.2689551 -410.22874 0 831000 -410.22888 -410.22888 -2.5426204 -4.1340142 -3.5664468 0.072599766 -410.22888 0 831100 -410.22889 -410.22889 1.7901677 1.99693 0.83748266 2.5360905 -410.22889 0 831200 -410.22889 -410.22889 -0.10189839 -0.01224491 -0.24679054 -0.046659712 -410.22889 0 831300 -410.22889 -410.22889 -0.022215656 -0.030757833 -0.026578681 -0.0093104525 -410.22889 0 831400 -410.22889 -410.22889 -0.0016213236 -0.00362181 -0.00040619647 -0.00083596423 -410.22889 0 831496 -410.22889 -410.22889 -8.6620289e-05 -0.00021337085 -8.3449132e-05 3.6959117e-05 -410.22889 0 Loop time of 0.799423 on 1 procs for 663 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.221756468 -410.228886706 -410.228886706 Force two-norm initial, final = 1.12099 3.25693e-07 Force max component initial, final = 1.06284 1.82658e-07 Final line search alpha, max atom move = 1 1.82658e-07 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66562 | 0.66562 | 0.66562 | 0.0 | 83.26 Neigh | 0.043182 | 0.043182 | 0.043182 | 0.0 | 5.40 Comm | 0.023052 | 0.023052 | 0.023052 | 0.0 | 2.88 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00070167 | 0.00070167 | 0.00070167 | 0.0 | 0.09 Other | | 0.06675 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4265 ave 4265 max 4265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 90 Dangerous builds = 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 : 831496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831496 -410.11464 -410.11464 383.09224 -66.046246 -84.296181 1299.6192 -410.11464 0 831500 -410.11686 -410.11686 -767.8715 -1399.9629 -1567.0304 663.37879 -410.11686 0 831600 -410.1221 -410.1221 -14.233504 -11.628327 -14.963581 -16.108604 -410.1221 0 831700 -410.12211 -410.12211 -0.80556823 -0.78013135 -1.1984578 -0.43811557 -410.12211 0 831800 -410.12211 -410.12211 -1.0107486 -0.794665 -1.7048904 -0.53269039 -410.12211 0 831900 -410.12211 -410.12211 1.4290564 1.3161842 0.29101215 2.679973 -410.12211 0 832000 -410.12211 -410.12211 -0.0025822415 -0.014690306 0.031033676 -0.024090095 -410.12211 0 832100 -410.12211 -410.12211 -8.4281938e-05 -0.0015821605 0.00058874691 0.00074056778 -410.12211 0 832200 -410.12211 -410.12211 -6.8169247e-06 -0.00015623501 -0.000223499 0.00035928324 -410.12211 0 832300 -410.12211 -410.12211 3.8576695e-08 -1.3424298e-08 1.2031147e-07 8.8429187e-09 -410.12211 0 832314 -410.12211 -410.12211 -4.4732026e-09 -7.5592812e-09 2.1416679e-12 -5.8624683e-09 -410.12211 0 Loop time of 1.69201 on 1 procs for 818 steps with 116 atoms 53.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.11464051 -410.122113805 -410.122113805 Force two-norm initial, final = 1.17031 1.07966e-11 Force max component initial, final = 1.11231 6.47325e-12 Final line search alpha, max atom move = 1 6.47325e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4506 | 1.4506 | 1.4506 | 0.0 | 85.73 Neigh | 0.045341 | 0.045341 | 0.045341 | 0.0 | 2.68 Comm | 0.027659 | 0.027659 | 0.027659 | 0.0 | 1.63 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.01 Modify | 0.00092673 | 0.00092673 | 0.00092673 | 0.0 | 0.05 Other | | 0.1673 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 832314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832314 -410.01007 -410.01007 390.52232 -82.588667 -43.976687 1298.1323 -410.01007 0 832400 -410.01743 -410.01743 -0.93865366 -2.0773929 -2.7543909 2.0158228 -410.01743 0 832500 -410.01746 -410.01746 -5.5714816 -7.4328501 -4.3338439 -4.9477509 -410.01746 0 832600 -410.01746 -410.01746 0.074011697 -0.6303545 0.11157619 0.7408134 -410.01746 0 832700 -410.01746 -410.01746 -8.6551342e-05 -0.00080158311 -0.0010982268 0.0016401559 -410.01746 0 832800 -410.01746 -410.01746 7.3409413e-08 -1.02708e-06 1.2321564e-06 1.515182e-08 -410.01746 0 832900 -410.01746 -410.01746 6.4583046e-09 5.8441421e-09 1.7985522e-08 -4.4547499e-09 -410.01746 0 833000 -410.01746 -410.01746 1.2490508e-09 3.7813884e-10 1.8212226e-09 1.5477908e-09 -410.01746 0 833046 -410.01746 -410.01746 -2.4916288e-09 -6.5482599e-10 -3.76641e-09 -3.0536504e-09 -410.01746 0 Loop time of 1.04496 on 1 procs for 732 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.010065922 -410.017462645 -410.017462645 Force two-norm initial, final = 1.16847 4.94172e-12 Force max component initial, final = 1.1114 3.22575e-12 Final line search alpha, max atom move = 1 3.22575e-12 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81442 | 0.81442 | 0.81442 | 0.0 | 77.94 Neigh | 0.04258 | 0.04258 | 0.04258 | 0.0 | 4.07 Comm | 0.027713 | 0.027713 | 0.027713 | 0.0 | 2.65 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00086474 | 0.00086474 | 0.00086474 | 0.0 | 0.08 Other | | 0.1592 | | | 15.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 74 Dangerous builds = 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 : 833046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833046 -409.91268 -409.91268 354.1065 -146.12338 -34.430375 1242.8732 -409.91268 0 833100 -409.91913 -409.91913 8.4599966 0.27044583 14.683896 10.425648 -409.91913 0 833200 -409.9193 -409.9193 -0.67755128 -1.0314202 -0.50828743 -0.4929462 -409.9193 0 833300 -409.91931 -409.91931 0.23397052 0.76788936 0.89877081 -0.96474859 -409.91931 0 833400 -409.91931 -409.91931 -0.21445754 -0.1908601 -0.22595023 -0.22656228 -409.91931 0 833466 -409.91931 -409.91931 -0.027765122 -0.035466965 -0.016025721 -0.031802681 -409.91931 0 Loop time of 0.666719 on 1 procs for 420 steps with 116 atoms 79.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.912679449 -409.919305405 -409.919305405 Force two-norm initial, final = 1.12227 6.21526e-05 Force max component initial, final = 1.06447 3.0392e-05 Final line search alpha, max atom move = 1 3.0392e-05 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53605 | 0.53605 | 0.53605 | 0.0 | 80.40 Neigh | 0.036559 | 0.036559 | 0.036559 | 0.0 | 5.48 Comm | 0.016943 | 0.016943 | 0.016943 | 0.0 | 2.54 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 0.07 Other | | 0.0766 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4279 ave 4279 max 4279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 65 Dangerous builds = 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 : 833466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833466 -409.91561 -409.91561 12.470705 2.0736868 -11.328077 46.666507 -409.91561 0 833500 -409.91561 -409.91561 -1.3161791 -1.3919551 -2.0639158 -0.49266657 -409.91561 0 833600 -409.91562 -409.91562 -0.56526101 -1.2318306 -0.28014621 -0.18380619 -409.91562 0 833700 -409.91562 -409.91562 -0.54158933 -0.59049508 -0.94756648 -0.086706417 -409.91562 0 833800 -409.91562 -409.91562 -0.39391096 -0.17502649 -0.1316591 -0.87504731 -409.91562 0 833900 -409.91562 -409.91562 0.039143645 0.03474122 0.022497421 0.060192295 -409.91562 0 834000 -409.91562 -409.91562 0.00012321575 0.00014943578 0.00017231505 4.7896424e-05 -409.91562 0 834100 -409.91562 -409.91562 5.0823329e-06 9.6615722e-06 2.9022827e-06 2.6831438e-06 -409.91562 0 834200 -409.91562 -409.91562 -3.5346342e-09 -4.1535301e-09 -9.391322e-09 2.9409494e-09 -409.91562 0 834294 -409.91562 -409.91562 -2.5144246e-09 -1.1125722e-09 -3.9255406e-09 -2.505161e-09 -409.91562 0 Loop time of 1.12974 on 1 procs for 828 steps with 116 atoms 79.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.915605533 -409.915615427 -409.915615427 Force two-norm initial, final = 0.0429674 5.18354e-12 Force max component initial, final = 0.039981 3.36323e-12 Final line search alpha, max atom move = 1 3.36323e-12 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9974 | 0.9974 | 0.9974 | 0.0 | 88.29 Neigh | 0.0036652 | 0.0036652 | 0.0036652 | 0.0 | 0.32 Comm | 0.025803 | 0.025803 | 0.025803 | 0.0 | 2.28 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.00091743 | 0.00091743 | 0.00091743 | 0.0 | 0.08 Other | | 0.1018 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4279 ave 4279 max 4279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 834294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834294 -409.82004 -409.82004 309.61781 -187.78372 -28.879731 1145.5169 -409.82004 0 834300 -409.82395 -409.82395 27.192782 159.52825 48.853835 -126.80374 -409.82395 0 834400 -409.82558 -409.82558 -20.721237 -7.2663549 -3.7962722 -51.101083 -409.82558 0 834500 -409.82559 -409.82559 -2.5364324 0.13167025 -6.4060897 -1.3348779 -409.82559 0 834600 -409.82559 -409.82559 0.020049024 0.059404323 -0.15730102 0.15804377 -409.82559 0 834700 -409.82559 -409.82559 -5.6465216e-06 -8.0321246e-05 -5.9182086e-05 0.00012256377 -409.82559 0 834800 -409.82559 -409.82559 1.7672903e-08 -1.5412242e-07 1.6338461e-07 4.3756514e-08 -409.82559 0 834900 -409.82559 -409.82559 -2.7112074e-10 1.5351867e-08 6.0382112e-10 -1.676905e-08 -409.82559 0 835000 -409.82559 -409.82559 -1.3557307e-09 -1.9922607e-09 -4.1981142e-10 -1.65512e-09 -409.82559 0 835024 -409.82559 -409.82559 -1.6313859e-09 -2.0943266e-09 -1.3344494e-09 -1.4653817e-09 -409.82559 0 Loop time of 0.805623 on 1 procs for 730 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.820038008 -409.82558675 -409.82558675 Force two-norm initial, final = 1.03943 3.16217e-12 Force max component initial, final = 0.981421 1.79521e-12 Final line search alpha, max atom move = 1 1.79521e-12 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6833 | 0.6833 | 0.6833 | 0.0 | 84.82 Neigh | 0.034476 | 0.034476 | 0.034476 | 0.0 | 4.28 Comm | 0.022731 | 0.022731 | 0.022731 | 0.0 | 2.82 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00070477 | 0.00070477 | 0.00070477 | 0.0 | 0.09 Other | | 0.06426 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4280 ave 4280 max 4280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 68 Dangerous builds = 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 : 835024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835024 -409.74159 -409.74159 277.47811 -177.94737 -11.909183 1022.2909 -409.74159 0 835100 -409.74589 -409.74589 62.0978 72.671892 57.809858 55.811649 -409.74589 0 835200 -409.74598 -409.74598 4.3552594 0.37110639 5.0968831 7.5977889 -409.74598 0 835300 -409.74598 -409.74598 0.005546586 0.111733 -0.34056556 0.24547232 -409.74598 0 835400 -409.74598 -409.74598 0.0058287921 0.02479806 -0.012498234 0.0051865497 -409.74598 0 835500 -409.74598 -409.74598 6.7385444e-06 -2.7971785e-06 5.0282092e-05 -2.726928e-05 -409.74598 0 835600 -409.74598 -409.74598 -9.9716585e-09 -9.2300156e-09 1.717687e-08 -3.786183e-08 -409.74598 0 835700 -409.74598 -409.74598 -2.812041e-09 -1.3379491e-09 -4.1576428e-09 -2.9405311e-09 -409.74598 0 835742 -409.74598 -409.74598 -1.854777e-09 -4.4677359e-10 -1.8357209e-09 -3.2818366e-09 -409.74598 0 Loop time of 0.988728 on 1 procs for 718 steps with 116 atoms 72.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.741589884 -409.745975966 -409.745975966 Force two-norm initial, final = 0.928222 3.57141e-12 Force max component initial, final = 0.876115 2.81221e-12 Final line search alpha, max atom move = 1 2.81221e-12 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85408 | 0.85408 | 0.85408 | 0.0 | 86.38 Neigh | 0.035556 | 0.035556 | 0.035556 | 0.0 | 3.60 Comm | 0.037004 | 0.037004 | 0.037004 | 0.0 | 3.74 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.01 Modify | 0.00068521 | 0.00068521 | 0.00068521 | 0.0 | 0.07 Other | | 0.06126 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4274 ave 4274 max 4274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 835742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835742 -409.67488 -409.67488 239.04448 -157.65872 -0.64203602 875.4342 -409.67488 0 835800 -409.67804 -409.67804 -57.888026 -73.104514 -13.191573 -87.367991 -409.67804 0 835900 -409.67809 -409.67809 -0.68118522 1.7588041 -2.9440165 -0.85834326 -409.67809 0 836000 -409.67809 -409.67809 -1.2222731 -2.1486247 -1.3868806 -0.13131394 -409.67809 0 836100 -409.67809 -409.67809 0.73449856 0.49000507 0.87748845 0.83600215 -409.67809 0 836200 -409.67809 -409.67809 -0.072564657 -0.063038461 -0.096154435 -0.058501077 -409.67809 0 836300 -409.67809 -409.67809 0.0002435035 0.00019009269 0.00069200453 -0.00015158671 -409.67809 0 836400 -409.67809 -409.67809 -4.6642134e-07 5.3352824e-09 -2.0409093e-06 6.3631001e-07 -409.67809 0 836500 -409.67809 -409.67809 -9.2179663e-08 -1.1064106e-07 -7.3643257e-08 -9.2254674e-08 -409.67809 0 836600 -409.67809 -409.67809 -1.8514129e-08 -4.089814e-08 -5.775945e-09 -8.8683019e-09 -409.67809 0 836700 -409.67809 -409.67809 3.556158e-09 7.1806923e-09 6.9793809e-11 3.4179879e-09 -409.67809 0 836712 -409.67809 -409.67809 -2.107842e-09 -1.0138401e-09 2.7346553e-09 -8.0443414e-09 -409.67809 0 Loop time of 1.2145 on 1 procs for 970 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.674884453 -409.678092441 -409.678092441 Force two-norm initial, final = 0.79514 7.41701e-12 Force max component initial, final = 0.750471 6.89536e-12 Final line search alpha, max atom move = 1 6.89536e-12 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0139 | 1.0139 | 1.0139 | 0.0 | 83.48 Neigh | 0.030455 | 0.030455 | 0.030455 | 0.0 | 2.51 Comm | 0.042843 | 0.042843 | 0.042843 | 0.0 | 3.53 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.02 Modify | 0.0010304 | 0.0010304 | 0.0010304 | 0.0 | 0.08 Other | | 0.1261 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4275 ave 4275 max 4275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 63 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 836712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836712 -409.62049 -409.62049 196.20156 -130.55819 6.0756422 713.08723 -409.62049 0 836800 -409.62262 -409.62262 -13.006131 -20.252825 -12.116012 -6.6495543 -409.62262 0 836900 -409.62263 -409.62263 -0.10789503 -0.25529286 -0.16810339 0.09971116 -409.62263 0 837000 -409.62263 -409.62263 0.053196145 0.017961269 -0.18767013 0.3292973 -409.62263 0 837100 -409.62263 -409.62263 -0.065136367 -0.13480855 -0.067910893 0.0073103443 -409.62263 0 837200 -409.62263 -409.62263 -0.00089676684 -0.0011525985 -0.00083054156 -0.00070716044 -409.62263 0 837300 -409.62263 -409.62263 -1.4715227e-06 -9.99305e-07 8.2717799e-08 -3.497981e-06 -409.62263 0 837400 -409.62263 -409.62263 -3.4957549e-09 -6.151832e-10 2.4735199e-09 -1.2345601e-08 -409.62263 0 837479 -409.62263 -409.62263 -1.244079e-08 -1.8936785e-08 -1.8647404e-08 2.618183e-10 -409.62263 0 Loop time of 1.19603 on 1 procs for 767 steps with 116 atoms 70.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.620494493 -409.622631164 -409.622631164 Force two-norm initial, final = 0.647769 2.29141e-11 Force max component initial, final = 0.611452 1.62429e-11 Final line search alpha, max atom move = 1 1.62429e-11 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0169 | 1.0169 | 1.0169 | 0.0 | 85.02 Neigh | 0.048041 | 0.048041 | 0.048041 | 0.0 | 4.02 Comm | 0.025236 | 0.025236 | 0.025236 | 0.0 | 2.11 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.01 Modify | 0.00082946 | 0.00082946 | 0.00082946 | 0.0 | 0.07 Other | | 0.1049 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4276 ave 4276 max 4276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19515 ave 19515 max 19515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19515 Ave neighs/atom = 168.233 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 : 837479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837479 -409.57867 -409.57867 161.32 -92.997782 26.725166 550.23261 -409.57867 0 837500 -409.57979 -409.57979 21.760572 -4.8497331 18.242625 51.888823 -409.57979 0 837600 -409.57996 -409.57996 3.9224117 -0.28152179 5.7340968 6.31466 -409.57996 0 837700 -409.57997 -409.57997 -0.46458851 -0.48605227 0.87441493 -1.7821282 -409.57997 0 837800 -409.57997 -409.57997 -0.023024345 -0.3192422 0.15327222 0.096896945 -409.57997 0 837900 -409.57997 -409.57997 1.0810643e-06 -0.0010947119 0.00017652515 0.00092142992 -409.57997 0 838000 -409.57997 -409.57997 -7.344253e-06 -7.3680592e-06 -8.8682381e-06 -5.7964616e-06 -409.57997 0 838035 -409.57997 -409.57997 -1.6054452e-06 -2.9670829e-06 6.5407976e-07 -2.5033324e-06 -409.57997 0 Loop time of 0.995724 on 1 procs for 556 steps with 116 atoms 64.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.578672149 -409.579965463 -409.579965463 Force two-norm initial, final = 0.499114 4.40621e-09 Force max component initial, final = 0.471909 2.54538e-09 Final line search alpha, max atom move = 1 2.54538e-09 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85822 | 0.85822 | 0.85822 | 0.0 | 86.19 Neigh | 0.026914 | 0.026914 | 0.026914 | 0.0 | 2.70 Comm | 0.019667 | 0.019667 | 0.019667 | 0.0 | 1.98 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.0006206 | 0.0006206 | 0.0006206 | 0.0 | 0.06 Other | | 0.09018 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4285 ave 4285 max 4285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 50 Dangerous builds = 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 : 838035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838035 -409.55016 -409.55016 150.49615 -38.180609 87.304896 402.36415 -409.55016 0 838100 -409.55084 -409.55084 -1.5980138 -2.0482361 -2.6840602 -0.06174515 -409.55084 0 838200 -409.55085 -409.55085 0.46451426 -2.3678222 -0.46442506 4.22579 -409.55085 0 838300 -409.55085 -409.55085 -0.2951533 -0.18657156 -0.1116623 -0.58722605 -409.55085 0 838400 -409.55085 -409.55085 0.27885755 0.72115257 0.32395255 -0.20853246 -409.55085 0 838500 -409.55085 -409.55085 0.088398235 0.17418843 0.033794846 0.057211432 -409.55085 0 838600 -409.55085 -409.55085 0.005265319 0.022451633 -0.0043304182 -0.0023252581 -409.55085 0 838617 -409.55085 -409.55085 -0.014917236 -0.0051348017 -0.010750169 -0.028866738 -409.55085 0 Loop time of 0.733534 on 1 procs for 582 steps with 116 atoms 77.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.550156384 -409.550853312 -409.550853312 Force two-norm initial, final = 0.369157 2.71858e-05 Force max component initial, final = 0.345152 2.47623e-05 Final line search alpha, max atom move = 1 2.47623e-05 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59211 | 0.59211 | 0.59211 | 0.0 | 80.72 Neigh | 0.048478 | 0.048478 | 0.048478 | 0.0 | 6.61 Comm | 0.01663 | 0.01663 | 0.01663 | 0.0 | 2.27 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00055861 | 0.00055861 | 0.00055861 | 0.0 | 0.08 Other | | 0.07564 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4286 ave 4286 max 4286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 838617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838617 -409.53576 -409.53576 121.7408 77.342002 47.49015 240.39024 -409.53576 0 838700 -409.53603 -409.53603 1.8508146 1.9817747 1.917761 1.6529079 -409.53603 0 838800 -409.53603 -409.53603 -0.27847717 -0.45789359 -0.13023406 -0.24730387 -409.53603 0 838900 -409.53603 -409.53603 -0.41595907 -0.29844482 0.14544921 -1.0948816 -409.53603 0 839000 -409.53603 -409.53603 -0.0014897417 -0.0013443858 -0.0072851386 0.0041602994 -409.53603 0 839100 -409.53603 -409.53603 0.00016870088 0.00023051678 0.00011975692 0.00015582893 -409.53603 0 839200 -409.53603 -409.53603 -1.1560689e-06 -6.1988742e-07 -1.4448341e-06 -1.4034852e-06 -409.53603 0 839300 -409.53603 -409.53603 1.6514188e-09 8.6461845e-09 -3.2048784e-10 -3.3714402e-09 -409.53603 0 839353 -409.53603 -409.53603 3.3093119e-09 2.7606468e-09 3.1177906e-09 4.0494983e-09 -409.53603 0 Loop time of 0.967284 on 1 procs for 736 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.535763353 -409.536027558 -409.536027558 Force two-norm initial, final = 0.229085 5.46617e-12 Force max component initial, final = 0.206241 3.47437e-12 Final line search alpha, max atom move = 1 3.47437e-12 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77444 | 0.77444 | 0.77444 | 0.0 | 80.06 Neigh | 0.03473 | 0.03473 | 0.03473 | 0.0 | 3.59 Comm | 0.022413 | 0.022413 | 0.022413 | 0.0 | 2.32 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.07 Other | | 0.1348 | | | 13.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4294 ave 4294 max 4294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 44 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 839353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839353 -409.53481 -409.53481 6.0211882 1.5555301 -1.8317316 18.339766 -409.53481 0 839400 -409.53483 -409.53483 1.3149034 2.352751 2.924196 -1.3322367 -409.53483 0 839500 -409.53483 -409.53483 0.67827661 -0.037907536 0.38107722 1.6916601 -409.53483 0 839600 -409.53483 -409.53483 0.24443462 0.16146365 0.44068136 0.13115885 -409.53483 0 839700 -409.53483 -409.53483 0.18137082 0.0044366662 0.035646419 0.50402937 -409.53483 0 839800 -409.53483 -409.53483 0.020980531 -0.28753378 0.082855227 0.26762015 -409.53483 0 839900 -409.53483 -409.53483 -0.00018376177 -0.0088767466 -0.0012598278 0.0095852892 -409.53483 0 839973 -409.53483 -409.53483 0.0017169677 -0.0062425486 -0.0038868754 0.015280327 -409.53483 0 Loop time of 0.684051 on 1 procs for 620 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 = -409.534813508 -409.534825872 -409.534825872 Force two-norm initial, final = 0.0207649 2.05777e-05 Force max component initial, final = 0.0157363 1.31111e-05 Final line search alpha, max atom move = 1 1.31111e-05 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60189 | 0.60189 | 0.60189 | 0.0 | 87.99 Neigh | 0.0044765 | 0.0044765 | 0.0044765 | 0.0 | 0.65 Comm | 0.018104 | 0.018104 | 0.018104 | 0.0 | 2.65 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00064445 | 0.00064445 | 0.00064445 | 0.0 | 0.09 Other | | 0.05881 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4285 ave 4285 max 4285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 10 Dangerous builds = 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 : 839973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839973 -409.54651 -409.54651 -103.80255 -82.033779 -33.346785 -196.02709 -409.54651 0 840000 -409.54669 -409.54669 -2.6736156 1.4276259 0.090029259 -9.538502 -409.54669 0 840100 -409.5467 -409.5467 -1.5253341 -2.5450859 1.4203484 -3.4512649 -409.5467 0 840200 -409.5467 -409.5467 -0.79326777 0.33109385 -0.94411001 -1.7667872 -409.5467 0 840300 -409.5467 -409.5467 -0.49617978 -1.1231172 0.1107324 -0.47615459 -409.5467 0 840400 -409.5467 -409.5467 0.077944955 0.07156395 0.038613467 0.12365745 -409.5467 0 840500 -409.5467 -409.5467 0.10039613 0.30083838 -0.0015360656 0.0018860624 -409.5467 0 840600 -409.5467 -409.5467 0.079314688 0.13728197 -0.0030136709 0.10367576 -409.5467 0 840700 -409.5467 -409.5467 -0.00043223018 -0.0009836844 -0.0013188419 0.0010058357 -409.5467 0 840800 -409.5467 -409.5467 -4.0111329e-05 -0.00028615566 0.00025840178 -9.2580117e-05 -409.5467 0 840900 -409.5467 -409.5467 -1.3670613e-06 -1.5601706e-06 -1.4137432e-06 -1.12727e-06 -409.5467 0 841000 -409.5467 -409.5467 -7.8255286e-08 -1.4683194e-07 -3.0251572e-08 -5.7682346e-08 -409.5467 0 841074 -409.5467 -409.5467 6.2879566e-10 -1.4040862e-09 6.787263e-10 2.6117468e-09 -409.5467 0 Loop time of 1.41504 on 1 procs for 1101 steps with 116 atoms 83.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.546513212 -409.546704254 -409.546704254 Force two-norm initial, final = 0.191659 4.20257e-12 Force max component initial, final = 0.1682 2.24091e-12 Final line search alpha, max atom move = 1 2.24091e-12 Iterations, force evaluations = 1101 2202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2296 | 1.2296 | 1.2296 | 0.0 | 86.90 Neigh | 0.012866 | 0.012866 | 0.012866 | 0.0 | 0.91 Comm | 0.033772 | 0.033772 | 0.033772 | 0.0 | 2.39 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.02 Modify | 0.0011625 | 0.0011625 | 0.0011625 | 0.0 | 0.08 Other | | 0.1374 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4284 ave 4284 max 4284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 841074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841074 -409.57252 -409.57252 -133.06553 37.131791 -83.342495 -352.98589 -409.57252 0 841100 -409.57303 -409.57303 5.4854413 -30.947865 33.799496 13.604693 -409.57303 0 841200 -409.57308 -409.57308 -0.27204684 -0.84462832 -1.5839659 1.6124537 -409.57308 0 841300 -409.57308 -409.57308 -2.3151097 -0.8050586 -3.5879325 -2.5523379 -409.57308 0 841400 -409.57308 -409.57308 -0.14027896 -0.67417212 0.44105479 -0.18771954 -409.57308 0 841500 -409.57308 -409.57308 -0.13770342 -0.081801058 -0.045188892 -0.28612031 -409.57308 0 841537 -409.57308 -409.57308 0.00037991163 -1.8164236e-05 -0.0006205225 0.0017784216 -409.57308 0 Loop time of 0.80118 on 1 procs for 463 steps with 116 atoms 61.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.572515407 -409.573084036 -409.573084036 Force two-norm initial, final = 0.325286 4.89064e-06 Force max component initial, final = 0.302847 1.5258e-06 Final line search alpha, max atom move = 1 1.5258e-06 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64539 | 0.64539 | 0.64539 | 0.0 | 80.56 Neigh | 0.055098 | 0.055098 | 0.055098 | 0.0 | 6.88 Comm | 0.030954 | 0.030954 | 0.030954 | 0.0 | 3.86 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00047684 | 0.00047684 | 0.00047684 | 0.0 | 0.06 Other | | 0.06915 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4283 ave 4283 max 4283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 841537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841537 -409.61194 -409.61194 -157.99017 78.5773 -50.990499 -501.5573 -409.61194 0 841600 -409.61304 -409.61304 26.510029 35.285562 5.0388927 39.205633 -409.61304 0 841700 -409.61306 -409.61306 0.37351946 0.91680961 -0.27233035 0.47607911 -409.61306 0 841800 -409.61306 -409.61306 0.02355008 0.12729259 -0.19696055 0.1403182 -409.61306 0 841900 -409.61306 -409.61306 -0.029455137 -0.010459205 -0.096755162 0.018848957 -409.61306 0 842000 -409.61306 -409.61306 -0.024953076 0.01947824 0.036391748 -0.13072922 -409.61306 0 842100 -409.61306 -409.61306 0.00028057896 0.010840392 -0.011062339 0.0010636838 -409.61306 0 842200 -409.61306 -409.61306 0.00045639485 -0.00053039732 0.00082708915 0.0010724927 -409.61306 0 842297 -409.61306 -409.61306 -0.00032429337 -0.00032117875 -0.00032022698 -0.00033147439 -409.61306 0 Loop time of 0.791149 on 1 procs for 760 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.611937162 -409.61306481 -409.61306481 Force two-norm initial, final = 0.455599 4.85097e-07 Force max component initial, final = 0.430253 2.84358e-07 Final line search alpha, max atom move = 1 2.84358e-07 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66232 | 0.66232 | 0.66232 | 0.0 | 83.72 Neigh | 0.021844 | 0.021844 | 0.021844 | 0.0 | 2.76 Comm | 0.020799 | 0.020799 | 0.020799 | 0.0 | 2.63 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.02 Modify | 0.0006907 | 0.0006907 | 0.0006907 | 0.0 | 0.09 Other | | 0.08537 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19546 ave 19546 max 19546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19546 Ave neighs/atom = 168.5 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 : 842297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842297 -409.66401 -409.66401 -177.98573 118.11196 -12.232739 -639.83642 -409.66401 0 842300 -409.66435 -409.66435 186.58362 -341.28595 168.71247 732.32433 -409.66435 0 842400 -409.66587 -409.66587 -29.61817 -40.905275 -15.519086 -32.43015 -409.66587 0 842500 -409.66587 -409.66587 -0.37337313 0.2017861 -1.648673 0.3267675 -409.66587 0 842600 -409.66587 -409.66587 -0.017205455 0.10240196 -0.40418929 0.25017096 -409.66587 0 842700 -409.66587 -409.66587 0.016597497 0.021254947 0.022221292 0.0063162518 -409.66587 0 842800 -409.66587 -409.66587 2.8829906e-06 2.4317565e-05 1.9817164e-05 -3.5485758e-05 -409.66587 0 842900 -409.66587 -409.66587 -8.3465351e-07 5.6277715e-07 3.7619748e-06 -6.8287124e-06 -409.66587 0 842997 -409.66587 -409.66587 1.5373361e-08 -5.0829684e-08 2.6021242e-09 9.4347642e-08 -409.66587 0 Loop time of 0.740315 on 1 procs for 700 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.664006228 -409.665872411 -409.665872411 Force two-norm initial, final = 0.581294 9.3056e-11 Force max component initial, final = 0.548778 8.09261e-11 Final line search alpha, max atom move = 1 8.09261e-11 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64229 | 0.64229 | 0.64229 | 0.0 | 86.76 Neigh | 0.021837 | 0.021837 | 0.021837 | 0.0 | 2.95 Comm | 0.019208 | 0.019208 | 0.019208 | 0.0 | 2.59 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.02 Modify | 0.00061107 | 0.00061107 | 0.00061107 | 0.0 | 0.08 Other | | 0.05625 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4280 ave 4280 max 4280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 56 Dangerous builds = 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 : 842997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842997 -409.72827 -409.72827 -216.19714 141.0461 -7.553542 -782.08398 -409.72827 0 843000 -409.7288 -409.7288 230.19035 -425.03875 190.7058 924.90401 -409.7288 0 843100 -409.7311 -409.7311 1.5716159 3.4191352 -5.4627986 6.7585109 -409.7311 0 843200 -409.7311 -409.7311 -0.37029803 -0.22955503 0.76410197 -1.645441 -409.7311 0 843300 -409.7311 -409.7311 0.037308407 0.03169804 0.041789937 0.038437244 -409.7311 0 843400 -409.7311 -409.7311 4.0683398e-05 0.00018648362 3.7005863e-05 -0.00010143929 -409.7311 0 843460 -409.7311 -409.7311 3.772533e-07 2.7066879e-07 4.6362442e-07 3.9746668e-07 -409.7311 0 Loop time of 0.45857 on 1 procs for 463 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.728267674 -409.731101762 -409.731101762 Force two-norm initial, final = 0.710165 6.3236e-10 Force max component initial, final = 0.670646 3.9748e-10 Final line search alpha, max atom move = 1 3.9748e-10 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37907 | 0.37907 | 0.37907 | 0.0 | 82.66 Neigh | 0.028446 | 0.028446 | 0.028446 | 0.0 | 6.20 Comm | 0.013766 | 0.013766 | 0.013766 | 0.0 | 3.00 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.03 Modify | 0.00044298 | 0.00044298 | 0.00044298 | 0.0 | 0.10 Other | | 0.03669 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4279 ave 4279 max 4279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 68 Dangerous builds = 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 : 843460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843460 -409.80423 -409.80423 -249.82979 157.83573 0.83957092 -908.16468 -409.80423 0 843500 -409.80796 -409.80796 -172.91264 -211.92819 -163.54953 -143.2602 -409.80796 0 843600 -409.80811 -409.80811 -2.8366712 -5.3153546 -7.5756311 4.380972 -409.80811 0 843700 -409.80811 -409.80811 1.1370887 1.7840271 1.5348402 0.092398654 -409.80811 0 843800 -409.80811 -409.80811 -1.0154758 -0.47842148 -0.34290274 -2.2251033 -409.80811 0 843900 -409.80811 -409.80811 -0.097226889 -0.027541438 -0.16866421 -0.095475015 -409.80811 0 843960 -409.80811 -409.80811 -0.0018907755 0.0015291801 -0.0099302832 0.0027287767 -409.80811 0 Loop time of 0.55184 on 1 procs for 500 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.804225687 -409.808112229 -409.808112229 Force two-norm initial, final = 0.824146 1.15398e-05 Force max component initial, final = 0.77857 8.51122e-06 Final line search alpha, max atom move = 1 8.51122e-06 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44863 | 0.44863 | 0.44863 | 0.0 | 81.30 Neigh | 0.037919 | 0.037919 | 0.037919 | 0.0 | 6.87 Comm | 0.017962 | 0.017962 | 0.017962 | 0.0 | 3.25 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.0005126 | 0.0005126 | 0.0005126 | 0.0 | 0.09 Other | | 0.04673 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 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 : 843960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843960 -409.89142 -409.89142 -325.20211 136.38092 15.028724 -1127.016 -409.89142 0 844000 -409.89668 -409.89668 16.715493 -57.071439 -46.192416 153.41033 -409.89668 0 844100 -409.89699 -409.89699 5.0485075 2.2069114 4.7759839 8.1626272 -409.89699 0 844200 -409.89699 -409.89699 -0.40395731 -0.65793736 2.1226376 -2.6765722 -409.89699 0 844300 -409.897 -409.897 0.040507462 -0.12285061 -0.044918331 0.28929133 -409.897 0 844400 -409.897 -409.897 -0.14560369 -0.22515034 -0.11980238 -0.09185837 -409.897 0 844500 -409.897 -409.897 -7.0677234e-05 -8.6181806e-05 -0.0001100573 -1.5792591e-05 -409.897 0 844600 -409.897 -409.897 -2.9239016e-06 -2.9724926e-06 -2.7591366e-06 -3.0400757e-06 -409.897 0 844700 -409.897 -409.897 7.9317768e-09 2.0778224e-09 2.7220266e-09 1.8995482e-08 -409.897 0 844732 -409.897 -409.897 7.7051738e-09 3.1285661e-09 4.8978095e-09 1.5089146e-08 -409.897 0 Loop time of 0.808966 on 1 procs for 772 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.891418144 -409.89699517 -409.89699517 Force two-norm initial, final = 1.01036 1.45071e-11 Force max component initial, final = 0.965925 1.29345e-11 Final line search alpha, max atom move = 1 1.29345e-11 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68204 | 0.68204 | 0.68204 | 0.0 | 84.31 Neigh | 0.030398 | 0.030398 | 0.030398 | 0.0 | 3.76 Comm | 0.023957 | 0.023957 | 0.023957 | 0.0 | 2.96 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.02 Modify | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 0.09 Other | | 0.07167 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4285 ave 4285 max 4285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 66 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 844732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844732 -409.98984 -409.98984 -345.69316 136.81093 35.432144 -1209.3225 -409.98984 0 844800 -409.99629 -409.99629 19.749153 17.960127 33.060308 8.2270222 -409.99629 0 844900 -409.99641 -409.99641 -2.0254617 -5.6737636 0.64448038 -1.0471018 -409.99641 0 845000 -409.99641 -409.99641 -0.1375857 -0.21033321 -0.26721267 0.064788767 -409.99641 0 845100 -409.99641 -409.99641 0.0055513077 0.047054243 -0.057599586 0.027199266 -409.99641 0 845200 -409.99641 -409.99641 0.0017794835 0.0022904988 0.0012399555 0.0018079962 -409.99641 0 845300 -409.99641 -409.99641 1.3769739e-05 8.6223332e-06 4.7569417e-06 2.7929941e-05 -409.99641 0 845333 -409.99641 -409.99641 -3.9440521e-08 1.1816365e-06 -1.0710767e-06 -2.2888133e-07 -409.99641 0 Loop time of 0.709966 on 1 procs for 601 steps with 116 atoms 90.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.989844338 -409.996414523 -409.996414523 Force two-norm initial, final = 1.08463 1.61374e-09 Force max component initial, final = 1.03611 1.01181e-09 Final line search alpha, max atom move = 1 1.01181e-09 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59732 | 0.59732 | 0.59732 | 0.0 | 84.13 Neigh | 0.038308 | 0.038308 | 0.038308 | 0.0 | 5.40 Comm | 0.019484 | 0.019484 | 0.019484 | 0.0 | 2.74 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00058532 | 0.00058532 | 0.00058532 | 0.0 | 0.08 Other | | 0.05414 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 86 Dangerous builds = 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 : 845333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845333 -410.09617 -410.09617 -384.29878 46.013324 13.852639 -1212.7623 -410.09617 0 845400 -410.10328 -410.10328 -4.1062061 6.9963121 -10.855257 -8.4596735 -410.10328 0 845500 -410.10337 -410.10337 0.6406808 1.3859885 -0.021397818 0.55745171 -410.10337 0 845600 -410.10337 -410.10337 -0.40083653 -0.060650627 -0.67433256 -0.46752641 -410.10337 0 845700 -410.10337 -410.10337 0.36910259 0.41430713 0.1763231 0.51667755 -410.10337 0 845800 -410.10337 -410.10337 -0.43659884 -0.48549446 -0.58468445 -0.23961763 -410.10337 0 845900 -410.10337 -410.10337 -0.0019615319 0.053819885 -0.016649384 -0.043055097 -410.10337 0 846000 -410.10337 -410.10337 -0.00094449046 -0.013763742 -0.032989255 0.043919526 -410.10337 0 846100 -410.10337 -410.10337 5.9688914e-07 -1.662748e-05 7.6573624e-05 -5.8155477e-05 -410.10337 0 846170 -410.10337 -410.10337 -7.3421085e-09 -1.9773376e-08 -2.8744955e-08 2.6492006e-08 -410.10337 0 Loop time of 0.951631 on 1 procs for 837 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.096169764 -410.103373934 -410.103373934 Force two-norm initial, final = 1.08725 6.94957e-11 Force max component initial, final = 1.03869 2.461e-11 Final line search alpha, max atom move = 1 2.461e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77937 | 0.77937 | 0.77937 | 0.0 | 81.90 Neigh | 0.039356 | 0.039356 | 0.039356 | 0.0 | 4.14 Comm | 0.038744 | 0.038744 | 0.038744 | 0.0 | 4.07 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00079298 | 0.00079298 | 0.00079298 | 0.0 | 0.08 Other | | 0.09322 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 81 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 846170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846170 -410.20773 -410.20773 -315.90427 88.961723 72.780311 -1109.4548 -410.20773 0 846200 -410.21414 -410.21414 52.991542 23.557399 70.588727 64.828499 -410.21414 0 846300 -410.2147 -410.2147 -11.612798 33.747091 -30.761087 -37.824397 -410.2147 0 846400 -410.21472 -410.21472 0.87399889 2.269845 -1.4914956 1.8436473 -410.21472 0 846500 -410.21472 -410.21472 0.26077257 0.26624114 0.070819993 0.44525659 -410.21472 0 846600 -410.21472 -410.21472 0.021949064 0.054635515 0.013299617 -0.0020879403 -410.21472 0 846700 -410.21472 -410.21472 -0.014689572 0.0080010697 -0.052362704 0.00029291883 -410.21472 0 846800 -410.21472 -410.21472 -0.00065321211 -0.00156399 -0.0019988378 0.0016031915 -410.21472 0 846834 -410.21472 -410.21472 -0.00037767961 -0.00016478089 -0.00048673924 -0.0004815187 -410.21472 0 Loop time of 1.11251 on 1 procs for 664 steps with 116 atoms 62.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.207729778 -410.214720702 -410.214720702 Force two-norm initial, final = 1.00496 1.08007e-06 Force max component initial, final = 0.949848 4.16568e-07 Final line search alpha, max atom move = 1 4.16568e-07 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91837 | 0.91837 | 0.91837 | 0.0 | 82.55 Neigh | 0.037308 | 0.037308 | 0.037308 | 0.0 | 3.35 Comm | 0.035126 | 0.035126 | 0.035126 | 0.0 | 3.16 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00066376 | 0.00066376 | 0.00066376 | 0.0 | 0.06 Other | | 0.1209 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4266 ave 4266 max 4266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 86 Dangerous builds = 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 : 846834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846834 -410.31686 -410.31686 -277.81736 68.344166 133.31968 -1035.1159 -410.31686 0 846900 -410.32276 -410.32276 7.5972693 -19.229881 -9.6792986 51.700988 -410.32276 0 847000 -410.32287 -410.32287 -0.10075909 -0.3056908 0.96054452 -0.95713101 -410.32287 0 847100 -410.32287 -410.32287 -0.70640679 -1.0942491 -4.4077555 3.3827842 -410.32287 0 847200 -410.32287 -410.32287 0.38434305 0.48886534 0.18512297 0.47904084 -410.32287 0 847286 -410.32287 -410.32287 -0.0064170023 -0.11282262 0.068787253 0.024784357 -410.32287 0 Loop time of 0.950007 on 1 procs for 452 steps with 116 atoms 53.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.316862039 -410.322871129 -410.322871129 Force two-norm initial, final = 0.943759 0.000118799 Force max component initial, final = 0.885909 9.6515e-05 Final line search alpha, max atom move = 1 9.6515e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78433 | 0.78433 | 0.78433 | 0.0 | 82.56 Neigh | 0.10487 | 0.10487 | 0.10487 | 0.0 | 11.04 Comm | 0.016247 | 0.016247 | 0.016247 | 0.0 | 1.71 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.00051713 | 0.00051713 | 0.00051713 | 0.0 | 0.05 Other | | 0.04387 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4267 ave 4267 max 4267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 847286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847286 -410.4164 -410.4164 -235.15037 2.445327 184.94337 -892.83981 -410.4164 0 847300 -410.42055 -410.42055 190.70169 44.84463 279.36915 247.89129 -410.42055 0 847400 -410.42136 -410.42136 4.5922983 1.458405 7.3629049 4.955585 -410.42136 0 847500 -410.42137 -410.42137 -0.51376014 2.6131082 -2.6714603 -1.4829283 -410.42137 0 847600 -410.42137 -410.42137 0.11345315 -0.019087855 0.32511982 0.034327497 -410.42137 0 847700 -410.42137 -410.42137 0.0053251144 0.024820795 -0.020484236 0.011638784 -410.42137 0 847722 -410.42137 -410.42137 -0.043139607 0.017896843 -0.12195677 -0.025358898 -410.42137 0 Loop time of 0.658805 on 1 procs for 436 steps with 116 atoms 71.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.416401955 -410.42137055 -410.42137055 Force two-norm initial, final = 0.824964 0.000110469 Force max component initial, final = 0.763938 0.00010431 Final line search alpha, max atom move = 1 0.00010431 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56492 | 0.56492 | 0.56492 | 0.0 | 85.75 Neigh | 0.039633 | 0.039633 | 0.039633 | 0.0 | 6.02 Comm | 0.015072 | 0.015072 | 0.015072 | 0.0 | 2.29 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.01 Modify | 0.00039673 | 0.00039673 | 0.00039673 | 0.0 | 0.06 Other | | 0.03869 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4276 ave 4276 max 4276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 847722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847722 -410.50004 -410.50004 -190.08674 -87.02815 240.41315 -723.6452 -410.50004 0 847800 -410.50321 -410.50321 -22.655171 7.4465367 -36.238376 -39.173672 -410.50321 0 847900 -410.50325 -410.50325 -0.065723894 -0.43547719 -0.10545755 0.34376306 -410.50325 0 848000 -410.50325 -410.50325 0.23412482 0.024198729 -0.21367952 0.89185524 -410.50325 0 848100 -410.50325 -410.50325 -0.0013657097 -0.035832271 0.0024979136 0.029237228 -410.50325 0 848200 -410.50325 -410.50325 0.0033337315 0.011790558 -0.005213995 0.003424631 -410.50325 0 848300 -410.50325 -410.50325 -2.9187143e-05 -0.00016021149 1.4534439e-05 5.8115623e-05 -410.50325 0 848400 -410.50325 -410.50325 7.2258605e-08 3.9553638e-07 -1.968987e-07 1.8138135e-08 -410.50325 0 848436 -410.50325 -410.50325 7.0557593e-07 6.7510705e-07 7.5749323e-07 6.8412753e-07 -410.50325 0 Loop time of 1.06888 on 1 procs for 714 steps with 116 atoms 74.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.500044232 -410.503252616 -410.503252616 Force two-norm initial, final = 0.692874 1.04811e-09 Force max component initial, final = 0.619022 6.4775e-10 Final line search alpha, max atom move = 1 6.4775e-10 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91754 | 0.91754 | 0.91754 | 0.0 | 85.84 Neigh | 0.04836 | 0.04836 | 0.04836 | 0.0 | 4.52 Comm | 0.023864 | 0.023864 | 0.023864 | 0.0 | 2.23 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.01 Modify | 0.00075293 | 0.00075293 | 0.00075293 | 0.0 | 0.07 Other | | 0.07822 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4277 ave 4277 max 4277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 74 Dangerous builds = 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 : 848436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848436 -410.56101 -410.56101 -173.71645 -218.25971 295.97921 -598.86885 -410.56101 0 848500 -410.56294 -410.56294 27.137 34.491543 43.105316 3.8141427 -410.56294 0 848600 -410.56297 -410.56297 -1.715826 -4.0750466 -0.4149004 -0.6575309 -410.56297 0 848700 -410.56297 -410.56297 -0.23840548 0.1859941 -0.53376013 -0.36745041 -410.56297 0 848800 -410.56297 -410.56297 -0.0033385019 0.05864259 -0.025517028 -0.043141068 -410.56297 0 848900 -410.56297 -410.56297 9.1283577e-06 -5.7166079e-05 -6.4809744e-05 0.0001493609 -410.56297 0 849000 -410.56297 -410.56297 9.7720862e-08 6.0977703e-06 -4.9837215e-06 -8.2088616e-07 -410.56297 0 849100 -410.56297 -410.56297 7.8037517e-10 -4.6963979e-09 -4.5078599e-09 1.1545383e-08 -410.56297 0 849174 -410.56297 -410.56297 -1.4867855e-08 -2.0056119e-08 -1.3976092e-08 -1.0571355e-08 -410.56297 0 Loop time of 0.815499 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 = -410.561011734 -410.562968922 -410.562968922 Force two-norm initial, final = 0.623805 2.28671e-11 Force max component initial, final = 0.512205 1.7153e-11 Final line search alpha, max atom move = 1 1.7153e-11 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69773 | 0.69773 | 0.69773 | 0.0 | 85.56 Neigh | 0.022808 | 0.022808 | 0.022808 | 0.0 | 2.80 Comm | 0.023114 | 0.023114 | 0.023114 | 0.0 | 2.83 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00076056 | 0.00076056 | 0.00076056 | 0.0 | 0.09 Other | | 0.07092 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19562 ave 19562 max 19562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19562 Ave neighs/atom = 168.638 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 849174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849174 -410.5966 -410.5966 -102.27138 -301.87896 342.54449 -347.47967 -410.5966 0 849200 -410.59729 -410.59729 -86.777291 -63.270914 -114.94683 -82.114126 -410.59729 0 849300 -410.59734 -410.59734 1.6843232 1.4841306 1.2094344 2.3594047 -410.59734 0 849400 -410.59734 -410.59734 -0.091979145 -0.79970187 0.41607055 0.10769389 -410.59734 0 849500 -410.59734 -410.59734 0.31329935 0.49356491 0.19102641 0.25530672 -410.59734 0 849600 -410.59734 -410.59734 0.0050269619 -0.00102267 0.023004065 -0.0069005093 -410.59734 0 849671 -410.59734 -410.59734 0.030638049 0.023350039 0.019940002 0.048624105 -410.59734 0 Loop time of 0.681545 on 1 procs for 497 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.596600129 -410.597336894 -410.597336894 Force two-norm initial, final = 0.500629 6.77756e-05 Force max component initial, final = 0.297154 4.15863e-05 Final line search alpha, max atom move = 1 4.15863e-05 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58764 | 0.58764 | 0.58764 | 0.0 | 86.22 Neigh | 0.017606 | 0.017606 | 0.017606 | 0.0 | 2.58 Comm | 0.027936 | 0.027936 | 0.027936 | 0.0 | 4.10 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00051165 | 0.00051165 | 0.00051165 | 0.0 | 0.08 Other | | 0.04774 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4279 ave 4279 max 4279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 849671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849671 -410.60686 -410.60686 -27.538613 -363.59359 375.78807 -94.810312 -410.60686 0 849700 -410.60703 -410.60703 -5.2880724 -3.2901593 3.33373 -15.907788 -410.60703 0 849800 -410.60703 -410.60703 -2.6965809 -1.1340956 -4.5992484 -2.3563987 -410.60703 0 849900 -410.60704 -410.60704 0.011331928 0.04521628 -0.032550699 0.021330202 -410.60704 0 850000 -410.60704 -410.60704 0.00020300363 0.00021847614 0.00044830801 -5.7773276e-05 -410.60704 0 850100 -410.60704 -410.60704 2.3786914e-08 5.4530704e-08 -9.7477678e-09 2.6577807e-08 -410.60704 0 850184 -410.60704 -410.60704 -2.542299e-09 -5.0399744e-09 6.6872387e-10 -3.2556464e-09 -410.60704 0 Loop time of 0.750154 on 1 procs for 513 steps with 116 atoms 72.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.606864374 -410.607035923 -410.607035923 Force two-norm initial, final = 0.455606 8.5534e-12 Force max component initial, final = 0.321338 4.31091e-12 Final line search alpha, max atom move = 1 4.31091e-12 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63344 | 0.63344 | 0.63344 | 0.0 | 84.44 Neigh | 0.019763 | 0.019763 | 0.019763 | 0.0 | 2.63 Comm | 0.03135 | 0.03135 | 0.03135 | 0.0 | 4.18 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00051379 | 0.00051379 | 0.00051379 | 0.0 | 0.07 Other | | 0.06499 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 18 Dangerous builds = 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 : 850184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850184 -410.59571 -410.59571 33.267307 -398.76959 386.80646 111.76505 -410.59571 0 850200 -410.59588 -410.59588 49.995067 24.270104 67.407156 58.307941 -410.59588 0 850300 -410.59589 -410.59589 1.9880727 0.24721022 3.7662926 1.9507154 -410.59589 0 850400 -410.59589 -410.59589 1.4709465 0.31388589 0.22495163 3.8740021 -410.59589 0 850500 -410.59589 -410.59589 0.60266403 0.51697649 0.040642628 1.250373 -410.59589 0 850600 -410.59589 -410.59589 -0.58443505 -0.42191598 -0.78650398 -0.54488517 -410.59589 0 850700 -410.59589 -410.59589 -0.020833812 -0.016623827 -0.021589424 -0.024288186 -410.59589 0 850800 -410.59589 -410.59589 -8.2715861e-06 1.8165443e-05 -0.0001465059 0.00010352569 -410.59589 0 850900 -410.59589 -410.59589 -2.5695142e-08 -2.5499619e-08 -4.3123387e-08 -8.4624205e-09 -410.59589 0 850957 -410.59589 -410.59589 2.5246969e-08 1.8338357e-08 1.513868e-08 4.2263871e-08 -410.59589 0 Loop time of 0.962512 on 1 procs for 773 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.595705109 -410.595894558 -410.595894558 Force two-norm initial, final = 0.48582 5.56437e-11 Force max component initial, final = 0.340983 3.6138e-11 Final line search alpha, max atom move = 1 3.6138e-11 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81508 | 0.81508 | 0.81508 | 0.0 | 84.68 Neigh | 0.0071404 | 0.0071404 | 0.0071404 | 0.0 | 0.74 Comm | 0.023253 | 0.023253 | 0.023253 | 0.0 | 2.42 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.02 Modify | 0.00080371 | 0.00080371 | 0.00080371 | 0.0 | 0.08 Other | | 0.116 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4284 ave 4284 max 4284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 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 : 850957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850957 -410.56941 -410.56941 79.077342 -402.42755 375.12819 264.53138 -410.56941 0 851000 -410.56985 -410.56985 13.932931 4.0124695 21.416722 16.3696 -410.56985 0 851100 -410.56987 -410.56987 -0.23461207 -0.22892601 0.29144073 -0.76635092 -410.56987 0 851200 -410.56987 -410.56987 -1.4417474 -2.6549329 -1.1331137 -0.53719559 -410.56987 0 851300 -410.56987 -410.56987 0.65053171 0.61906687 0.53104903 0.80147923 -410.56987 0 851400 -410.56987 -410.56987 -0.00040381978 0.0083052386 0.00010275782 -0.0096194558 -410.56987 0 851403 -410.56987 -410.56987 -0.0010954494 0.0064192601 -0.0057908722 -0.0039147361 -410.56987 0 Loop time of 0.632031 on 1 procs for 446 steps with 116 atoms 77.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.56940819 -410.569871273 -410.569871273 Force two-norm initial, final = 0.527317 1.39971e-05 Force max component initial, final = 0.344118 5.4914e-06 Final line search alpha, max atom move = 1 5.4914e-06 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54403 | 0.54403 | 0.54403 | 0.0 | 86.08 Neigh | 0.017675 | 0.017675 | 0.017675 | 0.0 | 2.80 Comm | 0.014446 | 0.014446 | 0.014446 | 0.0 | 2.29 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.00046182 | 0.00046182 | 0.00046182 | 0.0 | 0.07 Other | | 0.05533 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4283 ave 4283 max 4283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 Neighbor list builds = 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 : 851403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851403 -410.53472 -410.53472 106.26322 -377.75449 345.29986 351.24428 -410.53472 0 851500 -410.53542 -410.53542 -2.4366222 -2.8511837 -10.379156 5.9204727 -410.53542 0 851600 -410.53542 -410.53542 -0.11998317 -0.76377517 -0.33893044 0.7427561 -410.53542 0 851700 -410.53542 -410.53542 0.035715054 0.026465873 0.026771443 0.053907848 -410.53542 0 851800 -410.53542 -410.53542 0.01622769 0.017842942 0.016522754 0.014317375 -410.53542 0 851856 -410.53542 -410.53542 -0.0068175467 -0.0053916071 -0.0095543977 -0.0055066352 -410.53542 0 Loop time of 1.05524 on 1 procs for 453 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.534724275 -410.535424541 -410.535424541 Force two-norm initial, final = 0.539804 1.06969e-05 Force max component initial, final = 0.323039 8.1693e-06 Final line search alpha, max atom move = 1 8.1693e-06 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88748 | 0.88748 | 0.88748 | 0.0 | 84.10 Neigh | 0.050969 | 0.050969 | 0.050969 | 0.0 | 4.83 Comm | 0.027942 | 0.027942 | 0.027942 | 0.0 | 2.65 Output | 7.6532e-05 | 7.6532e-05 | 7.6532e-05 | 0.0 | 0.01 Modify | 0.00050187 | 0.00050187 | 0.00050187 | 0.0 | 0.05 Other | | 0.08826 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 36 Dangerous builds = 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 : 851856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851856 -410.49774 -410.49774 115.99083 -331.12618 300.80941 378.28927 -410.49774 0 851900 -410.49847 -410.49847 2.0469192 4.3385338 0.11648301 1.6857407 -410.49847 0 852000 -410.4985 -410.4985 -0.34071471 -2.7032131 -0.13271438 1.8137834 -410.4985 0 852100 -410.4985 -410.4985 -0.13666336 -0.033605856 -0.41545085 0.039066635 -410.4985 0 852200 -410.4985 -410.4985 -0.0051201107 -0.0068300493 0.0014383283 -0.0099686113 -410.4985 0 852300 -410.4985 -410.4985 -1.290789e-05 5.5894135e-05 5.8358567e-05 -0.00015297637 -410.4985 0 852400 -410.4985 -410.4985 1.05429e-09 -2.5500207e-09 -2.9400259e-09 8.6529165e-09 -410.4985 0 852454 -410.4985 -410.4985 1.0188264e-08 -9.6368355e-10 2.275622e-08 8.7722545e-09 -410.4985 0 Loop time of 1.09538 on 1 procs for 598 steps with 116 atoms 57.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.497742755 -410.498502003 -410.498502003 Force two-norm initial, final = 0.511819 2.12892e-11 Force max component initial, final = 0.323521 1.94599e-11 Final line search alpha, max atom move = 1 1.94599e-11 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98314 | 0.98314 | 0.98314 | 0.0 | 89.75 Neigh | 0.01812 | 0.01812 | 0.01812 | 0.0 | 1.65 Comm | 0.01865 | 0.01865 | 0.01865 | 0.0 | 1.70 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00063443 | 0.00063443 | 0.00063443 | 0.0 | 0.06 Other | | 0.0747 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 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 : 852454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852454 -410.46332 -410.46332 109.76515 -266.82268 243.04181 353.07631 -410.46332 0 852500 -410.46394 -410.46394 1.2177526 4.183737 4.8828855 -5.4133646 -410.46394 0 852600 -410.46396 -410.46396 -0.075919734 0.16287932 -0.62370482 0.2330663 -410.46396 0 852700 -410.46396 -410.46396 0.37791972 0.10580153 0.22338147 0.80457614 -410.46396 0 852800 -410.46396 -410.46396 -0.035270045 -0.060389467 -0.03961014 -0.0058105278 -410.46396 0 852900 -410.46396 -410.46396 0.0069281902 0.013640753 -0.0022409482 0.0093847657 -410.46396 0 853000 -410.46396 -410.46396 7.5906761e-05 -8.4251809e-05 7.8363631e-05 0.00023360846 -410.46396 0 853100 -410.46396 -410.46396 1.4838903e-06 1.6602353e-05 2.5131431e-05 -3.7282113e-05 -410.46396 0 853200 -410.46396 -410.46396 -1.0850662e-08 3.8614524e-08 -2.3546805e-08 -4.7619707e-08 -410.46396 0 853300 -410.46396 -410.46396 1.3728135e-08 4.2396246e-09 2.8792641e-08 8.1521394e-09 -410.46396 0 853355 -410.46396 -410.46396 1.140995e-08 1.0176698e-08 9.132463e-09 1.4920688e-08 -410.46396 0 Loop time of 1.48251 on 1 procs for 901 steps with 116 atoms 65.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.463323803 -410.463957626 -410.463957626 Force two-norm initial, final = 0.442512 1.74451e-11 Force max component initial, final = 0.301985 1.27605e-11 Final line search alpha, max atom move = 1 1.27605e-11 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3053 | 1.3053 | 1.3053 | 0.0 | 88.05 Neigh | 0.029038 | 0.029038 | 0.029038 | 0.0 | 1.96 Comm | 0.028148 | 0.028148 | 0.028148 | 0.0 | 1.90 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.00093603 | 0.00093603 | 0.00093603 | 0.0 | 0.06 Other | | 0.1189 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4280 ave 4280 max 4280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 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 : 853355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853355 -410.43495 -410.43495 91.163298 -193.52076 180.24331 286.76734 -410.43495 0 853400 -410.43535 -410.43535 -1.0042064 4.7732214 -5.8248181 -1.9610226 -410.43535 0 853500 -410.43536 -410.43536 -0.032135989 -0.12663511 -0.16219751 0.19242466 -410.43536 0 853600 -410.43536 -410.43536 0.30220394 0.49365122 0.27270647 0.14025414 -410.43536 0 853700 -410.43536 -410.43536 -0.0034996118 -0.001490728 -0.0041887072 -0.0048194003 -410.43536 0 853800 -410.43536 -410.43536 4.9213515e-06 5.1352546e-06 5.0699319e-06 4.5588681e-06 -410.43536 0 853880 -410.43536 -410.43536 9.1993888e-09 1.1810063e-08 8.458786e-09 7.3293173e-09 -410.43536 0 Loop time of 0.619895 on 1 procs for 525 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.434947491 -410.435358627 -410.435358627 Force two-norm initial, final = 0.342671 1.73271e-11 Force max component initial, final = 0.245291 1.01042e-11 Final line search alpha, max atom move = 1 1.01042e-11 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52059 | 0.52059 | 0.52059 | 0.0 | 83.98 Neigh | 0.021308 | 0.021308 | 0.021308 | 0.0 | 3.44 Comm | 0.018803 | 0.018803 | 0.018803 | 0.0 | 3.03 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00061941 | 0.00061941 | 0.00061941 | 0.0 | 0.10 Other | | 0.05848 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4279 ave 4279 max 4279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 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 : 853880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853880 -410.41646 -410.41646 148.75745 73.318159 130.62418 242.33 -410.41646 0 853900 -410.41671 -410.41671 6.2651177 5.0013719 5.8010267 7.9929546 -410.41671 0 854000 -410.41674 -410.41674 2.7612985 2.2651383 3.1751231 2.8436342 -410.41674 0 854100 -410.41674 -410.41674 0.16310221 0.39361408 0.13018462 -0.034492079 -410.41674 0 854200 -410.41674 -410.41674 0.038013659 0.0065689577 -0.055544393 0.16301641 -410.41674 0 854300 -410.41674 -410.41674 -0.0013494863 -0.0008160981 -0.0010968918 -0.0021354691 -410.41674 0 854400 -410.41674 -410.41674 -1.8088121e-06 1.7411076e-06 -1.0781873e-05 3.6143286e-06 -410.41674 0 854500 -410.41674 -410.41674 3.7061721e-06 4.3772482e-06 3.5345727e-06 3.2066954e-06 -410.41674 0 854514 -410.41674 -410.41674 -5.4954875e-07 -4.0257513e-07 -6.2142695e-07 -6.2464416e-07 -410.41674 0 Loop time of 0.864867 on 1 procs for 634 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.416455626 -410.416738111 -410.416738111 Force two-norm initial, final = 0.252226 8.31321e-10 Force max component initial, final = 0.207295 5.3435e-10 Final line search alpha, max atom move = 1 5.3435e-10 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72707 | 0.72707 | 0.72707 | 0.0 | 84.07 Neigh | 0.023437 | 0.023437 | 0.023437 | 0.0 | 2.71 Comm | 0.0226 | 0.0226 | 0.0226 | 0.0 | 2.61 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00075579 | 0.00075579 | 0.00075579 | 0.0 | 0.09 Other | | 0.09085 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4286 ave 4286 max 4286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 42 Dangerous builds = 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 : 854514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854514 -410.40913 -410.40913 24.454558 -50.632238 42.823059 81.172853 -410.40913 0 854600 -410.40916 -410.40916 -1.2151371 -1.2139103 1.2909244 -3.7224253 -410.40916 0 854700 -410.40916 -410.40916 0.65586857 0.37785372 1.9301789 -0.3404269 -410.40916 0 854800 -410.40916 -410.40916 0.12983303 -0.232482 -0.090256031 0.71223711 -410.40916 0 854900 -410.40916 -410.40916 -0.0014820452 -0.019259785 0.020372097 -0.0055584476 -410.40916 0 854948 -410.40916 -410.40916 -0.0013311125 -0.0017258319 -0.00074206369 -0.0015254418 -410.40916 0 Loop time of 0.599425 on 1 procs for 434 steps with 116 atoms 85.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.409131174 -410.409163393 -410.409163393 Force two-norm initial, final = 0.0920595 2.21602e-06 Force max component initial, final = 0.0694452 1.47657e-06 Final line search alpha, max atom move = 1 1.47657e-06 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51198 | 0.51198 | 0.51198 | 0.0 | 85.41 Neigh | 0.0068226 | 0.0068226 | 0.0068226 | 0.0 | 1.14 Comm | 0.014857 | 0.014857 | 0.014857 | 0.0 | 2.48 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00048137 | 0.00048137 | 0.00048137 | 0.0 | 0.08 Other | | 0.0652 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 854948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854948 -410.41108 -410.41108 -2.3326796 34.062973 -21.185002 -19.87601 -410.41108 0 855000 -410.41109 -410.41109 0.38981725 1.6142999 -0.029160553 -0.41568755 -410.41109 0 855100 -410.41109 -410.41109 0.030474747 0.21323736 -0.11710714 -0.0047059844 -410.41109 0 855200 -410.41109 -410.41109 -0.016917829 0.17732602 -0.016937919 -0.21114159 -410.41109 0 855300 -410.41109 -410.41109 0.011131617 0.0071981692 -0.0036551235 0.029851804 -410.41109 0 855400 -410.41109 -410.41109 -0.00013372528 -0.00016530275 -0.00013767334 -9.8199754e-05 -410.41109 0 855500 -410.41109 -410.41109 1.6575201e-08 -5.8746368e-08 1.4023706e-07 -3.1765094e-08 -410.41109 0 855600 -410.41109 -410.41109 -1.1821439e-08 -2.4593647e-08 2.7478458e-09 -1.3618517e-08 -410.41109 0 855700 -410.41109 -410.41109 1.1750057e-09 4.6354842e-09 2.085358e-09 -3.1958251e-09 -410.41109 0 855759 -410.41109 -410.41109 -9.3884136e-10 -4.2599769e-10 -1.3984209e-09 -9.9210551e-10 -410.41109 0 Loop time of 1.03671 on 1 procs for 811 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.411076541 -410.411086193 -410.411086193 Force two-norm initial, final = 0.040613 1.74466e-12 Force max component initial, final = 0.0291422 1.19642e-12 Final line search alpha, max atom move = 1 1.19642e-12 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91053 | 0.91053 | 0.91053 | 0.0 | 87.83 Neigh | 0.002255 | 0.002255 | 0.002255 | 0.0 | 0.22 Comm | 0.027096 | 0.027096 | 0.027096 | 0.0 | 2.61 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.00094056 | 0.00094056 | 0.00094056 | 0.0 | 0.09 Other | | 0.09571 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4279 ave 4279 max 4279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 4 Dangerous builds = 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 : 855759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855759 -410.42329 -410.42329 -119.83677 -51.690228 -113.14511 -194.67497 -410.42329 0 855800 -410.42351 -410.42351 0.26722709 -2.8977068 9.9245224 -6.2251343 -410.42351 0 855900 -410.42353 -410.42353 -0.39521839 -2.1488316 -2.617777 3.5809535 -410.42353 0 856000 -410.42353 -410.42353 -0.14148817 -0.2897464 0.064866189 -0.19958431 -410.42353 0 856100 -410.42353 -410.42353 -0.094663108 -0.022894129 0.072009507 -0.3331047 -410.42353 0 856200 -410.42353 -410.42353 0.12868656 0.20743197 0.085377194 0.093250512 -410.42353 0 856300 -410.42353 -410.42353 0.0096431278 -0.034681648 0.012158823 0.051452209 -410.42353 0 856400 -410.42353 -410.42353 0.0043333345 -0.011614831 0.011878343 0.012736492 -410.42353 0 856500 -410.42353 -410.42353 -0.00019494253 -9.5081873e-05 -0.00027270073 -0.00021704498 -410.42353 0 856574 -410.42353 -410.42353 5.4735848e-09 2.9759623e-08 1.0289618e-07 -1.1623505e-07 -410.42353 0 Loop time of 1.09279 on 1 procs for 815 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.423294166 -410.423527428 -410.423527428 Force two-norm initial, final = 0.205331 6.07762e-10 Force max component initial, final = 0.166552 1.45685e-10 Final line search alpha, max atom move = 1 1.45685e-10 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95946 | 0.95946 | 0.95946 | 0.0 | 87.80 Neigh | 0.015288 | 0.015288 | 0.015288 | 0.0 | 1.40 Comm | 0.027398 | 0.027398 | 0.027398 | 0.0 | 2.51 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.02 Modify | 0.00098181 | 0.00098181 | 0.00098181 | 0.0 | 0.09 Other | | 0.08947 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4280 ave 4280 max 4280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 856574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856574 -410.44655 -410.44655 -115.16097 145.44409 -185.27052 -305.65646 -410.44655 0 856600 -410.44695 -410.44695 -15.757381 -35.223922 1.0884411 -13.136661 -410.44695 0 856700 -410.447 -410.447 -3.5773787 -3.7629528 -5.9532786 -1.0159047 -410.447 0 856800 -410.447 -410.447 -0.62375403 2.0668809 -1.6023706 -2.3357725 -410.447 0 856900 -410.447 -410.447 0.6509431 0.57327306 1.0865275 0.29302874 -410.447 0 857000 -410.447 -410.447 -0.0034507615 -0.0040386654 -0.0045218611 -0.001791758 -410.447 0 857100 -410.447 -410.447 -0.0020724201 -0.0048684249 -0.0066794424 0.0053306071 -410.447 0 857200 -410.447 -410.447 -0.0037217516 -0.0017316199 -0.0031731524 -0.0062604825 -410.447 0 857233 -410.447 -410.447 0.00092224817 0.0024284052 -0.0012295561 0.0015678954 -410.447 0 Loop time of 1.42391 on 1 procs for 659 steps with 116 atoms 52.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.446547218 -410.447004794 -410.447004794 Force two-norm initial, final = 0.338619 3.71749e-06 Force max component initial, final = 0.261473 2.07687e-06 Final line search alpha, max atom move = 1 2.07687e-06 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2073 | 1.2073 | 1.2073 | 0.0 | 84.79 Neigh | 0.024488 | 0.024488 | 0.024488 | 0.0 | 1.72 Comm | 0.047571 | 0.047571 | 0.047571 | 0.0 | 3.34 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00077128 | 0.00077128 | 0.00077128 | 0.0 | 0.05 Other | | 0.1436 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 44 Dangerous builds = 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 : 857233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857233 -410.47658 -410.47658 -116.00988 244.9367 -238.82206 -354.14428 -410.47658 0 857300 -410.47725 -410.47725 -25.48281 -25.088853 -13.331225 -38.028353 -410.47725 0 857400 -410.47727 -410.47727 0.39674934 -0.27893706 1.4532186 0.015966496 -410.47727 0 857500 -410.47727 -410.47727 2.030166 1.9304103 2.4949265 1.6651613 -410.47727 0 857600 -410.47727 -410.47727 -0.059370419 -0.16710979 -0.01009425 -0.00090721313 -410.47727 0 857700 -410.47727 -410.47727 0.020715686 0.020278771 0.02177664 0.020091647 -410.47727 0 857728 -410.47727 -410.47727 -0.00021694134 -5.0226584e-05 0.00012790368 -0.00072850112 -410.47727 0 Loop time of 0.600606 on 1 procs for 495 steps with 116 atoms 82.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.476575401 -410.477267744 -410.477267744 Force two-norm initial, final = 0.431201 1.29753e-06 Force max component initial, final = 0.302919 6.23185e-07 Final line search alpha, max atom move = 1 6.23185e-07 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47978 | 0.47978 | 0.47978 | 0.0 | 79.88 Neigh | 0.049456 | 0.049456 | 0.049456 | 0.0 | 8.23 Comm | 0.027951 | 0.027951 | 0.027951 | 0.0 | 4.65 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.00050044 | 0.00050044 | 0.00050044 | 0.0 | 0.08 Other | | 0.04283 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4283 ave 4283 max 4283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 54 Dangerous builds = 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 : 857728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857728 -410.51 -410.51 -117.19524 308.65774 -290.13547 -370.10798 -410.51 0 857800 -410.51078 -410.51078 -18.312812 -28.798503 -21.94566 -4.1942736 -410.51078 0 857900 -410.51079 -410.51079 -0.58902232 0.43084547 -2.3863832 0.18847074 -410.51079 0 858000 -410.51079 -410.51079 -0.77033521 -0.51900434 -1.8870555 0.095054241 -410.51079 0 858100 -410.51079 -410.51079 0.18903504 0.10050696 0.57528418 -0.10868602 -410.51079 0 858200 -410.51079 -410.51079 0.16951384 0.20161065 0.13973823 0.16719264 -410.51079 0 858300 -410.51079 -410.51079 0.14072206 0.13814857 0.15889224 0.12512537 -410.51079 0 858400 -410.51079 -410.51079 0.034052239 0.056404656 -0.044443936 0.090195998 -410.51079 0 858500 -410.51079 -410.51079 0.0051506632 -0.018546622 0.021992177 0.012006434 -410.51079 0 858503 -410.51079 -410.51079 -0.0028007175 -0.012316451 0.0011997373 0.0027145614 -410.51079 0 Loop time of 1.04739 on 1 procs for 775 steps with 116 atoms 70.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.50999551 -410.510793408 -410.510793408 Force two-norm initial, final = 0.491674 3.34964e-05 Force max component initial, final = 0.316538 1.05298e-05 Final line search alpha, max atom move = 1 1.05298e-05 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91946 | 0.91946 | 0.91946 | 0.0 | 87.79 Neigh | 0.013458 | 0.013458 | 0.013458 | 0.0 | 1.28 Comm | 0.049093 | 0.049093 | 0.049093 | 0.0 | 4.69 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.00072813 | 0.00072813 | 0.00072813 | 0.0 | 0.07 Other | | 0.06448 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4284 ave 4284 max 4284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 858503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858503 -410.54196 -410.54196 -88.061245 360.29965 -320.60841 -303.87498 -410.54196 0 858600 -410.54258 -410.54258 8.9197698 3.4086501 12.017227 11.333432 -410.54258 0 858700 -410.54258 -410.54258 -0.84599273 -0.091027513 -1.775472 -0.67147871 -410.54258 0 858800 -410.54258 -410.54258 0.05513327 -0.025736315 0.42927494 -0.23813881 -410.54258 0 858900 -410.54258 -410.54258 0.0084538042 0.051637881 -0.032065661 0.0057891925 -410.54258 0 859000 -410.54258 -410.54258 -5.2676206e-06 -1.2906379e-05 2.5754766e-06 -5.4719598e-06 -410.54258 0 859100 -410.54258 -410.54258 -4.9062001e-08 -3.9584646e-08 -1.8416832e-07 7.6566968e-08 -410.54258 0 859113 -410.54258 -410.54258 2.712773e-07 2.8959201e-07 2.9743428e-07 2.2680561e-07 -410.54258 0 Loop time of 0.696985 on 1 procs for 610 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.54196032 -410.54258428 -410.54258428 Force two-norm initial, final = 0.496432 4.05959e-10 Force max component initial, final = 0.308118 2.54397e-10 Final line search alpha, max atom move = 1 2.54397e-10 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58706 | 0.58706 | 0.58706 | 0.0 | 84.23 Neigh | 0.013416 | 0.013416 | 0.013416 | 0.0 | 1.92 Comm | 0.017282 | 0.017282 | 0.017282 | 0.0 | 2.48 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00056887 | 0.00056887 | 0.00056887 | 0.0 | 0.08 Other | | 0.07855 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4285 ave 4285 max 4285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 859113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859113 -410.56734 -410.56734 -163.07299 329.77846 -375.70229 -443.29514 -410.56734 0 859200 -410.56814 -410.56814 34.419895 26.594588 31.967287 44.69781 -410.56814 0 859300 -410.56815 -410.56815 1.0911399 2.624943 1.3799223 -0.73144569 -410.56815 0 859400 -410.56815 -410.56815 0.97386462 1.2676349 1.090399 0.56356 -410.56815 0 859500 -410.56815 -410.56815 -0.71402275 -0.59498015 -0.49121911 -1.055869 -410.56815 0 859600 -410.56815 -410.56815 -0.040577271 0.042136724 -0.059074368 -0.10479417 -410.56815 0 859700 -410.56815 -410.56815 0.20467163 0.2000446 0.24927014 0.16470016 -410.56815 0 859753 -410.56815 -410.56815 0.042886506 0.0079106548 0.079517418 0.041231445 -410.56815 0 Loop time of 0.612139 on 1 procs for 640 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.567336403 -410.568153085 -410.568153085 Force two-norm initial, final = 0.578574 8.00564e-05 Force max component initial, final = 0.379068 6.80047e-05 Final line search alpha, max atom move = 1 6.80047e-05 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5239 | 0.5239 | 0.5239 | 0.0 | 85.59 Neigh | 0.015736 | 0.015736 | 0.015736 | 0.0 | 2.57 Comm | 0.017812 | 0.017812 | 0.017812 | 0.0 | 2.91 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00062108 | 0.00062108 | 0.00062108 | 0.0 | 0.10 Other | | 0.05396 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4279 ave 4279 max 4279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 859753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859753 -410.58111 -410.58111 -130.88709 335.79883 -399.62452 -328.83557 -410.58111 0 859800 -410.5816 -410.5816 41.95076 51.606586 38.913095 35.3326 -410.5816 0 859900 -410.58164 -410.58164 -5.2111751 -14.182466 1.8949617 -3.3460215 -410.58164 0 860000 -410.58165 -410.58165 -4.5698953 -7.3352504 -0.55150307 -5.8229324 -410.58165 0 860100 -410.58165 -410.58165 -0.19669483 -0.33186032 -0.19750643 -0.060717751 -410.58165 0 860200 -410.58165 -410.58165 -0.019775644 -0.079631023 0.022689546 -0.0023854563 -410.58165 0 860300 -410.58165 -410.58165 0.0013572477 0.0022380464 0.0021355216 -0.00030182493 -410.58165 0 860400 -410.58165 -410.58165 0.00020359001 0.00014000756 0.00045381439 1.6948085e-05 -410.58165 0 860500 -410.58165 -410.58165 1.9259963e-08 2.5440492e-08 -8.7720823e-08 1.2006022e-07 -410.58165 0 860549 -410.58165 -410.58165 -3.2203846e-08 -8.06304e-08 -1.4696109e-09 -1.4511529e-08 -410.58165 0 Loop time of 0.835144 on 1 procs for 796 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.581113539 -410.581648836 -410.581648836 Force two-norm initial, final = 0.531197 7.22692e-11 Force max component initial, final = 0.341685 6.891e-11 Final line search alpha, max atom move = 1 6.891e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72374 | 0.72374 | 0.72374 | 0.0 | 86.66 Neigh | 0.025453 | 0.025453 | 0.025453 | 0.0 | 3.05 Comm | 0.021956 | 0.021956 | 0.021956 | 0.0 | 2.63 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00073266 | 0.00073266 | 0.00073266 | 0.0 | 0.09 Other | | 0.06313 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4279 ave 4279 max 4279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 860549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860549 -410.57569 -410.57569 33.778014 390.49292 -383.23702 94.078141 -410.57569 0 860600 -410.57587 -410.57587 4.543994 -20.065271 18.347847 15.349406 -410.57587 0 860700 -410.57588 -410.57588 1.1345892 1.3256218 1.1633823 0.91476351 -410.57588 0 860800 -410.57588 -410.57588 2.1370558 2.6843594 3.0098385 0.71696953 -410.57588 0 860900 -410.57588 -410.57588 0.13809885 0.16793873 0.088514068 0.15784376 -410.57588 0 861000 -410.57588 -410.57588 -0.012656275 0.0016012167 -0.027442866 -0.012127175 -410.57588 0 861100 -410.57588 -410.57588 -5.8196054e-06 -7.131044e-06 -2.0848914e-06 -8.2428809e-06 -410.57588 0 861200 -410.57588 -410.57588 -1.8379448e-06 -2.3357461e-06 -1.4834421e-06 -1.6946462e-06 -410.57588 0 861300 -410.57588 -410.57588 1.2527339e-08 5.3252819e-08 -3.1295026e-09 -1.2541299e-08 -410.57588 0 861400 -410.57588 -410.57588 -6.6014771e-09 -6.1487616e-09 -6.2067626e-09 -7.4489072e-09 -410.57588 0 861500 -410.57588 -410.57588 4.6155856e-10 1.3991566e-10 3.1218168e-10 9.3257834e-10 -410.57588 0 861566 -410.57588 -410.57588 -3.7075209e-11 7.7912317e-10 -2.3154523e-10 -6.5880357e-10 -410.57588 0 Loop time of 1.08958 on 1 procs for 1017 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.575688791 -410.575877549 -410.575877549 Force two-norm initial, final = 0.475471 1.78063e-12 Force max component initial, final = 0.333846 6.65912e-13 Final line search alpha, max atom move = 1 6.65912e-13 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95529 | 0.95529 | 0.95529 | 0.0 | 87.68 Neigh | 0.014138 | 0.014138 | 0.014138 | 0.0 | 1.30 Comm | 0.028997 | 0.028997 | 0.028997 | 0.0 | 2.66 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.02 Modify | 0.00098372 | 0.00098372 | 0.00098372 | 0.0 | 0.09 Other | | 0.08991 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 26 Dangerous builds = 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 : 861566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861566 -410.54657 -410.54657 148.68383 367.23882 -352.48151 431.29418 -410.54657 0 861600 -410.54739 -410.54739 -53.400648 -12.992578 -75.717136 -71.49223 -410.54739 0 861700 -410.54747 -410.54747 -2.1268676 -2.5114342 -0.7644343 -3.1047343 -410.54747 0 861800 -410.54748 -410.54748 -2.0355722 -0.67075732 -2.8235143 -2.6124451 -410.54748 0 861900 -410.54748 -410.54748 -0.49273707 -0.043666295 -0.059228924 -1.375316 -410.54748 0 862000 -410.54748 -410.54748 0.15241345 1.1483524 -1.5785422 0.88743012 -410.54748 0 862100 -410.54748 -410.54748 0.011746697 0.012240163 0.011801487 0.01119844 -410.54748 0 862200 -410.54748 -410.54748 -0.00021806768 -2.7379137e-05 0.00015251517 -0.00077933908 -410.54748 0 862227 -410.54748 -410.54748 -1.8823395e-06 -4.8508392e-06 -7.6134767e-07 -3.4831459e-08 -410.54748 0 Loop time of 0.645887 on 1 procs for 661 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.546567351 -410.547476873 -410.547476873 Force two-norm initial, final = 0.57956 1.74511e-08 Force max component initial, final = 0.368742 4.14683e-09 Final line search alpha, max atom move = 1 4.14683e-09 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54572 | 0.54572 | 0.54572 | 0.0 | 84.49 Neigh | 0.022764 | 0.022764 | 0.022764 | 0.0 | 3.52 Comm | 0.019402 | 0.019402 | 0.019402 | 0.0 | 3.00 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00062442 | 0.00062442 | 0.00062442 | 0.0 | 0.10 Other | | 0.05725 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4277 ave 4277 max 4277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 48 Dangerous builds = 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 : 862227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862227 -410.49323 -410.49323 220.06967 285.22757 -312.46834 687.44977 -410.49323 0 862300 -410.49526 -410.49526 -4.8819948 4.4198927 -29.689101 10.623224 -410.49526 0 862400 -410.4953 -410.4953 0.77576843 3.3196701 3.662515 -4.6548799 -410.4953 0 862500 -410.4953 -410.4953 -1.6262995 -0.12785625 -2.4335544 -2.3174878 -410.4953 0 862600 -410.4953 -410.4953 -0.51966202 -0.75291518 -0.052103249 -0.75396762 -410.4953 0 862700 -410.4953 -410.4953 -0.001292486 0.04841215 -0.026856977 -0.025432631 -410.4953 0 862800 -410.4953 -410.4953 0.042058942 0.027984983 0.048861286 0.049330557 -410.4953 0 862900 -410.4953 -410.4953 -0.0070954933 -0.0025204693 -0.01849262 -0.00027339046 -410.4953 0 863000 -410.4953 -410.4953 1.7163471e-05 1.8417106e-05 1.8639705e-05 1.4433601e-05 -410.4953 0 863100 -410.4953 -410.4953 -1.5529174e-09 -1.843312e-08 -1.6577973e-08 3.0352341e-08 -410.4953 0 863200 -410.4953 -410.4953 3.0359574e-09 8.6008484e-09 -6.1848462e-10 1.1255085e-09 -410.4953 0 863265 -410.4953 -410.4953 5.0692644e-09 5.7186505e-09 1.6944791e-09 7.7946635e-09 -410.4953 0 Loop time of 1.3753 on 1 procs for 1038 steps with 116 atoms 73.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.493232061 -410.495301143 -410.495301143 Force two-norm initial, final = 0.71161 8.88468e-12 Force max component initial, final = 0.587816 6.66379e-12 Final line search alpha, max atom move = 1 6.66379e-12 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1854 | 1.1854 | 1.1854 | 0.0 | 86.19 Neigh | 0.035382 | 0.035382 | 0.035382 | 0.0 | 2.57 Comm | 0.046442 | 0.046442 | 0.046442 | 0.0 | 3.38 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00099516 | 0.00099516 | 0.00099516 | 0.0 | 0.07 Other | | 0.1069 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4276 ave 4276 max 4276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 863265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863265 -410.41619 -410.41619 243.14016 149.14783 -263.32047 843.59311 -410.41619 0 863300 -410.41967 -410.41967 -33.440132 -66.782843 8.2578823 -41.795434 -410.41967 0 863400 -410.41996 -410.41996 2.4517554 4.4720861 -0.13795502 3.0211352 -410.41996 0 863500 -410.41996 -410.41996 -0.69838395 -1.6287847 -0.80760931 0.34124212 -410.41996 0 863600 -410.41996 -410.41996 -2.3111594 -2.5971846 -1.1535632 -3.1827304 -410.41996 0 863700 -410.41996 -410.41996 -0.1299625 -0.69193789 -0.072138674 0.37418906 -410.41996 0 863800 -410.41996 -410.41996 -0.062625324 0.087298405 0.0018339371 -0.27700831 -410.41996 0 863900 -410.41996 -410.41996 0.36895568 0.33878395 0.54080184 0.22728126 -410.41996 0 864000 -410.41996 -410.41996 -9.3783362e-05 -0.0058577689 -0.0069115161 0.012487935 -410.41996 0 864100 -410.41996 -410.41996 5.1517183e-06 -6.5648417e-05 -0.00015854361 0.00023964718 -410.41996 0 864200 -410.41996 -410.41996 -2.3914944e-06 5.8162536e-07 -5.1929917e-06 -2.5631168e-06 -410.41996 0 864300 -410.41996 -410.41996 -8.877198e-09 2.1583234e-08 -5.2889335e-09 -4.2925895e-08 -410.41996 0 864345 -410.41996 -410.41996 6.547618e-09 1.0448449e-08 -5.4162142e-10 9.7360267e-09 -410.41996 0 Loop time of 1.41477 on 1 procs for 1080 steps with 116 atoms 74.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.416194495 -410.419963609 -410.419963609 Force two-norm initial, final = 0.803102 1.34818e-11 Force max component initial, final = 0.721443 8.93786e-12 Final line search alpha, max atom move = 1 8.93786e-12 Iterations, force evaluations = 1080 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2183 | 1.2183 | 1.2183 | 0.0 | 86.11 Neigh | 0.03419 | 0.03419 | 0.03419 | 0.0 | 2.42 Comm | 0.067202 | 0.067202 | 0.067202 | 0.0 | 4.75 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.02 Modify | 0.0010955 | 0.0010955 | 0.0010955 | 0.0 | 0.08 Other | | 0.09374 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4275 ave 4275 max 4275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 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 : 864345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864345 -410.32147 -410.32147 325.35879 52.906155 -188.48323 1111.6534 -410.32147 0 864400 -410.32734 -410.32734 -36.315455 -25.887733 -51.008338 -32.050292 -410.32734 0 864500 -410.32749 -410.32749 -2.4833974 -0.31046543 0.43386671 -7.5735934 -410.32749 0 864600 -410.32749 -410.32749 0.32740883 -0.11975978 -0.055663323 1.1576496 -410.32749 0 864700 -410.32749 -410.32749 -0.0022406392 0.02404445 0.023340292 -0.05410666 -410.32749 0 864800 -410.32749 -410.32749 -0.037532806 -0.044007011 -0.064981795 -0.0036096129 -410.32749 0 864900 -410.32749 -410.32749 0.0023343365 0.064783312 -0.027590588 -0.030189714 -410.32749 0 864919 -410.32749 -410.32749 -0.041478766 -0.046667445 -0.036676121 -0.041092733 -410.32749 0 Loop time of 0.869249 on 1 procs for 574 steps with 116 atoms 66.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.321467852 -410.327492794 -410.327492794 Force two-norm initial, final = 1.01118 6.86063e-05 Force max component initial, final = 0.950898 3.99373e-05 Final line search alpha, max atom move = 1 3.99373e-05 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69178 | 0.69178 | 0.69178 | 0.0 | 79.58 Neigh | 0.066944 | 0.066944 | 0.066944 | 0.0 | 7.70 Comm | 0.017665 | 0.017665 | 0.017665 | 0.0 | 2.03 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00058198 | 0.00058198 | 0.00058198 | 0.0 | 0.07 Other | | 0.09214 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4266 ave 4266 max 4266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 864919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864919 -410.21753 -410.21753 346.78433 -31.678681 -146.96189 1218.9936 -410.21753 0 865000 -410.22432 -410.22432 13.534651 -15.026734 -2.3904171 58.021106 -410.22432 0 865100 -410.22434 -410.22434 4.7634675 3.1484058 7.8145101 3.3274865 -410.22434 0 865200 -410.22434 -410.22434 -0.32584485 -1.047552 -0.55834651 0.62836392 -410.22434 0 865300 -410.22434 -410.22434 0.019972327 0.050609716 -0.046674863 0.055982129 -410.22434 0 865400 -410.22434 -410.22434 0.0033178008 0.0056670812 0.0026516565 0.0016346648 -410.22434 0 865500 -410.22434 -410.22434 1.8974832e-05 0.000201493 -2.3518095e-05 -0.00012105041 -410.22434 0 865600 -410.22434 -410.22434 4.8281553e-06 1.6611621e-05 1.8064653e-06 -3.9336201e-06 -410.22434 0 865700 -410.22434 -410.22434 -5.2680348e-09 -1.1265067e-08 -6.3403801e-09 1.8013427e-09 -410.22434 0 865769 -410.22434 -410.22434 -4.4733119e-09 -7.9679061e-09 -8.7342299e-09 3.2822002e-09 -410.22434 0 Loop time of 1.23222 on 1 procs for 850 steps with 116 atoms 74.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.217533316 -410.224339732 -410.224339732 Force two-norm initial, final = 1.10278 1.13427e-11 Force max component initial, final = 1.04303 7.47616e-12 Final line search alpha, max atom move = 1 7.47616e-12 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.074 | 1.074 | 1.074 | 0.0 | 87.16 Neigh | 0.029715 | 0.029715 | 0.029715 | 0.0 | 2.41 Comm | 0.02752 | 0.02752 | 0.02752 | 0.0 | 2.23 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.01 Modify | 0.00087619 | 0.00087619 | 0.00087619 | 0.0 | 0.07 Other | | 0.09997 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4265 ave 4265 max 4265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 66 Dangerous builds = 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 : 865769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865769 -410.10922 -410.10922 351.41335 -101.20187 -113.14253 1268.5845 -410.10922 0 865800 -410.11607 -410.11607 -268.45831 -334.9577 -193.97057 -276.44666 -410.11607 0 865900 -410.11648 -410.11648 -21.339925 -0.15026734 -31.601773 -32.267733 -410.11648 0 866000 -410.11649 -410.11649 -0.54207186 1.1762034 -3.1959185 0.3934995 -410.11649 0 866100 -410.11649 -410.11649 -1.0410856 -2.0129702 -1.4886188 0.3783321 -410.11649 0 866200 -410.11649 -410.11649 0.094745805 0.30083914 -0.061751603 0.045149878 -410.11649 0 866300 -410.11649 -410.11649 -0.00014516046 0.00062911915 -0.0010184579 -4.6142569e-05 -410.11649 0 866400 -410.11649 -410.11649 -6.9582497e-06 -7.7507011e-06 -7.4583778e-06 -5.6656702e-06 -410.11649 0 866500 -410.11649 -410.11649 -7.8673866e-09 1.8704832e-09 -6.342557e-09 -1.9130086e-08 -410.11649 0 866600 -410.11649 -410.11649 2.1473753e-09 2.2478039e-09 2.1087522e-09 2.0855698e-09 -410.11649 0 866638 -410.11649 -410.11649 1.2021233e-09 1.0913333e-09 6.0157263e-10 1.913464e-09 -410.11649 0 Loop time of 0.969246 on 1 procs for 869 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.109215798 -410.116489324 -410.116489324 Force two-norm initial, final = 1.14795 2.49609e-12 Force max component initial, final = 1.08577 1.63733e-12 Final line search alpha, max atom move = 1 1.63733e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79606 | 0.79606 | 0.79606 | 0.0 | 82.13 Neigh | 0.069806 | 0.069806 | 0.069806 | 0.0 | 7.20 Comm | 0.026246 | 0.026246 | 0.026246 | 0.0 | 2.71 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.00084925 | 0.00084925 | 0.00084925 | 0.0 | 0.09 Other | | 0.07609 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 82 Dangerous builds = 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 : 866638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866638 -410.00382 -410.00382 411.5876 -55.358752 -29.782271 1319.9038 -410.00382 0 866700 -410.01137 -410.01137 -111.92715 -109.68035 -72.558524 -153.54257 -410.01137 0 866800 -410.0115 -410.0115 -0.80136268 4.0298325 -3.8855343 -2.5483862 -410.0115 0 866900 -410.0115 -410.0115 -2.8003055 0.95308131 -2.3847193 -6.9692784 -410.0115 0 867000 -410.0115 -410.0115 -0.008519092 0.0035354311 -0.18208491 0.1529922 -410.0115 0 867100 -410.0115 -410.0115 0.013676794 0.063149552 -0.069374613 0.047255444 -410.0115 0 867200 -410.0115 -410.0115 0.00018141341 0.00050782417 0.0023415805 -0.0023051644 -410.0115 0 867300 -410.0115 -410.0115 -2.5838511e-05 -3.1753292e-05 -2.3451157e-05 -2.2311085e-05 -410.0115 0 867400 -410.0115 -410.0115 -1.4352305e-08 -1.7329945e-07 -2.4667989e-07 3.7692242e-07 -410.0115 0 867495 -410.0115 -410.0115 -6.6540158e-10 -2.2330764e-08 1.634934e-08 3.9852197e-09 -410.0115 0 Loop time of 0.908798 on 1 procs for 857 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.003819513 -410.011500143 -410.011500143 Force two-norm initial, final = 1.1865 2.49431e-11 Force max component initial, final = 1.13005 1.91292e-11 Final line search alpha, max atom move = 1 1.91292e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76696 | 0.76696 | 0.76696 | 0.0 | 84.39 Neigh | 0.043288 | 0.043288 | 0.043288 | 0.0 | 4.76 Comm | 0.025732 | 0.025732 | 0.025732 | 0.0 | 2.83 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.01 Modify | 0.00080061 | 0.00080061 | 0.00080061 | 0.0 | 0.09 Other | | 0.07189 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 96 Dangerous builds = 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 : 867495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867495 -409.90685 -409.90685 336.98767 -175.66845 -48.586729 1235.2182 -409.90685 0 867500 -409.9114 -409.9114 -498.60036 -308.50079 -442.41451 -744.88579 -409.9114 0 867600 -409.91338 -409.91338 -5.5746989 -18.276035 8.6699756 -7.1180374 -409.91338 0 867700 -409.9134 -409.9134 -2.1530431 -4.7906174 0.19169832 -1.8602103 -409.9134 0 867800 -409.9134 -409.9134 2.7651757 3.128801 5.2097184 -0.04299218 -409.9134 0 867900 -409.9134 -409.9134 0.11077023 0.17227632 0.084904294 0.075130077 -409.9134 0 868000 -409.9134 -409.9134 0.021846348 0.029284391 0.04527168 -0.0090170271 -409.9134 0 868100 -409.9134 -409.9134 0.0038742077 -0.0020955366 0.0011800377 0.012538122 -409.9134 0 868200 -409.9134 -409.9134 1.1464141e-09 -2.9690396e-06 1.3246018e-06 1.647877e-06 -409.9134 0 868263 -409.9134 -409.9134 -5.4046126e-10 6.5701924e-07 -6.5929007e-07 6.4944504e-10 -409.9134 0 Loop time of 1.14884 on 1 procs for 768 steps with 116 atoms 68.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.906845684 -409.913399188 -409.913399188 Force two-norm initial, final = 1.11893 8.56266e-10 Force max component initial, final = 1.05794 5.6484e-10 Final line search alpha, max atom move = 1 5.6484e-10 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96343 | 0.96343 | 0.96343 | 0.0 | 83.86 Neigh | 0.042373 | 0.042373 | 0.042373 | 0.0 | 3.69 Comm | 0.02428 | 0.02428 | 0.02428 | 0.0 | 2.11 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00074673 | 0.00074673 | 0.00074673 | 0.0 | 0.06 Other | | 0.1179 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4279 ave 4279 max 4279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 94 Dangerous builds = 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 : 868263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868263 -409.91347 -409.91347 -0.16789705 0.0074180916 0.26978526 -0.78089451 -409.91347 0 868300 -409.91347 -409.91347 -0.00096239941 -0.0020400129 0.00017665034 -0.0010238357 -409.91347 0 868400 -409.91347 -409.91347 -1.7571354e-05 -2.5060954e-05 -1.3940692e-05 -1.3712418e-05 -409.91347 0 868500 -409.91347 -409.91347 6.4405561e-09 3.710479e-08 3.2469207e-09 -2.1030042e-08 -409.91347 0 868600 -409.91347 -409.91347 1.5299443e-08 3.8566544e-09 2.3606352e-08 1.8435324e-08 -409.91347 0 868689 -409.91347 -409.91347 8.1378981e-10 2.2350011e-09 -1.1157188e-09 1.3220871e-09 -409.91347 0 Loop time of 0.441542 on 1 procs for 426 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.913474947 -409.91347495 -409.91347495 Force two-norm initial, final = 0.000738055 2.88815e-12 Force max component initial, final = 0.000669036 1.91485e-12 Final line search alpha, max atom move = 1 1.91485e-12 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38675 | 0.38675 | 0.38675 | 0.0 | 87.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012494 | 0.012494 | 0.012494 | 0.0 | 2.83 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 0.10 Other | | 0.04176 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4279 ave 4279 max 4279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 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 : 868689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868689 -409.81815 -409.81815 308.82657 -187.97102 -28.193305 1142.644 -409.81815 0 868700 -409.82274 -409.82274 -160.76223 -205.7902 -111.31988 -165.17662 -409.82274 0 868800 -409.82366 -409.82366 3.7791384 7.2009001 -2.6145182 6.7510334 -409.82366 0 868900 -409.82367 -409.82367 0.48288266 0.21240219 0.4548291 0.78141668 -409.82367 0 869000 -409.82367 -409.82367 0.49416367 0.75088952 -0.10332767 0.83492916 -409.82367 0 869100 -409.82367 -409.82367 1.229263 0.7306138 1.3234641 1.633711 -409.82367 0 869200 -409.82367 -409.82367 0.074570118 0.10430589 -0.0052876598 0.12469212 -409.82367 0 869300 -409.82367 -409.82367 0.02058028 -0.0037153571 0.032845218 0.03261098 -409.82367 0 869400 -409.82367 -409.82367 0.016141362 0.01587947 0.016475979 0.016068635 -409.82367 0 869500 -409.82367 -409.82367 -2.9752275e-08 4.9199509e-07 -2.9301567e-07 -2.8823625e-07 -409.82367 0 869600 -409.82367 -409.82367 -1.1540689e-08 -7.110801e-09 -1.5911457e-08 -1.1599808e-08 -409.82367 0 869669 -409.82367 -409.82367 1.2076911e-09 1.8152237e-09 3.0530901e-10 1.5025405e-09 -409.82367 0 Loop time of 1.2379 on 1 procs for 980 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.818151938 -409.823673983 -409.823673983 Force two-norm initial, final = 1.03688 2.45805e-12 Force max component initial, final = 0.978967 1.55598e-12 Final line search alpha, max atom move = 1 1.55598e-12 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0776 | 1.0776 | 1.0776 | 0.0 | 87.05 Neigh | 0.031884 | 0.031884 | 0.031884 | 0.0 | 2.58 Comm | 0.031236 | 0.031236 | 0.031236 | 0.0 | 2.52 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.02 Modify | 0.0010474 | 0.0010474 | 0.0010474 | 0.0 | 0.08 Other | | 0.0959 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4280 ave 4280 max 4280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 73 Dangerous builds = 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 : 869669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869669 -409.73997 -409.73997 276.14763 -178.1093 -11.614616 1018.1668 -409.73997 0 869700 -409.74403 -409.74403 -24.49764 57.515493 -81.125646 -49.882767 -409.74403 0 869800 -409.74433 -409.74433 0.22610651 1.1425345 -0.63783749 0.17362256 -409.74433 0 869900 -409.74433 -409.74433 0.06256152 0.0066696057 0.57138172 -0.39036677 -409.74433 0 870000 -409.74433 -409.74433 0.098754479 -0.11504944 0.13535587 0.27595701 -409.74433 0 870100 -409.74433 -409.74433 0.011518701 -0.010940757 0.069881323 -0.024384462 -409.74433 0 870103 -409.74433 -409.74433 -0.0005645867 0.0051690613 0.00091206651 -0.0077748879 -409.74433 0 Loop time of 0.522011 on 1 procs for 434 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.739974407 -409.744327702 -409.744327702 Force two-norm initial, final = 0.924598 2.46469e-05 Force max component initial, final = 0.872587 6.66235e-06 Final line search alpha, max atom move = 1 6.66235e-06 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4178 | 0.4178 | 0.4178 | 0.0 | 80.04 Neigh | 0.044569 | 0.044569 | 0.044569 | 0.0 | 8.54 Comm | 0.016132 | 0.016132 | 0.016132 | 0.0 | 3.09 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.02 Modify | 0.00048423 | 0.00048423 | 0.00048423 | 0.0 | 0.09 Other | | 0.04293 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4274 ave 4274 max 4274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 870103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870103 -409.67355 -409.67355 238.23579 -157.03092 -0.22255 871.96083 -409.67355 0 870200 -409.67672 -409.67672 -2.5828924 -3.4400529 -5.9779286 1.6693042 -409.67672 0 870300 -409.67673 -409.67673 -0.85694376 0.72579729 -1.430236 -1.8663926 -409.67673 0 870400 -409.67673 -409.67673 -0.31319771 -0.32656558 -2.0856846 1.472657 -409.67673 0 870500 -409.67673 -409.67673 0.030498831 -0.064432065 0.14375843 0.012170126 -409.67673 0 870580 -409.67673 -409.67673 -0.0096900464 -0.027618599 0.022566498 -0.024018038 -409.67673 0 Loop time of 0.532658 on 1 procs for 477 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.673550077 -409.676731298 -409.676731298 Force two-norm initial, final = 0.791983 3.85541e-05 Force max component initial, final = 0.747498 2.36854e-05 Final line search alpha, max atom move = 1 2.36854e-05 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42601 | 0.42601 | 0.42601 | 0.0 | 79.98 Neigh | 0.03134 | 0.03134 | 0.03134 | 0.0 | 5.88 Comm | 0.031769 | 0.031769 | 0.031769 | 0.0 | 5.96 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.02 Modify | 0.00044847 | 0.00044847 | 0.00044847 | 0.0 | 0.08 Other | | 0.043 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4275 ave 4275 max 4275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 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 : 870580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870580 -409.61945 -409.61945 195.51047 -129.59911 6.5341265 709.59638 -409.61945 0 870600 -409.62133 -409.62133 131.59378 158.51522 48.564247 187.70188 -409.62133 0 870700 -409.62156 -409.62156 -3.078024 4.9894067 -5.3036153 -8.9198633 -409.62156 0 870800 -409.62157 -409.62157 -0.67993825 -0.16880199 -1.7395828 -0.13143 -409.62157 0 870900 -409.62157 -409.62157 -0.48327927 -0.73745097 1.3901394 -2.1025262 -409.62157 0 871000 -409.62157 -409.62157 0.51465439 0.25290265 1.2776185 0.013442027 -409.62157 0 871100 -409.62157 -409.62157 0.12811318 0.16038704 0.15028859 0.073663904 -409.62157 0 871200 -409.62157 -409.62157 -0.084895192 -0.10775376 -0.074875595 -0.072056223 -409.62157 0 871300 -409.62157 -409.62157 -0.025018768 -0.023409627 -0.021914532 -0.029732144 -409.62157 0 871400 -409.62157 -409.62157 0.00114686 0.0012513518 0.0013105354 0.00087869301 -409.62157 0 871500 -409.62157 -409.62157 5.8156145e-07 -5.439804e-05 4.0836532e-05 1.5306192e-05 -409.62157 0 871600 -409.62157 -409.62157 -5.7563981e-07 -9.4414388e-07 4.3321585e-07 -1.2159914e-06 -409.62157 0 871700 -409.62157 -409.62157 -4.2701893e-08 -3.3707064e-08 -3.7907217e-08 -5.64914e-08 -409.62157 0 871778 -409.62157 -409.62157 3.4784501e-10 -2.7434941e-10 1.4095702e-10 1.1769274e-09 -409.62157 0 Loop time of 1.44653 on 1 procs for 1198 steps with 116 atoms 90.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.619450743 -409.621568549 -409.621568549 Force two-norm initial, final = 0.644554 2.84787e-12 Force max component initial, final = 0.608462 1.00911e-12 Final line search alpha, max atom move = 1 1.00911e-12 Iterations, force evaluations = 1198 2396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2374 | 1.2374 | 1.2374 | 0.0 | 85.54 Neigh | 0.036552 | 0.036552 | 0.036552 | 0.0 | 2.53 Comm | 0.038581 | 0.038581 | 0.038581 | 0.0 | 2.67 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.02 Modify | 0.0012276 | 0.0012276 | 0.0012276 | 0.0 | 0.08 Other | | 0.1325 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4284 ave 4284 max 4284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19515 ave 19515 max 19515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19515 Ave neighs/atom = 168.233 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 : 871778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871778 -409.57794 -409.57794 163.52348 -90.773435 33.133566 548.21032 -409.57794 0 871800 -409.57912 -409.57912 -16.581549 -4.62809 78.52511 -123.64167 -409.57912 0 871900 -409.57922 -409.57922 -1.1234543 -1.5324727 -0.69266439 -1.1452258 -409.57922 0 872000 -409.57922 -409.57922 -0.25909269 -0.30956101 -0.12353747 -0.3441796 -409.57922 0 872100 -409.57922 -409.57922 0.00075639477 0.0034754235 0.0012246299 -0.0024308691 -409.57922 0 872200 -409.57922 -409.57922 8.7044156e-09 1.5663051e-06 -6.7221246e-07 -8.6797944e-07 -409.57922 0 872300 -409.57922 -409.57922 -4.6169104e-09 1.5423693e-08 -1.4900563e-08 -1.437386e-08 -409.57922 0 872400 -409.57922 -409.57922 -5.1895502e-09 -7.6200183e-09 -4.596958e-09 -3.3516741e-09 -409.57922 0 872434 -409.57922 -409.57922 -8.1767348e-10 1.290253e-09 2.3013769e-10 -3.9734111e-09 -409.57922 0 Loop time of 0.807169 on 1 procs for 656 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.577942517 -409.579224303 -409.579224303 Force two-norm initial, final = 0.497303 3.83989e-12 Force max component initial, final = 0.470177 3.40771e-12 Final line search alpha, max atom move = 1 3.40771e-12 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69045 | 0.69045 | 0.69045 | 0.0 | 85.54 Neigh | 0.026537 | 0.026537 | 0.026537 | 0.0 | 3.29 Comm | 0.021943 | 0.021943 | 0.021943 | 0.0 | 2.72 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.09 Other | | 0.06738 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4285 ave 4285 max 4285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 872434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872434 -409.54976 -409.54976 146.47415 -38.810108 82.18563 396.04693 -409.54976 0 872500 -409.55043 -409.55043 -4.7108086 -2.6406816 1.2478334 -12.739578 -409.55043 0 872600 -409.55044 -409.55044 0.784959 0.31140558 1.5622705 0.48120094 -409.55044 0 872700 -409.55044 -409.55044 1.4253419 1.5197505 2.6662708 0.090004376 -409.55044 0 872800 -409.55044 -409.55044 0.079932608 1.9643953 -1.4273882 -0.29720928 -409.55044 0 872900 -409.55044 -409.55044 0.12969047 0.13158552 0.10204804 0.15543785 -409.55044 0 873000 -409.55044 -409.55044 0.087086101 0.14741655 0.038917583 0.074924173 -409.55044 0 873100 -409.55044 -409.55044 0.0062082273 0.012850167 0.0015097951 0.00426472 -409.55044 0 873200 -409.55044 -409.55044 -0.00032555334 2.9234894e-05 -0.00065990359 -0.00034599132 -409.55044 0 873300 -409.55044 -409.55044 -1.4599539e-07 -9.3259585e-07 -7.5976558e-07 1.2543753e-06 -409.55044 0 873391 -409.55044 -409.55044 -4.8942675e-09 -6.7999265e-09 -6.3241716e-09 -1.5587043e-09 -409.55044 0 Loop time of 1.09749 on 1 procs for 957 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.549763355 -409.550440145 -409.550440145 Force two-norm initial, final = 0.362841 8.483e-12 Force max component initial, final = 0.339734 5.83423e-12 Final line search alpha, max atom move = 1 5.83423e-12 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94753 | 0.94753 | 0.94753 | 0.0 | 86.34 Neigh | 0.02084 | 0.02084 | 0.02084 | 0.0 | 1.90 Comm | 0.029219 | 0.029219 | 0.029219 | 0.0 | 2.66 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00097156 | 0.00097156 | 0.00097156 | 0.0 | 0.09 Other | | 0.09875 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4286 ave 4286 max 4286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 46 Dangerous builds = 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 : 873391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873391 -409.53568 -409.53568 122.86208 81.716893 48.848886 238.02046 -409.53568 0 873400 -409.53587 -409.53587 78.083158 60.816316 -28.19243 201.62559 -409.53587 0 873500 -409.53594 -409.53594 -2.4229034 -3.2472821 -1.0403595 -2.9810686 -409.53594 0 873600 -409.53594 -409.53594 -0.50055355 -0.31732765 -1.1360856 -0.048247461 -409.53594 0 873700 -409.53594 -409.53594 -0.0035632316 0.0029561218 -0.021106949 0.0074611318 -409.53594 0 873730 -409.53594 -409.53594 -0.0062086675 0.031998262 0.025737315 -0.07636158 -409.53594 0 Loop time of 0.387049 on 1 procs for 339 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.535679798 -409.535939835 -409.535939835 Force two-norm initial, final = 0.228447 7.47391e-05 Force max component initial, final = 0.204208 6.55166e-05 Final line search alpha, max atom move = 1 6.55166e-05 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3251 | 0.3251 | 0.3251 | 0.0 | 83.99 Neigh | 0.017804 | 0.017804 | 0.017804 | 0.0 | 4.60 Comm | 0.011173 | 0.011173 | 0.011173 | 0.0 | 2.89 Output | 7.5579e-05 | 7.5579e-05 | 7.5579e-05 | 0.0 | 0.02 Modify | 0.00034881 | 0.00034881 | 0.00034881 | 0.0 | 0.09 Other | | 0.03255 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4294 ave 4294 max 4294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 873730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873730 -409.53501 -409.53501 3.5263983 -0.58039818 -1.9503126 13.109906 -409.53501 0 873800 -409.53503 -409.53503 -0.32765608 -0.69047342 -0.16250163 -0.12999318 -409.53503 0 873900 -409.53503 -409.53503 -0.35853939 -0.35065581 0.02140451 -0.74636687 -409.53503 0 874000 -409.53503 -409.53503 0.0037167111 0.13870566 -0.019508603 -0.10804693 -409.53503 0 874100 -409.53503 -409.53503 0.53089239 0.55165485 0.45846456 0.58255777 -409.53503 0 874200 -409.53503 -409.53503 -0.0029515245 -0.0032055514 -0.0028538797 -0.0027951423 -409.53503 0 874300 -409.53503 -409.53503 2.7583119e-06 2.432048e-05 -3.3286024e-05 1.724048e-05 -409.53503 0 874400 -409.53503 -409.53503 2.1182189e-06 3.6974401e-06 2.5887032e-06 6.8513529e-08 -409.53503 0 874500 -409.53503 -409.53503 8.1692587e-09 -3.9690263e-08 5.5081799e-08 9.1162399e-09 -409.53503 0 874600 -409.53503 -409.53503 -2.1633435e-09 -1.5748114e-09 -3.3819499e-09 -1.5332692e-09 -409.53503 0 874700 -409.53503 -409.53503 1.7267512e-09 -1.6166406e-09 -1.7644582e-09 8.5613524e-09 -409.53503 0 874792 -409.53503 -409.53503 3.9843652e-10 1.3916442e-09 1.8063966e-09 -2.0027312e-09 -409.53503 0 Loop time of 1.27688 on 1 procs for 1062 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.535014147 -409.535025403 -409.535025403 Force two-norm initial, final = 0.0171212 2.87899e-12 Force max component initial, final = 0.0112489 1.71843e-12 Final line search alpha, max atom move = 1 1.71843e-12 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1193 | 1.1193 | 1.1193 | 0.0 | 87.66 Neigh | 0.002722 | 0.002722 | 0.002722 | 0.0 | 0.21 Comm | 0.046545 | 0.046545 | 0.046545 | 0.0 | 3.65 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.0012212 | 0.0012212 | 0.0012212 | 0.0 | 0.10 Other | | 0.1069 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4285 ave 4285 max 4285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 874792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874792 -409.54707 -409.54707 -110.05537 -86.607139 -39.88404 -203.67494 -409.54707 0 874800 -409.54721 -409.54721 0.10104749 -9.7655516 23.569937 -13.501243 -409.54721 0 874900 -409.54726 -409.54726 -4.3339692 -4.4305237 -5.9585035 -2.6128805 -409.54726 0 875000 -409.54726 -409.54726 -4.0661306 -3.5609982 -4.5445292 -4.0928643 -409.54726 0 875100 -409.54727 -409.54727 -2.2631617 -1.8856025 -3.3411819 -1.5627009 -409.54727 0 875200 -409.54727 -409.54727 0.48679813 0.79168002 1.0522267 -0.38351236 -409.54727 0 875300 -409.54727 -409.54727 0.782946 0.75498607 0.4828308 1.1110211 -409.54727 0 875400 -409.54727 -409.54727 0.21583637 -0.073363454 0.3333737 0.38749887 -409.54727 0 875500 -409.54727 -409.54727 -3.5486658 -4.2161326 -7.1502947 0.72042982 -409.54727 0 875600 -409.54727 -409.54727 0.05624042 0.060013655 0.12148572 -0.012778112 -409.54727 0 875700 -409.54727 -409.54727 0.0018800972 0.0054423704 -0.004499921 0.0046978422 -409.54727 0 875797 -409.54727 -409.54727 0.000332406 -0.00060392164 -0.00031395236 0.001915092 -409.54727 0 Loop time of 1.28432 on 1 procs for 1005 steps with 116 atoms 81.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.547065447 -409.547269424 -409.547269424 Force two-norm initial, final = 0.200274 2.14097e-06 Force max component initial, final = 0.174763 1.64317e-06 Final line search alpha, max atom move = 1 1.64317e-06 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1326 | 1.1326 | 1.1326 | 0.0 | 88.18 Neigh | 0.01689 | 0.01689 | 0.01689 | 0.0 | 1.32 Comm | 0.030824 | 0.030824 | 0.030824 | 0.0 | 2.40 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.00097466 | 0.00097466 | 0.00097466 | 0.0 | 0.08 Other | | 0.1029 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4284 ave 4284 max 4284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 30 Dangerous builds = 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 : 875797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875797 -409.5734 -409.5734 -130.65067 40.830285 -78.152752 -354.62956 -409.5734 0 875800 -409.57348 -409.57348 142.91669 -98.401174 191.4694 335.68185 -409.57348 0 875900 -409.57397 -409.57397 11.319906 20.63652 6.5065583 6.8166411 -409.57397 0 876000 -409.57397 -409.57397 -0.21545993 0.23787127 -0.45676047 -0.42749058 -409.57397 0 876084 -409.57397 -409.57397 0.024098746 0.020984027 0.019538128 0.031774084 -409.57397 0 Loop time of 0.340794 on 1 procs for 287 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.573396232 -409.573969749 -409.573969749 Force two-norm initial, final = 0.326085 4.53542e-05 Force max component initial, final = 0.304256 2.72605e-05 Final line search alpha, max atom move = 1 2.72605e-05 Iterations, force evaluations = 287 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.296 | 0.296 | 0.296 | 0.0 | 86.86 Neigh | 0.014886 | 0.014886 | 0.014886 | 0.0 | 4.37 Comm | 0.0079436 | 0.0079436 | 0.0079436 | 0.0 | 2.33 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.07 Other | | 0.02165 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4283 ave 4283 max 4283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 32 Dangerous builds = 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 : 876084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876084 -409.6131 -409.6131 -159.47933 79.189369 -51.913734 -505.71363 -409.6131 0 876100 -409.61407 -409.61407 -115.19793 -200.9631 -66.355728 -78.274974 -409.61407 0 876200 -409.61424 -409.61424 -0.54743761 -1.2094582 -1.3143711 0.88151648 -409.61424 0 876300 -409.61424 -409.61424 0.5427481 0.20072685 1.2924837 0.13503381 -409.61424 0 876400 -409.61424 -409.61424 0.02239 0.34261279 -0.32792265 0.052479862 -409.61424 0 876500 -409.61424 -409.61424 -0.00027639655 0.00027914868 0.00011153524 -0.0012198736 -409.61424 0 876600 -409.61424 -409.61424 9.4889132e-05 0.00024642409 0.00010483898 -6.6595672e-05 -409.61424 0 876602 -409.61424 -409.61424 -3.8734627e-07 -2.5043255e-06 1.302229e-06 4.0057708e-08 -409.61424 0 Loop time of 0.514548 on 1 procs for 518 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.613096032 -409.614243822 -409.614243822 Force two-norm initial, final = 0.459414 1.245e-08 Force max component initial, final = 0.433818 2.38701e-09 Final line search alpha, max atom move = 1 2.38701e-09 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43519 | 0.43519 | 0.43519 | 0.0 | 84.58 Neigh | 0.019385 | 0.019385 | 0.019385 | 0.0 | 3.77 Comm | 0.0155 | 0.0155 | 0.0155 | 0.0 | 3.01 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00054502 | 0.00054502 | 0.00054502 | 0.0 | 0.11 Other | | 0.04381 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4289 ave 4289 max 4289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19546 ave 19546 max 19546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19546 Ave neighs/atom = 168.5 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 876602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876602 -409.66546 -409.66546 -178.83473 118.97197 -12.345831 -643.13032 -409.66546 0 876700 -409.66732 -409.66732 -25.460043 -2.5079292 -44.942222 -28.929978 -409.66732 0 876800 -409.66735 -409.66735 2.40687 3.6168848 0.081359523 3.5223656 -409.66735 0 876900 -409.66735 -409.66735 0.035040073 -0.23934819 -0.26316992 0.60763833 -409.66735 0 877000 -409.66735 -409.66735 0.037959919 -0.022765301 0.0067259511 0.12991911 -409.66735 0 877100 -409.66735 -409.66735 0.003603171 0.004986712 0.0016220109 0.0042007902 -409.66735 0 877200 -409.66735 -409.66735 1.4944532e-05 2.0676847e-07 0.00011790146 -7.3274627e-05 -409.66735 0 877300 -409.66735 -409.66735 1.2379237e-06 1.5384504e-06 6.8727491e-07 1.4880459e-06 -409.66735 0 877390 -409.66735 -409.66735 3.124307e-10 -2.3604813e-10 2.4633906e-09 -1.2900504e-09 -409.66735 0 Loop time of 1.05874 on 1 procs for 788 steps with 116 atoms 76.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.665461428 -409.667346135 -409.667346135 Force two-norm initial, final = 0.584325 4.86371e-12 Force max component initial, final = 0.551601 2.11244e-12 Final line search alpha, max atom move = 1 2.11244e-12 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8618 | 0.8618 | 0.8618 | 0.0 | 81.40 Neigh | 0.070018 | 0.070018 | 0.070018 | 0.0 | 6.61 Comm | 0.024793 | 0.024793 | 0.024793 | 0.0 | 2.34 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00073719 | 0.00073719 | 0.00073719 | 0.0 | 0.07 Other | | 0.1013 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4280 ave 4280 max 4280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 86 Dangerous builds = 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 : 877390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877390 -409.73 -409.73 -217.07423 141.66505 -7.6362607 -785.25149 -409.73 0 877400 -409.73226 -409.73226 -123.8911 -363.0119 207.10885 -215.77025 -409.73226 0 877500 -409.73286 -409.73286 -3.4846175 -6.8301304 -3.0507098 -0.57301248 -409.73286 0 877600 -409.73286 -409.73286 -0.10744371 -2.4501525 1.0112299 1.1165914 -409.73286 0 877700 -409.73286 -409.73286 0.024791257 -0.25136933 -0.058937754 0.38468086 -409.73286 0 877800 -409.73286 -409.73286 0.15486653 0.16198855 0.10749578 0.19511524 -409.73286 0 877900 -409.73286 -409.73286 4.8397724e-05 -0.00055815938 0.00035902133 0.00034433122 -409.73286 0 877943 -409.73286 -409.73286 1.0495443e-06 2.2646196e-05 -5.0861353e-06 -1.4411428e-05 -409.73286 0 Loop time of 0.634236 on 1 procs for 553 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.730004399 -409.732859992 -409.732859992 Force two-norm initial, final = 0.713055 3.76574e-08 Force max component initial, final = 0.673358 1.94119e-08 Final line search alpha, max atom move = 1 1.94119e-08 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53752 | 0.53752 | 0.53752 | 0.0 | 84.75 Neigh | 0.030038 | 0.030038 | 0.030038 | 0.0 | 4.74 Comm | 0.017229 | 0.017229 | 0.017229 | 0.0 | 2.72 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00053406 | 0.00053406 | 0.00053406 | 0.0 | 0.08 Other | | 0.04878 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4279 ave 4279 max 4279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 64 Dangerous builds = 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 : 877943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877943 -409.80622 -409.80622 -250.94131 157.91764 0.58323586 -911.32481 -409.80622 0 878000 -409.81002 -409.81002 3.4962304 20.237489 -23.073172 13.324374 -409.81002 0 878100 -409.81013 -409.81013 0.58914944 0.58147292 0.72804582 0.45792957 -409.81013 0 878200 -409.81013 -409.81013 0.0085618655 0.036737864 0.096157459 -0.10720973 -409.81013 0 878217 -409.81013 -409.81013 0.063627434 0.14480066 0.065230993 -0.019149357 -409.81013 0 Loop time of 0.284894 on 1 procs for 274 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.806219021 -409.810132803 -409.810132803 Force two-norm initial, final = 0.826963 0.000147258 Force max component initial, final = 0.781275 0.000124082 Final line search alpha, max atom move = 1 0.000124082 Iterations, force evaluations = 274 548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22989 | 0.22989 | 0.22989 | 0.0 | 80.69 Neigh | 0.022539 | 0.022539 | 0.022539 | 0.0 | 7.91 Comm | 0.0089269 | 0.0089269 | 0.0089269 | 0.0 | 3.13 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.02 Modify | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.09 Other | | 0.02322 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 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 : 878217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878217 -409.89369 -409.89369 -325.17205 137.16746 15.050231 -1127.7338 -409.89369 0 878300 -409.89921 -409.89921 10.156628 18.86967 -15.662118 27.262332 -409.89921 0 878400 -409.89928 -409.89928 4.4555827 6.7792643 -0.07941643 6.6669001 -409.89928 0 878500 -409.89928 -409.89928 -0.071044752 -0.24517245 -0.12468074 0.15671893 -409.89928 0 878600 -409.89928 -409.89928 -0.44625035 0.27466944 -0.53443151 -1.078989 -409.89928 0 878700 -409.89928 -409.89928 -0.0013590738 0.013197207 -0.039763312 0.022488883 -409.89928 0 878800 -409.89928 -409.89928 -7.957273e-05 0.00031845281 -0.00017420883 -0.00038296217 -409.89928 0 878900 -409.89928 -409.89928 6.4129596e-07 6.7524599e-07 3.5856381e-07 8.9007809e-07 -409.89928 0 878923 -409.89928 -409.89928 -2.6203116e-07 -2.7313367e-07 -2.6598864e-07 -2.4697118e-07 -409.89928 0 Loop time of 1.01632 on 1 procs for 706 steps with 116 atoms 70.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.893688411 -409.899284541 -409.899284541 Force two-norm initial, final = 1.01118 4.04398e-10 Force max component initial, final = 0.966532 2.33966e-10 Final line search alpha, max atom move = 1 2.33966e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86928 | 0.86928 | 0.86928 | 0.0 | 85.53 Neigh | 0.03665 | 0.03665 | 0.03665 | 0.0 | 3.61 Comm | 0.02142 | 0.02142 | 0.02142 | 0.0 | 2.11 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.0006609 | 0.0006609 | 0.0006609 | 0.0 | 0.07 Other | | 0.08817 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4285 ave 4285 max 4285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 86 Dangerous builds = 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 : 878923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878923 -409.99236 -409.99236 -343.27559 138.61303 35.474134 -1203.9139 -409.99236 0 879000 -409.99886 -409.99886 52.386245 119.57533 -18.343157 55.926561 -409.99886 0 879100 -409.9989 -409.9989 1.1037362 0.87979671 0.5885525 1.8428595 -409.9989 0 879200 -409.99891 -409.99891 0.36265417 0.27922504 0.37335114 0.43538635 -409.99891 0 879300 -409.99891 -409.99891 -7.2097333e-05 -0.020153969 0.017289783 0.0026478941 -409.99891 0 879400 -409.99891 -409.99891 0.00073907776 -0.0012956046 -0.00055961932 0.0040724572 -409.99891 0 879500 -409.99891 -409.99891 2.0426355e-06 4.0739761e-06 -1.4899188e-06 3.5438494e-06 -409.99891 0 879600 -409.99891 -409.99891 6.239792e-07 5.7854892e-07 4.5894914e-07 8.3443953e-07 -409.99891 0 879684 -409.99891 -409.99891 -5.4749614e-09 -3.1896399e-09 -8.4439446e-09 -4.7912998e-09 -409.99891 0 Loop time of 1.08437 on 1 procs for 761 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.992361549 -409.998905974 -409.998905974 Force two-norm initial, final = 1.08038 9.71894e-12 Force max component initial, final = 1.03146 7.23196e-12 Final line search alpha, max atom move = 1 7.23196e-12 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93181 | 0.93181 | 0.93181 | 0.0 | 85.93 Neigh | 0.040185 | 0.040185 | 0.040185 | 0.0 | 3.71 Comm | 0.037359 | 0.037359 | 0.037359 | 0.0 | 3.45 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00081253 | 0.00081253 | 0.00081253 | 0.0 | 0.07 Other | | 0.07405 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 879684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879684 -410.0988 -410.0988 -389.57974 37.376293 9.9564546 -1216.072 -410.0988 0 879700 -410.10521 -410.10521 -0.81527747 24.921162 51.466025 -78.83302 -410.10521 0 879800 -410.10602 -410.10602 -2.7271988 -6.6161858 9.5746547 -11.140065 -410.10602 0 879900 -410.10603 -410.10603 -0.1856276 -0.045375771 -2.2630969 1.7515899 -410.10603 0 880000 -410.10603 -410.10603 -1.0054284 -0.89215315 -0.085642149 -2.0384899 -410.10603 0 880100 -410.10603 -410.10603 0.38943838 0.25313112 0.56255834 0.35262568 -410.10603 0 880200 -410.10603 -410.10603 0.0090578552 0.0098796644 0.0097136659 0.0075802354 -410.10603 0 880300 -410.10603 -410.10603 -0.00072899952 -0.001824801 7.5593725e-05 -0.00043779127 -410.10603 0 880400 -410.10603 -410.10603 2.3303193e-05 6.7797085e-05 1.0860309e-05 -8.7478137e-06 -410.10603 0 880500 -410.10603 -410.10603 -6.4062092e-09 -4.2319878e-09 -6.585072e-09 -8.4015678e-09 -410.10603 0 880587 -410.10603 -410.10603 6.2301635e-09 1.0581393e-08 5.9498406e-09 2.159257e-09 -410.10603 0 Loop time of 1.22763 on 1 procs for 903 steps with 116 atoms 79.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.098804913 -410.10603425 -410.10603425 Force two-norm initial, final = 1.09002 1.07069e-11 Force max component initial, final = 1.04151 9.05742e-12 Final line search alpha, max atom move = 1 9.05742e-12 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0473 | 1.0473 | 1.0473 | 0.0 | 85.31 Neigh | 0.048704 | 0.048704 | 0.048704 | 0.0 | 3.97 Comm | 0.028851 | 0.028851 | 0.028851 | 0.0 | 2.35 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.00090575 | 0.00090575 | 0.00090575 | 0.0 | 0.07 Other | | 0.1016 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 880587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880587 -410.21038 -410.21038 -315.81539 87.627549 72.866652 -1107.9404 -410.21038 0 880600 -410.21619 -410.21619 -191.06343 -40.838334 -8.0496387 -524.30231 -410.21619 0 880700 -410.21735 -410.21735 -36.560581 -34.341624 -12.628796 -62.711323 -410.21735 0 880800 -410.21736 -410.21736 -2.5704294 0.05875381 -3.6784622 -4.0915799 -410.21736 0 880900 -410.21737 -410.21737 -0.65536609 -1.1747389 -0.48195108 -0.30940825 -410.21737 0 881000 -410.21737 -410.21737 0.38557773 0.080601033 0.51935709 0.55677507 -410.21737 0 881100 -410.21737 -410.21737 -0.030257414 0.085848167 0.11943605 -0.29605646 -410.21737 0 881182 -410.21737 -410.21737 -0.0085946007 -0.049304945 0.014135603 0.0093855401 -410.21737 0 Loop time of 0.706941 on 1 procs for 595 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.210381639 -410.217365551 -410.217365551 Force two-norm initial, final = 1.00365 7.57406e-05 Force max component initial, final = 0.948545 4.21887e-05 Final line search alpha, max atom move = 1 4.21887e-05 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57022 | 0.57022 | 0.57022 | 0.0 | 80.66 Neigh | 0.057156 | 0.057156 | 0.057156 | 0.0 | 8.09 Comm | 0.020752 | 0.020752 | 0.020752 | 0.0 | 2.94 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00063515 | 0.00063515 | 0.00063515 | 0.0 | 0.09 Other | | 0.05805 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4266 ave 4266 max 4266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 79 Dangerous builds = 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 : 881182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881182 -410.31936 -410.31936 -276.88383 67.189705 134.12972 -1031.9709 -410.31936 0 881200 -410.32461 -410.32461 -18.931396 29.896547 -84.319015 -2.3717213 -410.32461 0 881300 -410.32535 -410.32535 -0.67326057 0.1511565 -0.32535438 -1.8455838 -410.32535 0 881400 -410.32535 -410.32535 0.8191815 -0.25701664 0.58147729 2.1330839 -410.32535 0 881500 -410.32535 -410.32535 0.020032335 0.00084380854 -0.31180404 0.37105724 -410.32535 0 881600 -410.32535 -410.32535 0.13639767 0.60416331 -0.56994588 0.37497558 -410.32535 0 881700 -410.32535 -410.32535 0.0012879624 0.0064960802 -0.00076221417 -0.0018699789 -410.32535 0 881800 -410.32535 -410.32535 8.712642e-05 4.4316085e-05 9.6366322e-05 0.00012069685 -410.32535 0 881900 -410.32535 -410.32535 3.6736499e-08 1.7435248e-07 -1.0914148e-06 1.0272718e-06 -410.32535 0 882000 -410.32535 -410.32535 7.2286032e-09 -8.086916e-09 1.4847444e-08 1.4925282e-08 -410.32535 0 882068 -410.32535 -410.32535 -3.174739e-09 3.4737209e-09 -3.6087586e-09 -9.3891794e-09 -410.32535 0 Loop time of 1.26994 on 1 procs for 886 steps with 116 atoms 76.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.319358403 -410.325348668 -410.325348668 Force two-norm initial, final = 0.941082 9.81079e-12 Force max component initial, final = 0.883211 8.03783e-12 Final line search alpha, max atom move = 1 8.03783e-12 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1158 | 1.1158 | 1.1158 | 0.0 | 87.86 Neigh | 0.037814 | 0.037814 | 0.037814 | 0.0 | 2.98 Comm | 0.028967 | 0.028967 | 0.028967 | 0.0 | 2.28 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.02 Modify | 0.0009172 | 0.0009172 | 0.0009172 | 0.0 | 0.07 Other | | 0.08626 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4275 ave 4275 max 4275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 882068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882068 -410.41858 -410.41858 -233.80907 0.74995769 186.47513 -888.6523 -410.41858 0 882100 -410.42324 -410.42324 -14.696267 -13.074795 -10.971754 -20.042252 -410.42324 0 882200 -410.4235 -410.4235 -0.14784665 -0.38562598 -0.032404059 -0.025509918 -410.4235 0 882300 -410.4235 -410.4235 -0.92149882 -1.4085198 0.56425501 -1.9202316 -410.4235 0 882400 -410.4235 -410.4235 -0.98602172 -0.70224681 -1.2533873 -1.002431 -410.4235 0 882500 -410.4235 -410.4235 0.016046816 -0.18373417 0.35667979 -0.12480516 -410.4235 0 882600 -410.4235 -410.4235 0.027575326 0.021042359 0.019265589 0.042418031 -410.4235 0 882700 -410.4235 -410.4235 -0.001072214 -0.00062000398 -0.00098487703 -0.0016117611 -410.4235 0 882800 -410.4235 -410.4235 6.3750939e-05 6.6694184e-05 6.0762399e-05 6.3796235e-05 -410.4235 0 882895 -410.4235 -410.4235 4.6920746e-08 6.7961826e-08 4.5080173e-08 2.7720241e-08 -410.4235 0 Loop time of 0.938541 on 1 procs for 827 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 = -410.418575334 -410.423498243 -410.423498243 Force two-norm initial, final = 0.82151 8.40023e-11 Force max component initial, final = 0.760351 5.81284e-11 Final line search alpha, max atom move = 1 5.81284e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79831 | 0.79831 | 0.79831 | 0.0 | 85.06 Neigh | 0.030406 | 0.030406 | 0.030406 | 0.0 | 3.24 Comm | 0.026774 | 0.026774 | 0.026774 | 0.0 | 2.85 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00084257 | 0.00084257 | 0.00084257 | 0.0 | 0.09 Other | | 0.08206 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4276 ave 4276 max 4276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 882895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882895 -410.50172 -410.50172 -188.2541 -88.894905 242.15892 -718.02632 -410.50172 0 882900 -410.50397 -410.50397 128.52544 457.87669 230.83886 -303.13924 -410.50397 0 883000 -410.50488 -410.50488 1.8115273 -15.348474 23.881181 -3.098125 -410.50488 0 883100 -410.50489 -410.50489 0.68442872 1.0381581 0.30651271 0.70861534 -410.50489 0 883200 -410.50489 -410.50489 -0.043161176 -0.10291849 -0.048966919 0.022401885 -410.50489 0 883300 -410.50489 -410.50489 0.00020426577 0.00021727267 0.00023846351 0.00015706114 -410.50489 0 883350 -410.50489 -410.50489 -1.3093487e-06 -6.2018499e-06 5.4016785e-06 -3.1278746e-06 -410.50489 0 Loop time of 0.836027 on 1 procs for 455 steps with 116 atoms 57.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.501724813 -410.504892757 -410.504892757 Force two-norm initial, final = 0.688749 1.58839e-08 Force max component initial, final = 0.614212 5.30417e-09 Final line search alpha, max atom move = 1 5.30417e-09 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62928 | 0.62928 | 0.62928 | 0.0 | 75.27 Neigh | 0.069665 | 0.069665 | 0.069665 | 0.0 | 8.33 Comm | 0.037563 | 0.037563 | 0.037563 | 0.0 | 4.49 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 0.06 Other | | 0.09896 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4277 ave 4277 max 4277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 85 Dangerous builds = 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 : 883350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883350 -410.56208 -410.56208 -171.5645 -219.93423 297.34261 -592.1019 -410.56208 0 883400 -410.56391 -410.56391 -45.738669 -86.585713 -27.478495 -23.1518 -410.56391 0 883500 -410.56399 -410.56399 -16.023531 -5.5276894 -43.203251 0.66034626 -410.56399 0 883600 -410.564 -410.564 -0.28757769 -0.26278134 -0.32013697 -0.27981476 -410.564 0 883700 -410.564 -410.564 -0.017530907 0.0081214161 -0.056616983 -0.0040971543 -410.564 0 883720 -410.564 -410.564 -0.00021290326 0.0013022342 -0.0023485919 0.00040764793 -410.564 0 Loop time of 0.391179 on 1 procs for 370 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 = -410.562080897 -410.563999067 -410.563999067 Force two-norm initial, final = 0.6195 8.86124e-06 Force max component initial, final = 0.506415 2.00789e-06 Final line search alpha, max atom move = 1 2.00789e-06 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32235 | 0.32235 | 0.32235 | 0.0 | 82.40 Neigh | 0.023788 | 0.023788 | 0.023788 | 0.0 | 6.08 Comm | 0.011874 | 0.011874 | 0.011874 | 0.0 | 3.04 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.03 Modify | 0.00033593 | 0.00033593 | 0.00033593 | 0.0 | 0.09 Other | | 0.03271 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19562 ave 19562 max 19562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19562 Ave neighs/atom = 168.638 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 883720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883720 -410.59702 -410.59702 -99.988774 -303.1909 343.46612 -340.24154 -410.59702 0 883800 -410.59772 -410.59772 -49.008344 -29.540723 -48.30424 -69.18007 -410.59772 0 883900 -410.59773 -410.59773 -0.57814102 -0.14503399 -0.72776465 -0.86162444 -410.59773 0 884000 -410.59773 -410.59773 0.0063444862 -0.07816252 -0.014969686 0.11216566 -410.59773 0 884055 -410.59773 -410.59773 0.025395146 0.023839094 0.014065579 0.038280766 -410.59773 0 Loop time of 0.380151 on 1 procs for 335 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.59701573 -410.597727757 -410.597727757 Force two-norm initial, final = 0.497644 4.26303e-05 Force max component initial, final = 0.293721 3.27399e-05 Final line search alpha, max atom move = 1 3.27399e-05 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31093 | 0.31093 | 0.31093 | 0.0 | 81.79 Neigh | 0.027479 | 0.027479 | 0.027479 | 0.0 | 7.23 Comm | 0.01123 | 0.01123 | 0.01123 | 0.0 | 2.95 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.00034165 | 0.00034165 | 0.00034165 | 0.0 | 0.09 Other | | 0.03012 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4279 ave 4279 max 4279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 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 : 884055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884055 -410.60668 -410.60668 -26.108775 -364.88099 376.03133 -89.476667 -410.60668 0 884100 -410.60684 -410.60684 10.052709 3.4630164 15.563376 11.131735 -410.60684 0 884200 -410.60685 -410.60685 -0.49478698 0.92286608 -0.061837455 -2.3453896 -410.60685 0 884300 -410.60685 -410.60685 -0.049782744 0.037472393 -0.1168567 -0.069963922 -410.60685 0 884400 -410.60685 -410.60685 -1.599033e-05 -1.4071388e-05 -2.6038984e-05 -7.8606186e-06 -410.60685 0 884500 -410.60685 -410.60685 -5.1785256e-08 -3.9522773e-08 -5.4455391e-08 -6.1377604e-08 -410.60685 0 884600 -410.60685 -410.60685 -5.8278919e-09 -8.854834e-09 -5.1970192e-09 -3.4318225e-09 -410.60685 0 884700 -410.60685 -410.60685 -3.5294217e-09 4.9499366e-09 -3.7928396e-09 -1.1745362e-08 -410.60685 0 884716 -410.60685 -410.60685 1.2524376e-09 1.9580094e-09 2.9114219e-09 -1.1121185e-09 -410.60685 0 Loop time of 0.718343 on 1 procs for 661 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.60668066 -410.606847103 -410.606847103 Force two-norm initial, final = 0.455627 3.56981e-12 Force max component initial, final = 0.321546 2.4887e-12 Final line search alpha, max atom move = 1 2.4887e-12 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5961 | 0.5961 | 0.5961 | 0.0 | 82.98 Neigh | 0.023393 | 0.023393 | 0.023393 | 0.0 | 3.26 Comm | 0.018311 | 0.018311 | 0.018311 | 0.0 | 2.55 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00066566 | 0.00066566 | 0.00066566 | 0.0 | 0.09 Other | | 0.07975 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 20 Dangerous builds = 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 : 884716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884716 -410.59506 -410.59506 34.877146 -398.92863 386.60854 116.95153 -410.59506 0 884800 -410.59526 -410.59526 1.8087512 1.6255491 2.0714197 1.7292848 -410.59526 0 884900 -410.59526 -410.59526 -0.29062593 -0.46888293 -0.70783363 0.30483876 -410.59526 0 885000 -410.59526 -410.59526 0.0063706622 -0.040736904 -0.01112955 0.070978441 -410.59526 0 885100 -410.59526 -410.59526 0.00095359326 0.021443968 0.0023024309 -0.020885619 -410.59526 0 885200 -410.59526 -410.59526 -0.00018799312 -0.00033531836 -0.00058192453 0.00035326352 -410.59526 0 885300 -410.59526 -410.59526 1.560731e-07 -1.5153526e-06 2.6669021e-06 -6.8333019e-07 -410.59526 0 885400 -410.59526 -410.59526 3.3572833e-07 3.0210601e-07 1.9352396e-07 5.1155503e-07 -410.59526 0 885500 -410.59526 -410.59526 -1.9843949e-10 -1.3974934e-09 1.5224487e-09 -7.2027381e-10 -410.59526 0 885600 -410.59526 -410.59526 1.3818558e-10 9.7501065e-10 -3.3644844e-09 2.8040305e-09 -410.59526 0 885611 -410.59526 -410.59526 -9.3929e-11 2.148189e-10 2.6192439e-10 -7.5853028e-10 -410.59526 0 Loop time of 1.01612 on 1 procs for 895 steps with 116 atoms 84.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.595061434 -410.595256423 -410.595256423 Force two-norm initial, final = 0.486783 1.60962e-12 Force max component initial, final = 0.341119 6.48586e-13 Final line search alpha, max atom move = 1 6.48586e-13 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88051 | 0.88051 | 0.88051 | 0.0 | 86.65 Neigh | 0.019745 | 0.019745 | 0.019745 | 0.0 | 1.94 Comm | 0.023956 | 0.023956 | 0.023956 | 0.0 | 2.36 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.00082684 | 0.00082684 | 0.00082684 | 0.0 | 0.08 Other | | 0.09089 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4284 ave 4284 max 4284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 16 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 : 885611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885611 -410.56847 -410.56847 79.923761 -402.49579 374.68344 267.58364 -410.56847 0 885700 -410.56893 -410.56893 -1.6708344 -1.7585675 -1.1766741 -2.0772615 -410.56893 0 885800 -410.56894 -410.56894 0.7654502 0.77935496 0.042556075 1.4744396 -410.56894 0 885900 -410.56894 -410.56894 0.67673513 0.1171552 1.0200073 0.89304293 -410.56894 0 886000 -410.56894 -410.56894 0.045872099 0.11287589 0.028522275 -0.0037818619 -410.56894 0 886100 -410.56894 -410.56894 0.0012224067 -0.0016628632 0.0029927262 0.0023373572 -410.56894 0 886200 -410.56894 -410.56894 -8.8421445e-05 -7.2995002e-05 -0.00029772821 0.00010545888 -410.56894 0 886300 -410.56894 -410.56894 9.6088332e-08 -6.0397396e-07 2.1097074e-06 -1.2174684e-06 -410.56894 0 886400 -410.56894 -410.56894 -3.183892e-09 -2.5249223e-09 4.2182025e-09 -1.1244956e-08 -410.56894 0 886447 -410.56894 -410.56894 7.062181e-09 6.4321349e-09 6.1779219e-09 8.5764862e-09 -410.56894 0 Loop time of 1.06399 on 1 procs for 836 steps with 116 atoms 81.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.568466482 -410.568936851 -410.568936851 Force two-norm initial, final = 0.528365 1.08725e-11 Force max component initial, final = 0.344177 7.33324e-12 Final line search alpha, max atom move = 1 7.33324e-12 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91601 | 0.91601 | 0.91601 | 0.0 | 86.09 Neigh | 0.012516 | 0.012516 | 0.012516 | 0.0 | 1.18 Comm | 0.042248 | 0.042248 | 0.042248 | 0.0 | 3.97 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.00084233 | 0.00084233 | 0.00084233 | 0.0 | 0.08 Other | | 0.0922 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4283 ave 4283 max 4283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19566 ave 19566 max 19566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19566 Ave neighs/atom = 168.672 Neighbor list builds = 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 : 886447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886447 -410.53364 -410.53364 107.03977 -376.25097 344.22945 353.14084 -410.53364 0 886500 -410.53434 -410.53434 -14.066869 -12.946824 -18.306723 -10.947061 -410.53434 0 886600 -410.53435 -410.53435 -3.6991965 -5.4509025 -4.050862 -1.5958248 -410.53435 0 886700 -410.53435 -410.53435 -1.8156246 -2.1237894 -3.3967733 0.07368871 -410.53435 0 886800 -410.53435 -410.53435 2.8864555 1.3582659 12.476116 -5.1750151 -410.53435 0 886900 -410.53435 -410.53435 0.010773046 0.040846161 0.024085611 -0.032612634 -410.53435 0 887000 -410.53435 -410.53435 6.373382e-06 -3.1685363e-05 0.00029396949 -0.00024316399 -410.53435 0 887100 -410.53435 -410.53435 -2.4327653e-06 -5.4442643e-06 -2.0116089e-07 -1.6528709e-06 -410.53435 0 887156 -410.53435 -410.53435 -2.1057935e-07 4.9039653e-08 -5.7145732e-07 -1.0932037e-07 -410.53435 0 Loop time of 0.737031 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 = -410.533643355 -410.534348049 -410.534348049 Force two-norm initial, final = 0.539536 5.17405e-10 Force max component initial, final = 0.321754 4.88615e-10 Final line search alpha, max atom move = 1 4.88615e-10 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63818 | 0.63818 | 0.63818 | 0.0 | 86.59 Neigh | 0.0092204 | 0.0092204 | 0.0092204 | 0.0 | 1.25 Comm | 0.020786 | 0.020786 | 0.020786 | 0.0 | 2.82 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.02 Modify | 0.00072074 | 0.00072074 | 0.00072074 | 0.0 | 0.10 Other | | 0.06798 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 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 : 887156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887156 -410.49666 -410.49666 116.50439 -329.13563 299.7286 378.92019 -410.49666 0 887200 -410.49738 -410.49738 -2.8125155 -5.845119 1.4777432 -4.0701706 -410.49738 0 887300 -410.49742 -410.49742 -0.62445196 -1.2934893 -0.13517871 -0.44468791 -410.49742 0 887400 -410.49742 -410.49742 0.096216906 0.15714096 0.39153765 -0.26002789 -410.49742 0 887500 -410.49742 -410.49742 -0.40912593 -0.20750851 -0.38345191 -0.63641737 -410.49742 0 887600 -410.49742 -410.49742 -0.0027443173 -0.0063147802 0.0028849472 -0.0048031191 -410.49742 0 887685 -410.49742 -410.49742 0.0035589444 0.0013973162 0.0064091183 0.0028703988 -410.49742 0 Loop time of 0.667678 on 1 procs for 529 steps with 116 atoms 83.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.496656834 -410.497417012 -410.497417012 Force two-norm initial, final = 0.510788 6.14889e-06 Force max component initial, final = 0.324062 5.48076e-06 Final line search alpha, max atom move = 1 5.48076e-06 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53198 | 0.53198 | 0.53198 | 0.0 | 79.68 Neigh | 0.019874 | 0.019874 | 0.019874 | 0.0 | 2.98 Comm | 0.032822 | 0.032822 | 0.032822 | 0.0 | 4.92 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00056553 | 0.00056553 | 0.00056553 | 0.0 | 0.08 Other | | 0.08234 | | | 12.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 36 Dangerous builds = 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 : 887685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887685 -410.46234 -410.46234 109.57213 -265.09105 241.80456 352.00289 -410.46234 0 887700 -410.4629 -410.4629 -43.062852 50.620741 -73.38406 -106.42524 -410.4629 0 887800 -410.46297 -410.46297 -2.4048822 -3.0195272 2.1716323 -6.3667518 -410.46297 0 887900 -410.46297 -410.46297 0.055437951 -0.052596914 0.02916344 0.18974733 -410.46297 0 888000 -410.46297 -410.46297 0.0049421386 -0.010438711 -0.046456371 0.071721498 -410.46297 0 888100 -410.46297 -410.46297 0.0031964856 0.0036774968 0.0022168276 0.0036951324 -410.46297 0 888200 -410.46297 -410.46297 -4.4048346e-07 -4.5471275e-07 -4.8777553e-07 -3.789621e-07 -410.46297 0 888243 -410.46297 -410.46297 -6.4813331e-09 -8.6003259e-09 2.0098307e-09 -1.2853504e-08 -410.46297 0 Loop time of 0.676995 on 1 procs for 558 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.462337943 -410.462967178 -410.462967178 Force two-norm initial, final = 0.440557 5.93697e-11 Force max component initial, final = 0.301067 1.42559e-11 Final line search alpha, max atom move = 1 1.42559e-11 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57482 | 0.57482 | 0.57482 | 0.0 | 84.91 Neigh | 0.016155 | 0.016155 | 0.016155 | 0.0 | 2.39 Comm | 0.017814 | 0.017814 | 0.017814 | 0.0 | 2.63 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00059843 | 0.00059843 | 0.00059843 | 0.0 | 0.09 Other | | 0.06745 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4280 ave 4280 max 4280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 888243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888243 -410.43413 -410.43413 90.370389 -192.31599 178.63125 284.79591 -410.43413 0 888300 -410.43453 -410.43453 3.0721555 9.1851246 2.0740441 -2.0427022 -410.43453 0 888400 -410.43453 -410.43453 -0.62125964 -0.83756087 -0.23319971 -0.79301833 -410.43453 0 888500 -410.43453 -410.43453 0.27294318 0.2879889 0.16874703 0.36209362 -410.43453 0 888600 -410.43453 -410.43453 0.0021642573 -0.028809116 0.0064083331 0.028893555 -410.43453 0 888700 -410.43453 -410.43453 -0.00042059095 5.9342712e-05 -0.00064720204 -0.00067391353 -410.43453 0 888711 -410.43453 -410.43453 3.0269115e-07 5.1981625e-05 4.6889716e-06 -5.5762523e-05 -410.43453 0 Loop time of 0.690257 on 1 procs for 468 steps with 116 atoms 69.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.434128324 -410.434534048 -410.434534048 Force two-norm initial, final = 0.340212 1.28779e-07 Force max component initial, final = 0.243605 4.76943e-08 Final line search alpha, max atom move = 1 4.76943e-08 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57169 | 0.57169 | 0.57169 | 0.0 | 82.82 Neigh | 0.037312 | 0.037312 | 0.037312 | 0.0 | 5.41 Comm | 0.014529 | 0.014529 | 0.014529 | 0.0 | 2.10 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.01 Modify | 0.00050426 | 0.00050426 | 0.00050426 | 0.0 | 0.07 Other | | 0.06613 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4279 ave 4279 max 4279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 42 Dangerous builds = 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 : 888711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888711 -410.41593 -410.41593 147.94698 74.712327 129.04151 240.08709 -410.41593 0 888800 -410.4162 -410.4162 -0.75864852 -0.069291063 -0.32452733 -1.8821272 -410.4162 0 888900 -410.41621 -410.41621 1.0662089 2.8108063 1.7268457 -1.3390251 -410.41621 0 889000 -410.41621 -410.41621 0.74743696 1.2358183 0.90473582 0.10175675 -410.41621 0 889100 -410.41621 -410.41621 0.019149126 0.061301149 -0.010875812 0.0070220407 -410.41621 0 889200 -410.41621 -410.41621 -0.0011332297 -0.0088496836 0.017016213 -0.011566218 -410.41621 0 889300 -410.41621 -410.41621 -2.5512295e-05 0.00015864433 -0.00063599745 0.00040081623 -410.41621 0 889400 -410.41621 -410.41621 -1.0163449e-06 7.2128271e-06 -1.6178974e-07 -1.0100072e-05 -410.41621 0 889500 -410.41621 -410.41621 -6.6112671e-08 -7.1413362e-08 -9.7476346e-08 -2.9448305e-08 -410.41621 0 889581 -410.41621 -410.41621 3.4664077e-09 5.5874132e-09 1.0558154e-08 -5.7463442e-09 -410.41621 0 Loop time of 0.953951 on 1 procs for 870 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.415929785 -410.416206918 -410.416206918 Force two-norm initial, final = 0.250194 1.46299e-11 Force max component initial, final = 0.205377 9.03279e-12 Final line search alpha, max atom move = 1 9.03279e-12 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83887 | 0.83887 | 0.83887 | 0.0 | 87.94 Neigh | 0.015649 | 0.015649 | 0.015649 | 0.0 | 1.64 Comm | 0.024131 | 0.024131 | 0.024131 | 0.0 | 2.53 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.00078773 | 0.00078773 | 0.00078773 | 0.0 | 0.08 Other | | 0.07435 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4286 ave 4286 max 4286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 40 Dangerous builds = 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 : 889581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889581 -410.40882 -410.40882 23.722685 -49.398392 41.304494 79.261952 -410.40882 0 889600 -410.40885 -410.40885 8.438929 14.456582 -1.6398913 12.500096 -410.40885 0 889700 -410.40885 -410.40885 -0.057533185 -0.044856728 -0.27672726 0.14898444 -410.40885 0 889800 -410.40885 -410.40885 -0.01283647 0.19269375 -0.12955833 -0.10164483 -410.40885 0 889900 -410.40885 -410.40885 -0.0099769844 -0.016328603 -0.0086466479 -0.0049557026 -410.40885 0 890000 -410.40885 -410.40885 1.0666542e-07 1.1930924e-07 9.0549358e-08 1.1013767e-07 -410.40885 0 890100 -410.40885 -410.40885 -4.6582206e-08 1.3764915e-07 5.8605006e-08 -3.3600077e-07 -410.40885 0 890200 -410.40885 -410.40885 -3.2107136e-10 1.1711603e-09 -2.7128142e-09 5.7843981e-10 -410.40885 0 890218 -410.40885 -410.40885 2.630505e-09 8.772991e-10 3.2036844e-09 3.8105314e-09 -410.40885 0 Loop time of 0.601264 on 1 procs for 637 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.408822892 -410.4088534 -410.4088534 Force two-norm initial, final = 0.0896829 4.61856e-12 Force max component initial, final = 0.0678105 3.25994e-12 Final line search alpha, max atom move = 1 3.25994e-12 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52262 | 0.52262 | 0.52262 | 0.0 | 86.92 Neigh | 0.0081172 | 0.0081172 | 0.0081172 | 0.0 | 1.35 Comm | 0.017132 | 0.017132 | 0.017132 | 0.0 | 2.85 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00057316 | 0.00057316 | 0.00057316 | 0.0 | 0.10 Other | | 0.05269 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 890218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890218 -410.41099 -410.41099 -3.4334402 36.533575 -23.119995 -23.713901 -410.41099 0 890300 -410.411 -410.411 -0.31908667 -0.20929274 -0.92950579 0.18153852 -410.411 0 890400 -410.411 -410.411 -0.29205245 -0.23680973 -0.51660422 -0.12274339 -410.411 0 890500 -410.411 -410.411 -0.12456145 -0.36733222 -0.054720739 0.048368607 -410.411 0 890600 -410.411 -410.411 0.01288209 -0.29357444 0.27500876 0.057211948 -410.411 0 890700 -410.411 -410.411 -7.1139479e-05 0.002225116 -0.0015213392 -0.00091719521 -410.411 0 890800 -410.411 -410.411 -2.3662069e-05 1.2233053e-05 -5.5375326e-05 -2.7843932e-05 -410.411 0 890900 -410.411 -410.411 -2.5454115e-06 -5.4155369e-06 -6.1758127e-07 -1.6031164e-06 -410.411 0 891000 -410.411 -410.411 -1.1935238e-08 -1.0130269e-08 -1.3709189e-08 -1.1966257e-08 -410.411 0 891100 -410.411 -410.411 3.0570726e-09 6.3146736e-09 2.7083436e-09 1.4820046e-10 -410.411 0 891137 -410.411 -410.411 9.9529986e-10 1.3259592e-09 2.5732822e-09 -9.1334183e-10 -410.411 0 Loop time of 0.883586 on 1 procs for 919 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 = -410.410986046 -410.410997059 -410.410997059 Force two-norm initial, final = 0.0445044 4.04274e-12 Force max component initial, final = 0.0312559 2.20157e-12 Final line search alpha, max atom move = 1 2.20157e-12 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77958 | 0.77958 | 0.77958 | 0.0 | 88.23 Neigh | 0.001574 | 0.001574 | 0.001574 | 0.0 | 0.18 Comm | 0.023823 | 0.023823 | 0.023823 | 0.0 | 2.70 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00086355 | 0.00086355 | 0.00086355 | 0.0 | 0.10 Other | | 0.07758 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4279 ave 4279 max 4279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 4 Dangerous builds = 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 : 891137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891137 -410.4235 -410.4235 -125.60911 -57.052468 -116.66941 -203.10545 -410.4235 0 891200 -410.42374 -410.42374 -1.0218936 -7.3171131 -5.4849949 9.7364271 -410.42374 0 891300 -410.42375 -410.42375 -1.9024276 -1.2207978 -3.5837068 -0.90277825 -410.42375 0 891400 -410.42375 -410.42375 0.0042036045 0.096371934 -0.17070045 0.086939325 -410.42375 0 891500 -410.42375 -410.42375 0.00065181541 0.0030914925 -0.010382439 0.0092463926 -410.42375 0 891600 -410.42375 -410.42375 0.00026405945 -0.00079736268 -0.00099115842 0.0025806994 -410.42375 0 891700 -410.42375 -410.42375 2.6590384e-06 -8.3567664e-06 -2.3450257e-05 3.9784139e-05 -410.42375 0 891800 -410.42375 -410.42375 6.2788312e-08 4.131155e-07 4.3308024e-10 -2.2518364e-07 -410.42375 0 891870 -410.42375 -410.42375 4.8099127e-09 -6.2756261e-09 -3.8768595e-09 2.4582223e-08 -410.42375 0 Loop time of 0.747362 on 1 procs for 733 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.423496138 -410.423748282 -410.423748282 Force two-norm initial, final = 0.214012 4.47459e-11 Force max component initial, final = 0.173764 2.10306e-11 Final line search alpha, max atom move = 1 2.10306e-11 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64326 | 0.64326 | 0.64326 | 0.0 | 86.07 Neigh | 0.0095909 | 0.0095909 | 0.0095909 | 0.0 | 1.28 Comm | 0.019373 | 0.019373 | 0.019373 | 0.0 | 2.59 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00070953 | 0.00070953 | 0.00070953 | 0.0 | 0.09 Other | | 0.07428 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4280 ave 4280 max 4280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 891870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891870 -410.447 -410.447 -110.22257 151.77584 -183.56501 -298.87852 -410.447 0 891900 -410.44742 -410.44742 27.552676 43.344803 2.9432726 36.369951 -410.44742 0 892000 -410.44745 -410.44745 0.56718327 -0.16711372 -0.60617284 2.4748364 -410.44745 0 892100 -410.44745 -410.44745 -0.38585116 -1.3104015 1.7209283 -1.5680803 -410.44745 0 892200 -410.44745 -410.44745 -0.4245078 -0.47408006 -0.13200512 -0.66743822 -410.44745 0 892300 -410.44745 -410.44745 0.026854173 -0.027971375 0.12264593 -0.014112033 -410.44745 0 892400 -410.44745 -410.44745 0.0017559908 -0.0089891096 0.013607795 0.00064928653 -410.44745 0 892500 -410.44745 -410.44745 0.00012580454 -0.00011857951 0.00072157521 -0.00022558206 -410.44745 0 892600 -410.44745 -410.44745 -1.0822053e-05 -9.7625517e-06 -1.0798635e-05 -1.1904972e-05 -410.44745 0 892700 -410.44745 -410.44745 -9.6553948e-08 1.1240158e-07 -5.4098362e-07 1.389202e-07 -410.44745 0 892773 -410.44745 -410.44745 -4.5584124e-09 -2.3110653e-09 4.4025868e-09 -1.5766759e-08 -410.44745 0 Loop time of 1.19115 on 1 procs for 903 steps with 116 atoms 72.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.447001985 -410.4474493 -410.4474493 Force two-norm initial, final = 0.335445 1.48778e-11 Force max component initial, final = 0.255673 1.34884e-11 Final line search alpha, max atom move = 1 1.34884e-11 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0484 | 1.0484 | 1.0484 | 0.0 | 88.02 Neigh | 0.028284 | 0.028284 | 0.028284 | 0.0 | 2.37 Comm | 0.025087 | 0.025087 | 0.025087 | 0.0 | 2.11 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.02 Modify | 0.00088573 | 0.00088573 | 0.00088573 | 0.0 | 0.07 Other | | 0.08829 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 26 Dangerous builds = 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 : 892773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892773 -410.47715 -410.47715 -109.06544 247.70987 -234.85849 -340.04771 -410.47715 0 892800 -410.47775 -410.47775 -3.7093687 -1.9323211 -0.41792425 -8.7778607 -410.47775 0 892900 -410.47782 -410.47782 0.76252503 0.45445392 1.065199 0.76792214 -410.47782 0 893000 -410.47782 -410.47782 -0.31487776 -0.061811943 -0.82133207 -0.061489263 -410.47782 0 893044 -410.47782 -410.47782 -0.11687552 -0.091400425 -0.1759069 -0.08331923 -410.47782 0 Loop time of 0.531034 on 1 procs for 271 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.477151961 -410.477816861 -410.477816861 Force two-norm initial, final = 0.422179 0.00018499 Force max component initial, final = 0.290861 0.000150465 Final line search alpha, max atom move = 1 0.000150465 Iterations, force evaluations = 271 542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42491 | 0.42491 | 0.42491 | 0.0 | 80.02 Neigh | 0.028715 | 0.028715 | 0.028715 | 0.0 | 5.41 Comm | 0.024215 | 0.024215 | 0.024215 | 0.0 | 4.56 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.01 Modify | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.05 Other | | 0.0529 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4283 ave 4283 max 4283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 30 Dangerous builds = 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 : 893044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893044 -410.51055 -410.51055 -118.25203 309.7576 -292.20668 -372.307 -410.51055 0 893100 -410.51132 -410.51132 -14.15894 -7.7536095 -6.9547548 -27.768457 -410.51132 0 893200 -410.51136 -410.51136 -0.61723295 -1.9853731 0.48801474 -0.35434046 -410.51136 0 893300 -410.51136 -410.51136 -0.3780936 -0.78877284 0.016442772 -0.36195074 -410.51136 0 893400 -410.51136 -410.51136 -0.0037629582 0.031608552 0.032822148 -0.075719575 -410.51136 0 893500 -410.51136 -410.51136 -0.013006988 -0.0028324777 -0.028953916 -0.0072345702 -410.51136 0 893600 -410.51136 -410.51136 -0.00081564574 -0.0012099766 -0.00090078819 -0.00033617244 -410.51136 0 893700 -410.51136 -410.51136 -1.4134689e-06 3.4591843e-06 -5.1391317e-06 -2.5604593e-06 -410.51136 0 893800 -410.51136 -410.51136 -4.7346932e-06 -3.4278696e-06 -4.3908718e-06 -6.3853383e-06 -410.51136 0 893860 -410.51136 -410.51136 -2.3954761e-09 -4.8102441e-09 2.0517091e-09 -4.4278934e-09 -410.51136 0 Loop time of 1.18929 on 1 procs for 816 steps with 116 atoms 71.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.510552822 -410.511357749 -410.511357749 Force two-norm initial, final = 0.494304 7.40669e-12 Force max component initial, final = 0.318419 4.11243e-12 Final line search alpha, max atom move = 1 4.11243e-12 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0153 | 1.0153 | 1.0153 | 0.0 | 85.37 Neigh | 0.039478 | 0.039478 | 0.039478 | 0.0 | 3.32 Comm | 0.025295 | 0.025295 | 0.025295 | 0.0 | 2.13 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00086093 | 0.00086093 | 0.00086093 | 0.0 | 0.07 Other | | 0.1081 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4284 ave 4284 max 4284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 48 Dangerous builds = 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 : 893860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893860 -410.54244 -410.54244 -87.278762 361.69388 -321.41845 -302.11172 -410.54244 0 893900 -410.54304 -410.54304 13.121204 25.503154 -1.8732585 15.733718 -410.54304 0 894000 -410.54306 -410.54306 0.2096663 0.46541945 -0.069856634 0.23343608 -410.54306 0 894100 -410.54306 -410.54306 0.0084744375 0.0076690385 0.015376638 0.0023776358 -410.54306 0 894200 -410.54306 -410.54306 -0.00068555091 -0.0007078027 -0.00031734011 -0.0010315099 -410.54306 0 894300 -410.54306 -410.54306 -3.9692164e-07 3.5105075e-08 -9.3884643e-07 -2.8702357e-07 -410.54306 0 894398 -410.54306 -410.54306 7.2070855e-09 9.9806962e-09 7.455278e-09 4.1852823e-09 -410.54306 0 Loop time of 0.564223 on 1 procs for 538 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.542439599 -410.543060898 -410.543060898 Force two-norm initial, final = 0.496706 1.1377e-11 Force max component initial, final = 0.309309 8.53194e-12 Final line search alpha, max atom move = 1 8.53194e-12 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47669 | 0.47669 | 0.47669 | 0.0 | 84.49 Neigh | 0.022682 | 0.022682 | 0.022682 | 0.0 | 4.02 Comm | 0.015815 | 0.015815 | 0.015815 | 0.0 | 2.80 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.0004952 | 0.0004952 | 0.0004952 | 0.0 | 0.09 Other | | 0.04846 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 894398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894398 -410.56764 -410.56764 -160.84764 331.64565 -376.36209 -437.82647 -410.56764 0 894400 -410.56778 -410.56778 -39.90969 -51.908381 -71.962577 4.1418875 -410.56778 0 894500 -410.56844 -410.56844 -3.3145613 -2.7147624 -8.1701939 0.94127233 -410.56844 0 894600 -410.56845 -410.56845 0.080211422 -0.28429579 -0.45013429 0.97506435 -410.56845 0 894700 -410.56845 -410.56845 0.42854386 0.11345588 0.50505184 0.66712386 -410.56845 0 894800 -410.56845 -410.56845 0.36073062 0.38618828 0.39818502 0.29781856 -410.56845 0 894900 -410.56845 -410.56845 0.14840212 0.15042091 0.27040972 0.024375722 -410.56845 0 895000 -410.56845 -410.56845 0.004884246 0.039719958 0.02298089 -0.04804811 -410.56845 0 895100 -410.56845 -410.56845 -0.035127555 -0.019512774 -0.018522532 -0.067347359 -410.56845 0 895200 -410.56845 -410.56845 0.0025920514 0.0029096273 0.0026863506 0.0021801763 -410.56845 0 895300 -410.56845 -410.56845 1.4316738e-06 2.4515307e-06 3.9355675e-07 1.4499339e-06 -410.56845 0 895400 -410.56845 -410.56845 4.6777594e-10 -7.8731829e-10 6.9717704e-10 1.4934691e-09 -410.56845 0 895449 -410.56845 -410.56845 3.0897471e-09 4.2272087e-09 1.6157296e-09 3.426303e-09 -410.56845 0 Loop time of 1.12725 on 1 procs for 1051 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.567643869 -410.568447823 -410.568447823 Force two-norm initial, final = 0.576498 6.73924e-12 Force max component initial, final = 0.374391 3.6131e-12 Final line search alpha, max atom move = 1 3.6131e-12 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96931 | 0.96931 | 0.96931 | 0.0 | 85.99 Neigh | 0.020097 | 0.020097 | 0.020097 | 0.0 | 1.78 Comm | 0.030322 | 0.030322 | 0.030322 | 0.0 | 2.69 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.02 Modify | 0.0010023 | 0.0010023 | 0.0010023 | 0.0 | 0.09 Other | | 0.1063 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4287 ave 4287 max 4287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 895449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895449 -410.58109 -410.58109 -130.39179 335.18568 -399.94862 -326.41243 -410.58109 0 895500 -410.58157 -410.58157 -3.6849806 -6.0502668 -15.566268 10.561593 -410.58157 0 895600 -410.58161 -410.58161 -1.6364107 -4.3279534 -1.8955825 1.314304 -410.58161 0 895700 -410.58161 -410.58161 -0.17459252 -0.12385303 -0.1029952 -0.29692932 -410.58161 0 895800 -410.58161 -410.58161 -0.18148286 -0.17173385 -0.21230672 -0.16040801 -410.58161 0 895900 -410.58161 -410.58161 -0.14034405 -0.20236101 -0.096963443 -0.12170771 -410.58161 0 896000 -410.58161 -410.58161 -0.016041253 -0.010387906 0.074740626 -0.11247648 -410.58161 0 896091 -410.58161 -410.58161 0.00017016916 -0.0010206574 -0.00046876247 0.0019999273 -410.58161 0 Loop time of 0.965937 on 1 procs for 642 steps with 116 atoms 62.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.581085497 -410.581613984 -410.581613984 Force two-norm initial, final = 0.529928 4.81287e-06 Force max component initial, final = 0.341962 1.71008e-06 Final line search alpha, max atom move = 1 1.71008e-06 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80312 | 0.80312 | 0.80312 | 0.0 | 83.14 Neigh | 0.051488 | 0.051488 | 0.051488 | 0.0 | 5.33 Comm | 0.018254 | 0.018254 | 0.018254 | 0.0 | 1.89 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00055385 | 0.00055385 | 0.00055385 | 0.0 | 0.06 Other | | 0.09241 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4279 ave 4279 max 4279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 896091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896091 -410.57517 -410.57517 38.750405 391.67165 -381.95776 106.53733 -410.57517 0 896100 -410.57532 -410.57532 -2.2106775 28.456812 -9.3058123 -25.783033 -410.57532 0 896200 -410.57536 -410.57536 -3.0667669 -6.2566215 -0.86960491 -2.0740742 -410.57536 0 896300 -410.57537 -410.57537 -1.9849569 -1.3240727 -2.8123031 -1.8184951 -410.57537 0 896400 -410.57537 -410.57537 -1.7082372 -3.9543326 0.50010962 -1.6704887 -410.57537 0 896500 -410.57537 -410.57537 -0.51793926 -0.29756898 0.85445753 -2.1107063 -410.57537 0 896600 -410.57537 -410.57537 0.029656011 -0.03121055 0.030346289 0.089832296 -410.57537 0 896700 -410.57537 -410.57537 0.014426245 0.039366325 0.049693043 -0.045780633 -410.57537 0 896800 -410.57537 -410.57537 9.6563814e-05 0.00010251825 0.00011667186 7.0501331e-05 -410.57537 0 896900 -410.57537 -410.57537 1.7464355e-08 9.0882701e-07 3.6674944e-07 -1.2231834e-06 -410.57537 0 897000 -410.57537 -410.57537 -4.0408355e-08 -4.1660647e-08 -4.6518958e-08 -3.3045459e-08 -410.57537 0 897100 -410.57537 -410.57537 -7.4489142e-09 -7.8732345e-09 -5.0117668e-09 -9.4617414e-09 -410.57537 0 897122 -410.57537 -410.57537 3.6970665e-10 -4.5731361e-11 1.4312887e-10 1.0117224e-09 -410.57537 0 Loop time of 1.03202 on 1 procs for 1031 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.575166188 -410.575370083 -410.575370083 Force two-norm initial, final = 0.477469 2.85691e-12 Force max component initial, final = 0.334854 8.64933e-13 Final line search alpha, max atom move = 1 8.64933e-13 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90558 | 0.90558 | 0.90558 | 0.0 | 87.75 Neigh | 0.0061271 | 0.0061271 | 0.0061271 | 0.0 | 0.59 Comm | 0.027954 | 0.027954 | 0.027954 | 0.0 | 2.71 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.02 Modify | 0.0009582 | 0.0009582 | 0.0009582 | 0.0 | 0.09 Other | | 0.09119 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 16 Dangerous builds = 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 : 897122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897122 -410.54554 -410.54554 149.7677 365.29123 -351.53439 435.54625 -410.54554 0 897200 -410.54644 -410.54644 -13.392265 -18.695296 -6.1610403 -15.32046 -410.54644 0 897300 -410.54645 -410.54645 -2.8773681 4.1687158 -4.560826 -8.2399942 -410.54645 0 897400 -410.54645 -410.54645 0.36917724 0.32894067 0.10366339 0.67492767 -410.54645 0 897500 -410.54645 -410.54645 -0.002941226 0.042693142 -0.083410503 0.031893683 -410.54645 0 897600 -410.54645 -410.54645 -0.0024752489 -3.8882608e-05 -0.0061679838 -0.0012188803 -410.54645 0 897700 -410.54645 -410.54645 -4.5223456e-05 -2.2082258e-05 -3.8366182e-05 -7.5221928e-05 -410.54645 0 897789 -410.54645 -410.54645 -8.1839268e-09 -3.5673086e-07 2.0268367e-07 1.2949542e-07 -410.54645 0 Loop time of 0.705235 on 1 procs for 667 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.545538225 -410.546449549 -410.546449549 Force two-norm initial, final = 0.580714 3.76476e-10 Force max component initial, final = 0.372379 3.04961e-10 Final line search alpha, max atom move = 1 3.04961e-10 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61585 | 0.61585 | 0.61585 | 0.0 | 87.32 Neigh | 0.015653 | 0.015653 | 0.015653 | 0.0 | 2.22 Comm | 0.018393 | 0.018393 | 0.018393 | 0.0 | 2.61 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.0006156 | 0.0006156 | 0.0006156 | 0.0 | 0.09 Other | | 0.05463 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4277 ave 4277 max 4277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 38 Dangerous builds = 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 : 897789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897789 -410.49168 -410.49168 216.54881 279.60273 -312.29561 682.33933 -410.49168 0 897800 -410.49336 -410.49336 1.482939 -3.4456219 19.965552 -12.071113 -410.49336 0 897900 -410.49374 -410.49374 -26.320463 -14.603393 -35.864084 -28.493911 -410.49374 0 898000 -410.49374 -410.49374 0.4118823 0.53670867 0.79921347 -0.10027522 -410.49374 0 898100 -410.49374 -410.49374 0.77610199 1.711349 0.048286001 0.56867099 -410.49374 0 898200 -410.49374 -410.49374 0.061895064 0.33007381 -0.50684168 0.36245307 -410.49374 0 898300 -410.49374 -410.49374 -0.014635236 -0.045756897 0.0067842616 -0.004933072 -410.49374 0 898400 -410.49374 -410.49374 -1.5954288e-06 -3.3408434e-06 5.3552447e-06 -6.8006878e-06 -410.49374 0 898500 -410.49374 -410.49374 -9.2599256e-08 -8.4671723e-07 -4.5095294e-07 1.0198724e-06 -410.49374 0 898600 -410.49374 -410.49374 -7.6899356e-09 1.493894e-08 -1.3675619e-09 -3.6641185e-08 -410.49374 0 898634 -410.49374 -410.49374 7.971602e-09 1.4378769e-08 1.8096151e-09 7.7264218e-09 -410.49374 0 Loop time of 0.901246 on 1 procs for 845 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.491675743 -410.493740735 -410.493740735 Force two-norm initial, final = 0.706516 1.65785e-11 Force max component initial, final = 0.583449 1.22954e-11 Final line search alpha, max atom move = 1 1.22954e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76747 | 0.76747 | 0.76747 | 0.0 | 85.16 Neigh | 0.025753 | 0.025753 | 0.025753 | 0.0 | 2.86 Comm | 0.025244 | 0.025244 | 0.025244 | 0.0 | 2.80 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00075889 | 0.00075889 | 0.00075889 | 0.0 | 0.08 Other | | 0.08186 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4276 ave 4276 max 4276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 898634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898634 -410.41415 -410.41415 248.03179 146.88616 -259.25267 856.46188 -410.41415 0 898700 -410.41795 -410.41795 -43.819884 -23.582914 2.1861634 -110.0629 -410.41795 0 898800 -410.41799 -410.41799 0.14595541 2.16936 0.071328077 -1.8028218 -410.41799 0 898900 -410.41799 -410.41799 0.3282843 -0.4667638 0.9373522 0.5142645 -410.41799 0 899000 -410.41799 -410.41799 -0.028082365 -0.015273005 -0.033587511 -0.035386579 -410.41799 0 899100 -410.41799 -410.41799 -0.0015735672 -0.00085736219 0.0021175448 -0.0059808842 -410.41799 0 899200 -410.41799 -410.41799 -0.00044645354 0.00062903393 -0.00096477311 -0.0010036215 -410.41799 0 899300 -410.41799 -410.41799 -3.0340774e-06 -2.9395681e-06 -3.3263289e-06 -2.8363352e-06 -410.41799 0 899379 -410.41799 -410.41799 6.4284457e-08 3.0164723e-07 2.2423792e-09 -1.1103623e-07 -410.41799 0 Loop time of 0.700249 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 = -410.414151856 -410.417989488 -410.417989488 Force two-norm initial, final = 0.812325 3.994e-10 Force max component initial, final = 0.732451 2.5804e-10 Final line search alpha, max atom move = 1 2.5804e-10 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59253 | 0.59253 | 0.59253 | 0.0 | 84.62 Neigh | 0.026107 | 0.026107 | 0.026107 | 0.0 | 3.73 Comm | 0.020803 | 0.020803 | 0.020803 | 0.0 | 2.97 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00064707 | 0.00064707 | 0.00064707 | 0.0 | 0.09 Other | | 0.06001 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4275 ave 4275 max 4275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 63 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 899379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899379 -410.31919 -410.31919 324.30889 50.799199 -188.57116 1110.6986 -410.31919 0 899400 -410.32461 -410.32461 -30.175776 -35.049986 -142.71524 87.237894 -410.32461 0 899500 -410.3252 -410.3252 10.197931 -6.9932433 22.289919 15.297118 -410.3252 0 899600 -410.3252 -410.3252 -0.88098181 -0.78557616 -1.2935932 -0.56377603 -410.3252 0 899700 -410.3252 -410.3252 -0.22349717 -0.26675302 -0.26636143 -0.13737705 -410.3252 0 899800 -410.3252 -410.3252 -1.1597431 -1.5332779 -0.73173382 -1.2142178 -410.3252 0 899900 -410.3252 -410.3252 0.059579618 0.015306193 0.12234231 0.041090356 -410.3252 0 900000 -410.3252 -410.3252 0.0019730707 -0.00268461 0.0049786268 0.0036251953 -410.3252 0 900100 -410.3252 -410.3252 -0.0010339314 -0.015506172 0.016293881 -0.0038895028 -410.3252 0 900200 -410.3252 -410.3252 -6.3637364e-08 9.618771e-06 -9.8653193e-06 5.5636239e-08 -410.3252 0 900300 -410.3252 -410.3252 5.298176e-08 1.2266489e-07 6.9633885e-08 -3.3353498e-08 -410.3252 0 900386 -410.3252 -410.3252 -3.7660067e-09 -2.8820699e-09 -1.712287e-09 -6.703663e-09 -410.3252 0 Loop time of 0.973062 on 1 procs for 1007 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 = -410.319186698 -410.325204144 -410.325204144 Force two-norm initial, final = 1.01058 6.62513e-12 Force max component initial, final = 0.950089 5.73271e-12 Final line search alpha, max atom move = 1 5.73271e-12 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83093 | 0.83093 | 0.83093 | 0.0 | 85.39 Neigh | 0.026423 | 0.026423 | 0.026423 | 0.0 | 2.72 Comm | 0.028162 | 0.028162 | 0.028162 | 0.0 | 2.89 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.000947 | 0.000947 | 0.000947 | 0.0 | 0.10 Other | | 0.08642 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4266 ave 4266 max 4266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 900386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900386 -410.21503 -410.21503 348.33628 -33.165567 -144.90622 1223.0806 -410.21503 0 900400 -410.22089 -410.22089 -239.71595 -467.19895 107.93553 -359.88443 -410.22089 0 900500 -410.22188 -410.22188 -2.3105301 9.5800356 -15.921466 -0.59016041 -410.22188 0 900600 -410.22188 -410.22188 3.2389846 2.7313884 0.39864834 6.5869171 -410.22188 0 900700 -410.22188 -410.22188 1.3014151 0.75737981 0.64639243 2.500473 -410.22188 0 900800 -410.22188 -410.22188 -0.4848587 -0.65060409 -0.85319463 0.049222627 -410.22188 0 900900 -410.22188 -410.22188 -0.10174224 -0.11094222 -0.12236922 -0.071915275 -410.22188 0 901000 -410.22188 -410.22188 -0.0035164285 -0.03236019 -0.012850557 0.034661461 -410.22188 0 901085 -410.22188 -410.22188 0.011634878 0.020590414 0.0043521034 0.0099621178 -410.22188 0 Loop time of 0.708264 on 1 procs for 699 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 = -410.215029915 -410.221882428 -410.221882428 Force two-norm initial, final = 1.10621 2.02415e-05 Force max component initial, final = 1.04653 1.76267e-05 Final line search alpha, max atom move = 1 1.76267e-05 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59823 | 0.59823 | 0.59823 | 0.0 | 84.46 Neigh | 0.031389 | 0.031389 | 0.031389 | 0.0 | 4.43 Comm | 0.020487 | 0.020487 | 0.020487 | 0.0 | 2.89 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.0006094 | 0.0006094 | 0.0006094 | 0.0 | 0.09 Other | | 0.05741 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4265 ave 4265 max 4265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 901085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901085 -410.10673 -410.10673 351.66049 -103.06326 -112.06756 1270.1123 -410.10673 0 901100 -410.11307 -410.11307 3.3632793 207.37567 -262.14954 64.863706 -410.11307 0 901200 -410.11402 -410.11402 -0.58508205 -0.3930809 1.3871637 -2.749329 -410.11402 0 901300 -410.11403 -410.11403 0.30536667 0.87015698 -1.3383273 1.3842704 -410.11403 0 901400 -410.11403 -410.11403 -1.5093497 -2.0235474 -1.3591402 -1.1453613 -410.11403 0 901500 -410.11403 -410.11403 -0.025682247 -0.03155528 -0.52219305 0.47670159 -410.11403 0 901600 -410.11403 -410.11403 0.00025841203 0.0034075073 -0.00087774552 -0.0017545256 -410.11403 0 901700 -410.11403 -410.11403 0.00055591981 0.0012520911 0.00023890762 0.00017676068 -410.11403 0 901800 -410.11403 -410.11403 2.1201652e-07 -7.1519386e-06 -5.754303e-06 1.3542291e-05 -410.11403 0 901885 -410.11403 -410.11403 -8.1250609e-09 -1.0931767e-08 -1.0102184e-08 -3.3412326e-09 -410.11403 0 Loop time of 0.881459 on 1 procs for 800 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.106731016 -410.11402679 -410.11402679 Force two-norm initial, final = 1.14931 1.52318e-11 Force max component initial, final = 1.08709 9.36136e-12 Final line search alpha, max atom move = 1 9.36136e-12 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74218 | 0.74218 | 0.74218 | 0.0 | 84.20 Neigh | 0.032897 | 0.032897 | 0.032897 | 0.0 | 3.73 Comm | 0.038253 | 0.038253 | 0.038253 | 0.0 | 4.34 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.02 Modify | 0.00076127 | 0.00076127 | 0.00076127 | 0.0 | 0.09 Other | | 0.06722 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 901885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901885 -410.00154 -410.00154 408.17761 -61.805653 -31.308157 1317.6467 -410.00154 0 901900 -410.0083 -410.0083 -384.93768 -636.2012 -233.38259 -285.22924 -410.0083 0 902000 -410.00919 -410.00919 -4.6372981 -14.374543 -3.0541222 3.5167713 -410.00919 0 902100 -410.00919 -410.00919 0.20203735 1.9628934 1.1747354 -2.5315167 -410.00919 0 902200 -410.00919 -410.00919 -0.72628483 -1.2255407 0.49477139 -1.4480852 -410.00919 0 902300 -410.00919 -410.00919 0.63246005 0.83979481 0.31062805 0.74695729 -410.00919 0 902400 -410.00919 -410.00919 0.13198566 0.013625078 0.20235938 0.17997253 -410.00919 0 902500 -410.00919 -410.00919 0.0070017966 0.0070224549 0.002310022 0.011672913 -410.00919 0 902600 -410.00919 -410.00919 0.0014002516 0.015563693 0.021811571 -0.033174509 -410.00919 0 902700 -410.00919 -410.00919 -0.00015582482 -0.00050595264 -0.00019338721 0.0002318654 -410.00919 0 902800 -410.00919 -410.00919 -4.6434061e-06 8.4588666e-06 -2.3786645e-06 -2.0010421e-05 -410.00919 0 902900 -410.00919 -410.00919 2.5933182e-08 -1.4818949e-08 6.5692772e-08 2.6925724e-08 -410.00919 0 902982 -410.00919 -410.00919 4.7871657e-09 -2.8857475e-08 7.8881201e-08 -3.566223e-08 -410.00919 0 Loop time of 1.36741 on 1 procs for 1097 steps with 116 atoms 78.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.001543392 -410.00919354 -410.00919354 Force two-norm initial, final = 1.1847 7.8808e-11 Force max component initial, final = 1.12813 6.75605e-11 Final line search alpha, max atom move = 1 6.75605e-11 Iterations, force evaluations = 1097 2194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1905 | 1.1905 | 1.1905 | 0.0 | 87.06 Neigh | 0.032041 | 0.032041 | 0.032041 | 0.0 | 2.34 Comm | 0.031969 | 0.031969 | 0.031969 | 0.0 | 2.34 Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.02 Modify | 0.0010891 | 0.0010891 | 0.0010891 | 0.0 | 0.08 Other | | 0.1116 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 72 Dangerous builds = 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 : 902982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902982 -409.90473 -409.90473 336.13039 -177.02867 -48.027368 1233.4472 -409.90473 0 903000 -409.91045 -409.91045 15.503998 74.725067 -13.638999 -14.574073 -409.91045 0 903100 -409.91126 -409.91126 3.8154108 3.269256 5.70039 2.4765865 -409.91126 0 903200 -409.91126 -409.91126 1.4734722 0.79490499 1.384777 2.2407347 -409.91126 0 903300 -409.91126 -409.91126 0.57857553 1.4235413 -0.5109683 0.82315363 -409.91126 0 903400 -409.91126 -409.91126 -0.85604739 -0.21847947 -1.551656 -0.79800665 -409.91126 0 903500 -409.91126 -409.91126 -0.21055539 -0.29143618 -0.26430582 -0.075924182 -409.91126 0 903600 -409.91126 -409.91126 -0.021342568 0.0093734396 0.01338773 -0.086788873 -409.91126 0 903673 -409.91126 -409.91126 0.003178511 0.0046695439 -0.0046583746 0.0095243637 -409.91126 0 Loop time of 0.812083 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 = -409.90473192 -409.911263923 -409.911263923 Force two-norm initial, final = 1.11747 1.02818e-05 Force max component initial, final = 1.05643 8.15592e-06 Final line search alpha, max atom move = 1 8.15592e-06 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66955 | 0.66955 | 0.66955 | 0.0 | 82.45 Neigh | 0.043054 | 0.043054 | 0.043054 | 0.0 | 5.30 Comm | 0.024956 | 0.024956 | 0.024956 | 0.0 | 3.07 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00076962 | 0.00076962 | 0.00076962 | 0.0 | 0.09 Other | | 0.07362 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4279 ave 4279 max 4279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 80 Dangerous builds = 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 : 903673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903673 -409.9151 -409.9151 -13.080538 -2.3803638 11.71215 -48.573401 -409.9151 0 903700 -409.91511 -409.91511 -3.9895986 -8.167363 0.74577697 -4.5472098 -409.91511 0 903800 -409.91511 -409.91511 -0.28588632 0.018708347 -0.8498567 -0.026510622 -409.91511 0 903900 -409.91511 -409.91511 -0.64835239 -0.83729701 -0.72748864 -0.3802715 -409.91511 0 904000 -409.91511 -409.91511 -0.005260947 0.10408641 -0.069588932 -0.050280324 -409.91511 0 904100 -409.91511 -409.91511 -0.0005606726 0.0008978109 0.003537958 -0.0061177867 -409.91511 0 904200 -409.91511 -409.91511 -4.0457429e-06 -6.4664155e-06 5.1663508e-07 -6.1874483e-06 -409.91511 0 904300 -409.91511 -409.91511 1.1945169e-08 5.4252525e-08 5.3559661e-09 -2.3772985e-08 -409.91511 0 904399 -409.91511 -409.91511 -9.2859922e-09 -9.1817279e-09 -8.6821866e-09 -9.9940622e-09 -409.91511 0 Loop time of 1.49911 on 1 procs for 726 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.915099803 -409.915110619 -409.915110619 Force two-norm initial, final = 0.044716 1.52804e-11 Force max component initial, final = 0.0416158 8.5626e-12 Final line search alpha, max atom move = 1 8.5626e-12 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3182 | 1.3182 | 1.3182 | 0.0 | 87.93 Neigh | 0.005203 | 0.005203 | 0.005203 | 0.0 | 0.35 Comm | 0.036892 | 0.036892 | 0.036892 | 0.0 | 2.46 Output | 0.02358 | 0.02358 | 0.02358 | 0.0 | 1.57 Modify | 0.00073171 | 0.00073171 | 0.00073171 | 0.0 | 0.05 Other | | 0.1145 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4279 ave 4279 max 4279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 904399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904399 -409.8203 -409.8203 308.48881 -186.22207 -27.219696 1138.9082 -409.8203 0 904400 -409.82062 -409.82062 -372.06969 -469.95785 -403.84021 -242.411 -409.82062 0 904500 -409.82577 -409.82577 1.410906 12.142465 9.6938665 -17.603614 -409.82577 0 904600 -409.82578 -409.82578 -0.26192785 -0.77724025 -0.13819433 0.12965103 -409.82578 0 904700 -409.82578 -409.82578 -0.059433977 0.0069033328 -0.094968622 -0.09023664 -409.82578 0 904800 -409.82578 -409.82578 0.006319667 0.0096036074 0.003144541 0.0062108526 -409.82578 0 904900 -409.82578 -409.82578 -2.4659202e-06 -2.6822321e-06 -2.1878144e-06 -2.527714e-06 -409.82578 0 905000 -409.82578 -409.82578 -1.3538043e-08 -3.2472079e-09 -1.9843306e-08 -1.7523614e-08 -409.82578 0 905063 -409.82578 -409.82578 1.4971641e-09 1.8231574e-09 1.9381396e-09 7.3019533e-10 -409.82578 0 Loop time of 0.787879 on 1 procs for 664 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.820302754 -409.825781662 -409.825781662 Force two-norm initial, final = 1.03327 2.87083e-12 Force max component initial, final = 0.97576 1.66096e-12 Final line search alpha, max atom move = 1 1.66096e-12 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65984 | 0.65984 | 0.65984 | 0.0 | 83.75 Neigh | 0.038794 | 0.038794 | 0.038794 | 0.0 | 4.92 Comm | 0.021875 | 0.021875 | 0.021875 | 0.0 | 2.78 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00076795 | 0.00076795 | 0.00076795 | 0.0 | 0.10 Other | | 0.06645 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4280 ave 4280 max 4280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 56 Dangerous builds = 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 : 905063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905063 -409.74251 -409.74251 275.94839 -176.57966 -10.454826 1014.8796 -409.74251 0 905100 -409.74658 -409.74658 -5.9861684 -43.443567 18.05795 7.4271118 -409.74658 0 905200 -409.74683 -409.74683 1.3443912 1.2933122 1.7883313 0.95153011 -409.74683 0 905300 -409.74684 -409.74684 0.90213548 0.89124463 0.069978514 1.7451833 -409.74684 0 905400 -409.74684 -409.74684 0.066832307 0.072555379 0.13171208 -0.0037705336 -409.74684 0 905469 -409.74684 -409.74684 -0.0089002831 -0.010419266 -0.0077612718 -0.0085203118 -409.74684 0 Loop time of 0.530087 on 1 procs for 406 steps with 116 atoms 89.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.742508732 -409.746840189 -409.746840189 Force two-norm initial, final = 0.921456 1.477e-05 Force max component initial, final = 0.869763 8.9334e-06 Final line search alpha, max atom move = 1 8.9334e-06 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41799 | 0.41799 | 0.41799 | 0.0 | 78.85 Neigh | 0.039552 | 0.039552 | 0.039552 | 0.0 | 7.46 Comm | 0.015339 | 0.015339 | 0.015339 | 0.0 | 2.89 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00044584 | 0.00044584 | 0.00044584 | 0.0 | 0.08 Other | | 0.05664 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 81 Dangerous builds = 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 : 905469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905469 -409.67644 -409.67644 236.38059 -157.42231 0.49427562 866.06981 -409.67644 0 905500 -409.67936 -409.67936 1.7845865 -25.178255 5.3285245 25.20349 -409.67936 0 905600 -409.67958 -409.67958 4.6740985 4.0559834 7.1822562 2.784056 -409.67958 0 905700 -409.67959 -409.67959 0.38718878 0.29522004 0.045072411 0.82127389 -409.67959 0 905800 -409.67959 -409.67959 0.78160743 0.37661008 1.6723635 0.2958487 -409.67959 0 905900 -409.67959 -409.67959 -0.007006079 -0.030063208 -0.045041206 0.054086177 -409.67959 0 906000 -409.67959 -409.67959 0.007422691 0.0018167949 0.014216939 0.0062343391 -409.67959 0 906100 -409.67959 -409.67959 0.0071899731 -0.0027490705 0.012128338 0.012190652 -409.67959 0 906108 -409.67959 -409.67959 -0.013573798 -0.021028988 -0.0057222117 -0.013970195 -409.67959 0 Loop time of 0.808812 on 1 procs for 639 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.67643633 -409.679588248 -409.679588248 Force two-norm initial, final = 0.786879 2.23561e-05 Force max component initial, final = 0.74244 1.8034e-05 Final line search alpha, max atom move = 1 1.8034e-05 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65033 | 0.65033 | 0.65033 | 0.0 | 80.41 Neigh | 0.048515 | 0.048515 | 0.048515 | 0.0 | 6.00 Comm | 0.020746 | 0.020746 | 0.020746 | 0.0 | 2.56 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00070262 | 0.00070262 | 0.00070262 | 0.0 | 0.09 Other | | 0.08839 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4275 ave 4275 max 4275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19508 ave 19508 max 19508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19508 Ave neighs/atom = 168.172 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 : 906108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906108 -409.62268 -409.62268 204.57318 -124.75284 27.247721 711.22465 -409.62268 0 906200 -409.62481 -409.62481 -2.1834731 -3.9434616 -1.4158781 -1.1910798 -409.62481 0 906300 -409.62482 -409.62482 0.027218118 -0.8231954 2.3897411 -1.4848914 -409.62482 0 906400 -409.62482 -409.62482 0.0033510577 -0.022045564 0.03319401 -0.0010952732 -409.62482 0 906500 -409.62482 -409.62482 0.00031635681 -0.00092212173 -0.010195413 0.012066605 -409.62482 0 906600 -409.62482 -409.62482 3.3816696e-07 -9.8435308e-06 1.3227608e-05 -2.3695764e-06 -409.62482 0 906636 -409.62482 -409.62482 6.3268926e-09 -1.4791462e-10 8.1014978e-09 1.1027094e-08 -409.62482 0 Loop time of 1.02934 on 1 procs for 528 steps with 116 atoms 57.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.62267772 -409.62482252 -409.62482252 Force two-norm initial, final = 0.645714 2.73533e-11 Force max component initial, final = 0.609852 9.45482e-12 Final line search alpha, max atom move = 1 9.45482e-12 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9161 | 0.9161 | 0.9161 | 0.0 | 89.00 Neigh | 0.026507 | 0.026507 | 0.026507 | 0.0 | 2.58 Comm | 0.017756 | 0.017756 | 0.017756 | 0.0 | 1.73 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.0005753 | 0.0005753 | 0.0005753 | 0.0 | 0.06 Other | | 0.06827 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4284 ave 4284 max 4284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19515 ave 19515 max 19515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19515 Ave neighs/atom = 168.233 Neighbor list builds = 55 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 906636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906636 -409.58214 -409.58214 176.54052 -82.716807 59.136917 553.20145 -409.58214 0 906700 -409.58342 -409.58342 24.703357 54.091244 37.06189 -17.043062 -409.58342 0 906800 -409.58344 -409.58344 0.9962508 1.1116938 0.58273979 1.2943188 -409.58344 0 906900 -409.58344 -409.58344 1.5035502 2.2623626 -0.14241824 2.3907062 -409.58344 0 907000 -409.58344 -409.58344 -0.13990964 -0.65493699 -1.368901 1.6041091 -409.58344 0 907100 -409.58344 -409.58344 0.15100945 0.054285332 0.38608431 0.012658697 -409.58344 0 907200 -409.58344 -409.58344 -0.0031657974 -0.01549131 -0.012638866 0.018632784 -409.58344 0 907300 -409.58344 -409.58344 0.0042263356 0.0092648235 0.01449494 -0.011080757 -409.58344 0 907400 -409.58344 -409.58344 0.00016957282 0.00016977749 0.00017476605 0.00016417492 -409.58344 0 907500 -409.58344 -409.58344 -1.6539022e-08 8.1131334e-08 -3.7487298e-08 -9.3261101e-08 -409.58344 0 907600 -409.58344 -409.58344 -1.8943793e-11 8.8355269e-10 -1.1182857e-09 1.7790165e-10 -409.58344 0 907638 -409.58344 -409.58344 -1.0805707e-09 -1.3908146e-09 2.4953187e-09 -4.3462161e-09 -409.58344 0 Loop time of 1.19199 on 1 procs for 1002 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.58214112 -409.583444793 -409.583444793 Force two-norm initial, final = 0.502627 4.80015e-12 Force max component initial, final = 0.474458 3.72746e-12 Final line search alpha, max atom move = 1 3.72746e-12 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0352 | 1.0352 | 1.0352 | 0.0 | 86.85 Neigh | 0.024084 | 0.024084 | 0.024084 | 0.0 | 2.02 Comm | 0.031746 | 0.031746 | 0.031746 | 0.0 | 2.66 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.0010588 | 0.0010588 | 0.0010588 | 0.0 | 0.09 Other | | 0.09969 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4285 ave 4285 max 4285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 907638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907638 -409.55443 -409.55443 101.75231 -59.885754 5.1354001 360.00728 -409.55443 0 907700 -409.55498 -409.55498 2.874396 0.039518053 5.541689 3.0419809 -409.55498 0 907800 -409.55499 -409.55499 0.044711324 0.079200564 0.33809111 -0.2831577 -409.55499 0 907900 -409.55499 -409.55499 0.027981385 -0.085514861 0.0557849 0.11367411 -409.55499 0 908000 -409.55499 -409.55499 -0.0089762915 0.0031610853 0.073347955 -0.10343792 -409.55499 0 908100 -409.55499 -409.55499 -0.00021657014 -0.00019955719 -0.00016687029 -0.00028328294 -409.55499 0 908200 -409.55499 -409.55499 -3.5903639e-07 -2.2216852e-06 -6.2189533e-06 7.3635293e-06 -409.55499 0 908300 -409.55499 -409.55499 -8.6114022e-09 -7.2968015e-09 -9.1189425e-09 -9.4184625e-09 -409.55499 0 908400 -409.55499 -409.55499 -3.4519189e-09 -7.4001127e-09 -8.9027196e-10 -2.065372e-09 -409.55499 0 908425 -409.55499 -409.55499 -2.3759613e-09 -3.4396775e-09 2.8689659e-10 -3.9751029e-09 -409.55499 0 Loop time of 0.967322 on 1 procs for 787 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.554428978 -409.554990404 -409.554990404 Force two-norm initial, final = 0.326216 5.77155e-12 Force max component initial, final = 0.30882 3.40981e-12 Final line search alpha, max atom move = 1 3.40981e-12 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82587 | 0.82587 | 0.82587 | 0.0 | 85.38 Neigh | 0.022371 | 0.022371 | 0.022371 | 0.0 | 2.31 Comm | 0.024919 | 0.024919 | 0.024919 | 0.0 | 2.58 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00080466 | 0.00080466 | 0.00080466 | 0.0 | 0.08 Other | | 0.09322 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4286 ave 4286 max 4286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 908425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908425 -409.53986 -409.53986 113.12781 79.188019 33.696076 226.49935 -409.53986 0 908500 -409.54009 -409.54009 -1.1948852 -1.4754032 -2.2164974 0.10724507 -409.54009 0 908600 -409.54009 -409.54009 -0.14871123 0.19113172 0.42982564 -1.067091 -409.54009 0 908700 -409.54009 -409.54009 0.081020144 -0.24946903 0.33102302 0.16150644 -409.54009 0 908800 -409.54009 -409.54009 0.0063507759 -0.0048188224 0.019627365 0.0042437852 -409.54009 0 908900 -409.54009 -409.54009 7.9410065e-05 0.00014770211 0.00053471916 -0.00044419108 -409.54009 0 908912 -409.54009 -409.54009 2.3673745e-05 2.0309805e-05 2.6898619e-05 2.3812811e-05 -409.54009 0 Loop time of 0.509136 on 1 procs for 487 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.539861043 -409.540089865 -409.540089865 Force two-norm initial, final = 0.215748 4.4483e-08 Force max component initial, final = 0.194317 2.30793e-08 Final line search alpha, max atom move = 1 2.30793e-08 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43016 | 0.43016 | 0.43016 | 0.0 | 84.49 Neigh | 0.018332 | 0.018332 | 0.018332 | 0.0 | 3.60 Comm | 0.015092 | 0.015092 | 0.015092 | 0.0 | 2.96 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00045347 | 0.00045347 | 0.00045347 | 0.0 | 0.09 Other | | 0.04501 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4294 ave 4294 max 4294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 38 Dangerous builds = 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 : 908912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908912 -409.53939 -409.53939 4.4679458 0.77171644 2.3028127 10.329308 -409.53939 0 909000 -409.53941 -409.53941 0.40662711 1.4842096 5.6980692 -5.9623975 -409.53941 0 909100 -409.53941 -409.53941 0.096537228 0.16796368 0.92521525 -0.80356725 -409.53941 0 909200 -409.53941 -409.53941 0.037816697 0.077129829 0.053339757 -0.017019494 -409.53941 0 909300 -409.53941 -409.53941 3.0533195e-07 -8.3482434e-05 4.5445637e-05 3.8952793e-05 -409.53941 0 909400 -409.53941 -409.53941 -7.4072923e-09 -8.6322282e-09 -1.125107e-08 -2.3385791e-09 -409.53941 0 909431 -409.53941 -409.53941 1.8889938e-09 2.6339321e-09 -4.466981e-10 3.4797475e-09 -409.53941 0 Loop time of 0.576418 on 1 procs for 519 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.539385713 -409.53941139 -409.53941139 Force two-norm initial, final = 0.0213191 4.17576e-12 Force max component initial, final = 0.00886265 2.98566e-12 Final line search alpha, max atom move = 1 2.98566e-12 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49848 | 0.49848 | 0.49848 | 0.0 | 86.48 Neigh | 0.0072451 | 0.0072451 | 0.0072451 | 0.0 | 1.26 Comm | 0.016448 | 0.016448 | 0.016448 | 0.0 | 2.85 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.0005672 | 0.0005672 | 0.0005672 | 0.0 | 0.10 Other | | 0.05358 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4285 ave 4285 max 4285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 14 Dangerous builds = 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 : 909431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909431 -409.55257 -409.55257 -114.8098 -89.335347 -44.139396 -210.95467 -409.55257 0 909500 -409.55277 -409.55277 -7.1148401 -8.1235328 -4.1042234 -9.1167641 -409.55277 0 909600 -409.55277 -409.55277 -0.28322864 -0.45085361 0.18252072 -0.58135301 -409.55277 0 909700 -409.55277 -409.55277 -0.095625586 -0.16788587 -0.09398099 -0.025009897 -409.55277 0 909800 -409.55277 -409.55277 -0.026240813 -0.19502456 0.07684905 0.039453065 -409.55277 0 909900 -409.55277 -409.55277 0.00039033024 0.0014908874 -0.00027213231 -4.7764405e-05 -409.55277 0 910000 -409.55277 -409.55277 2.5511795e-05 5.3930321e-05 1.7295042e-05 5.3100224e-06 -409.55277 0 910100 -409.55277 -409.55277 1.6960281e-06 1.3888805e-06 1.613306e-06 2.0858977e-06 -409.55277 0 910200 -409.55277 -409.55277 -9.7716184e-08 -7.499223e-08 -1.0000311e-07 -1.1815322e-07 -409.55277 0 910300 -409.55277 -409.55277 2.3205435e-10 1.3452578e-09 -1.7472572e-10 -4.7436903e-10 -409.55277 0 910400 -409.55277 -409.55277 -7.7634305e-11 2.018465e-09 -6.0966884e-09 3.8453205e-09 -409.55277 0 910500 -409.55277 -409.55277 9.9502182e-10 6.9183999e-10 1.3793731e-09 9.1385237e-10 -409.55277 0 910523 -409.55277 -409.55277 -5.4478275e-10 -5.6144881e-10 -1.7456395e-09 6.727401e-10 -409.55277 0 Loop time of 1.51366 on 1 procs for 1092 steps with 116 atoms 74.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.552572675 -409.552772453 -409.552772453 Force two-norm initial, final = 0.207226 2.1997e-12 Force max component initial, final = 0.181002 1.49763e-12 Final line search alpha, max atom move = 1 1.49763e-12 Iterations, force evaluations = 1092 2184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3051 | 1.3051 | 1.3051 | 0.0 | 86.22 Neigh | 0.015686 | 0.015686 | 0.015686 | 0.0 | 1.04 Comm | 0.031961 | 0.031961 | 0.031961 | 0.0 | 2.11 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.01 Modify | 0.0010915 | 0.0010915 | 0.0010915 | 0.0 | 0.07 Other | | 0.1596 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4284 ave 4284 max 4284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 34 Dangerous builds = 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 : 910523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910523 -409.57938 -409.57938 -93.451691 61.011047 -9.7389513 -331.62717 -409.57938 0 910600 -409.57986 -409.57986 -1.293414 -3.3175643 3.8739217 -4.4365995 -409.57986 0 910700 -409.57987 -409.57987 0.048292124 0.25622478 0.19419351 -0.30554193 -409.57987 0 910800 -409.57987 -409.57987 0.008052287 -0.15081107 0.16964057 0.005327357 -409.57987 0 910883 -409.57987 -409.57987 -0.0005997822 -0.00061219727 -0.00058531128 -0.00060183805 -409.57987 0 Loop time of 0.382961 on 1 procs for 360 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.579377257 -409.579873242 -409.579873242 Force two-norm initial, final = 0.301424 1.20036e-06 Force max component initial, final = 0.28451 5.25136e-07 Final line search alpha, max atom move = 1 5.25136e-07 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31326 | 0.31326 | 0.31326 | 0.0 | 81.80 Neigh | 0.025115 | 0.025115 | 0.025115 | 0.0 | 6.56 Comm | 0.0118 | 0.0118 | 0.0118 | 0.0 | 3.08 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.00034833 | 0.00034833 | 0.00034833 | 0.0 | 0.09 Other | | 0.03237 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4283 ave 4283 max 4283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 910883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910883 -409.61863 -409.61863 -155.5625 81.816121 -43.567995 -504.93564 -409.61863 0 910900 -409.61964 -409.61964 7.4534667 -86.065175 -19.567706 127.99328 -409.61964 0 911000 -409.6198 -409.6198 0.17060181 6.5215506 -0.1516784 -5.8580668 -409.6198 0 911100 -409.6198 -409.6198 0.081479229 0.077347858 0.13115948 0.035930353 -409.6198 0 911200 -409.6198 -409.6198 0.0067243281 0.045300674 0.03190125 -0.05702894 -409.6198 0 911254 -409.6198 -409.6198 9.7936766e-07 2.1838186e-05 -2.042765e-05 1.5275668e-06 -409.6198 0 Loop time of 0.419895 on 1 procs for 371 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.618634247 -409.619801543 -409.619801543 Force two-norm initial, final = 0.458624 3.26095e-07 Force max component initial, final = 0.433149 1.2876e-07 Final line search alpha, max atom move = 1 1.2876e-07 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3508 | 0.3508 | 0.3508 | 0.0 | 83.54 Neigh | 0.02652 | 0.02652 | 0.02652 | 0.0 | 6.32 Comm | 0.011687 | 0.011687 | 0.011687 | 0.0 | 2.78 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.02 Modify | 0.00033355 | 0.00033355 | 0.00033355 | 0.0 | 0.08 Other | | 0.03048 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4289 ave 4289 max 4289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19538 ave 19538 max 19538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19538 Ave neighs/atom = 168.431 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 : 911254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911254 -409.67109 -409.67109 -200.43846 108.95855 -49.093395 -661.18054 -409.67109 0 911300 -409.67298 -409.67298 2.8313893 20.208272 -12.845885 1.1317809 -409.67298 0 911400 -409.67307 -409.67307 -3.1060201 -5.5233608 -0.9631007 -2.8315988 -409.67307 0 911500 -409.67308 -409.67308 0.27370874 0.021516891 0.75259034 0.047018975 -409.67308 0 911600 -409.67308 -409.67308 0.13593128 0.70770427 -0.65546111 0.35555069 -409.67308 0 911700 -409.67308 -409.67308 -0.0068286461 0.018858535 -0.027485878 -0.011858595 -409.67308 0 911800 -409.67308 -409.67308 -0.00029638665 -0.002533877 0.0012314296 0.00041328747 -409.67308 0 911900 -409.67308 -409.67308 -6.7607366e-06 3.7574347e-05 -8.3303784e-05 2.5447227e-05 -409.67308 0 912000 -409.67308 -409.67308 -3.8038255e-06 -3.6293748e-06 -3.7815184e-06 -4.0005835e-06 -409.67308 0 912099 -409.67308 -409.67308 -6.459417e-09 2.4067693e-09 5.0336484e-09 -2.6818669e-08 -409.67308 0 Loop time of 0.871034 on 1 procs for 845 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.671088182 -409.673076907 -409.673076907 Force two-norm initial, final = 0.600153 2.40655e-11 Force max component initial, final = 0.56708 2.3003e-11 Final line search alpha, max atom move = 1 2.3003e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72774 | 0.72774 | 0.72774 | 0.0 | 83.55 Neigh | 0.02361 | 0.02361 | 0.02361 | 0.0 | 2.71 Comm | 0.023834 | 0.023834 | 0.023834 | 0.0 | 2.74 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.02 Modify | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 0.09 Other | | 0.09493 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4280 ave 4280 max 4280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19546 ave 19546 max 19546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19546 Ave neighs/atom = 168.5 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 912099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912099 -409.73595 -409.73595 -217.5015 142.95578 -8.5097251 -786.95055 -409.73595 0 912100 -409.7361 -409.7361 227.80083 323.01984 256.90909 103.47354 -409.7361 0 912200 -409.73882 -409.73882 -2.0042696 -12.102214 -8.7063385 14.795744 -409.73882 0 912300 -409.73882 -409.73882 1.3108926 1.672715 1.3947377 0.86522519 -409.73882 0 912400 -409.73882 -409.73882 0.051238219 0.17979039 -0.22236172 0.19628598 -409.73882 0 912500 -409.73882 -409.73882 0.029789295 -0.14397027 0.1733361 0.060002052 -409.73882 0 912534 -409.73882 -409.73882 -0.0018408702 -0.0014324111 -0.002126129 -0.0019640705 -409.73882 0 Loop time of 0.493011 on 1 procs for 435 steps with 116 atoms 91.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.735949927 -409.738823759 -409.738823759 Force two-norm initial, final = 0.71474 7.29255e-06 Force max component initial, final = 0.6748 1.82275e-06 Final line search alpha, max atom move = 1 1.82275e-06 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40898 | 0.40898 | 0.40898 | 0.0 | 82.95 Neigh | 0.032631 | 0.032631 | 0.032631 | 0.0 | 6.62 Comm | 0.013884 | 0.013884 | 0.013884 | 0.0 | 2.82 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00039124 | 0.00039124 | 0.00039124 | 0.0 | 0.08 Other | | 0.03703 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4279 ave 4279 max 4279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 Neighbor list builds = 68 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 912534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912534 -409.81233 -409.81233 -249.12003 160.80821 0.80433754 -908.97265 -409.81233 0 912600 -409.81615 -409.81615 -44.097595 -15.650891 -26.239074 -90.40282 -409.81615 0 912700 -409.81622 -409.81622 3.4543769 2.5793782 4.9984197 2.7853328 -409.81622 0 912800 -409.81622 -409.81622 2.3157173 1.8088027 3.790557 1.3477921 -409.81622 0 912900 -409.81622 -409.81622 1.9213482 2.6782339 2.425074 0.66073646 -409.81622 0 913000 -409.81622 -409.81622 0.24860989 0.016319711 0.37181575 0.35769421 -409.81622 0 913100 -409.81622 -409.81622 0.071452311 -0.15494202 -0.018572624 0.38787158 -409.81622 0 913200 -409.81622 -409.81622 0.012420563 0.031032359 -0.0068067971 0.013036128 -409.81622 0 913300 -409.81622 -409.81622 -0.00012170786 -0.0026023545 -0.0038804163 0.0061176472 -409.81622 0 913400 -409.81622 -409.81622 7.8493499e-07 6.8455438e-06 -2.6801529e-06 -1.810586e-06 -409.81622 0 913500 -409.81622 -409.81622 -8.6207917e-09 -3.0736991e-07 -1.8532856e-07 4.6683609e-07 -409.81622 0 913503 -409.81622 -409.81622 2.7024841e-08 -4.9887603e-07 6.7797623e-07 -9.8025676e-08 -409.81622 0 Loop time of 1.01572 on 1 procs for 969 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.812332136 -409.816224594 -409.816224594 Force two-norm initial, final = 0.825306 7.29739e-10 Force max component initial, final = 0.779241 5.81073e-10 Final line search alpha, max atom move = 1 5.81073e-10 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8733 | 0.8733 | 0.8733 | 0.0 | 85.98 Neigh | 0.03089 | 0.03089 | 0.03089 | 0.0 | 3.04 Comm | 0.027901 | 0.027901 | 0.027901 | 0.0 | 2.75 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.02 Modify | 0.00085163 | 0.00085163 | 0.00085163 | 0.0 | 0.08 Other | | 0.08259 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 913503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913503 -409.8999 -409.8999 -322.67774 139.93268 13.677582 -1121.6435 -409.8999 0 913600 -409.9054 -409.9054 7.2142884 14.681769 6.1424441 0.81865206 -409.9054 0 913700 -409.90545 -409.90545 -0.52904423 -0.54563754 -0.54140119 -0.50009396 -409.90545 0 913800 -409.90545 -409.90545 -0.2122813 -0.22702405 -0.24075505 -0.1690648 -409.90545 0 913900 -409.90545 -409.90545 -0.012959613 -0.032723745 -0.00058589539 -0.005569198 -409.90545 0 913953 -409.90545 -409.90545 -2.840764e-05 -0.0048094604 -0.00026629807 0.0049905356 -409.90545 0 Loop time of 0.48344 on 1 procs for 450 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 = -409.899897461 -409.905449355 -409.905449355 Force two-norm initial, final = 1.00632 5.96841e-06 Force max component initial, final = 0.961289 4.27779e-06 Final line search alpha, max atom move = 1 4.27779e-06 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38925 | 0.38925 | 0.38925 | 0.0 | 80.52 Neigh | 0.038708 | 0.038708 | 0.038708 | 0.0 | 8.01 Comm | 0.015252 | 0.015252 | 0.015252 | 0.0 | 3.15 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00042939 | 0.00042939 | 0.00042939 | 0.0 | 0.09 Other | | 0.03973 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4285 ave 4285 max 4285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 84 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 913953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913953 -409.99849 -409.99849 -349.61319 125.49093 26.046651 -1200.3772 -409.99849 0 914000 -410.00487 -410.00487 -25.267143 -20.872867 15.48314 -70.411701 -410.00487 0 914100 -410.00509 -410.00509 1.8653781 -1.587839 2.4908961 4.6930772 -410.00509 0 914200 -410.00509 -410.00509 0.26992499 -0.69004379 0.71017297 0.7896458 -410.00509 0 914300 -410.00509 -410.00509 0.20990735 0.41265613 0.19004065 0.027025264 -410.00509 0 914400 -410.00509 -410.00509 -0.00010271349 5.6097287e-05 -5.2813753e-05 -0.000311424 -410.00509 0 914500 -410.00509 -410.00509 -1.5918771e-06 -3.7004982e-06 1.9941869e-06 -3.0693201e-06 -410.00509 0 914600 -410.00509 -410.00509 -4.2855269e-09 1.9753206e-07 -4.2511947e-09 -2.0613744e-07 -410.00509 0 914668 -410.00509 -410.00509 1.9425588e-09 2.3955593e-09 1.8717486e-09 1.5603685e-09 -410.00509 0 Loop time of 0.757763 on 1 procs for 715 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.998486211 -410.005093004 -410.005093004 Force two-norm initial, final = 1.07634 3.2862e-12 Force max component initial, final = 1.02841 2.05121e-12 Final line search alpha, max atom move = 1 2.05121e-12 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63274 | 0.63274 | 0.63274 | 0.0 | 83.50 Neigh | 0.035707 | 0.035707 | 0.035707 | 0.0 | 4.71 Comm | 0.02307 | 0.02307 | 0.02307 | 0.0 | 3.04 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.00069094 | 0.00069094 | 0.00069094 | 0.0 | 0.09 Other | | 0.06539 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 81 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 914668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914668 -410.10507 -410.10507 -352.46439 94.454728 37.236102 -1189.084 -410.10507 0 914700 -410.11162 -410.11162 47.683356 22.851524 53.904805 66.293741 -410.11162 0 914800 -410.11205 -410.11205 -14.37265 -15.631044 -7.9998602 -19.487046 -410.11205 0 914900 -410.11205 -410.11205 0.93212934 1.1148584 -0.51873729 2.200267 -410.11205 0 915000 -410.11206 -410.11206 1.5727438 2.1143184 0.30398224 2.2999309 -410.11206 0 915100 -410.11206 -410.11206 -0.56580297 -1.3610928 0.20357703 -0.53989311 -410.11206 0 915200 -410.11206 -410.11206 -0.1611086 -0.20062396 -0.18040626 -0.10229557 -410.11206 0 915300 -410.11206 -410.11206 -0.038428686 0.011309221 0.012343821 -0.1389391 -410.11206 0 915400 -410.11206 -410.11206 -0.044562226 -0.033787575 -0.027893278 -0.072005825 -410.11206 0 915500 -410.11206 -410.11206 -0.00012047226 -1.583135e-05 -4.103999e-05 -0.00030454543 -410.11206 0 915592 -410.11206 -410.11206 -1.2948495e-06 -3.0711561e-06 -3.9518376e-06 3.1384452e-06 -410.11206 0 Loop time of 1.02629 on 1 procs for 924 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.105068232 -410.112056066 -410.112056066 Force two-norm initial, final = 1.06884 5.69261e-09 Force max component initial, final = 1.01836 3.38327e-09 Final line search alpha, max atom move = 1 3.38327e-09 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86545 | 0.86545 | 0.86545 | 0.0 | 84.33 Neigh | 0.047878 | 0.047878 | 0.047878 | 0.0 | 4.67 Comm | 0.029061 | 0.029061 | 0.029061 | 0.0 | 2.83 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00089383 | 0.00089383 | 0.00089383 | 0.0 | 0.09 Other | | 0.08283 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 915592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915592 -410.21544 -410.21544 -310.98298 90.196194 71.663911 -1094.809 -410.21544 0 915600 -410.22028 -410.22028 142.95068 180.80238 -65.269234 313.3189 -410.22028 0 915700 -410.22229 -410.22229 7.7611186 -12.763681 -15.74249 51.789527 -410.22229 0 915800 -410.22231 -410.22231 -0.11062671 -1.1330881 0.79073044 0.010477534 -410.22231 0 915900 -410.22231 -410.22231 -0.11899854 0.083446515 -0.15141067 -0.28903146 -410.22231 0 916000 -410.22231 -410.22231 -0.01440641 -0.024942003 -0.051267417 0.032990189 -410.22231 0 916100 -410.22231 -410.22231 -4.6463867e-05 -0.00060089829 -0.00034989847 0.00081140516 -410.22231 0 916200 -410.22231 -410.22231 -1.5322933e-06 6.8515499e-06 -1.9619056e-05 8.1706266e-06 -410.22231 0 916300 -410.22231 -410.22231 -8.8477218e-08 -8.208397e-08 -9.4698664e-08 -8.864902e-08 -410.22231 0 916381 -410.22231 -410.22231 -1.6050619e-09 6.6498046e-09 5.5926488e-09 -1.7057639e-08 -410.22231 0 Loop time of 0.885015 on 1 procs for 789 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.21543863 -410.222306715 -410.222306715 Force two-norm initial, final = 0.992159 1.64933e-11 Force max component initial, final = 0.937287 1.46068e-11 Final line search alpha, max atom move = 1 1.46068e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75761 | 0.75761 | 0.75761 | 0.0 | 85.60 Neigh | 0.03507 | 0.03507 | 0.03507 | 0.0 | 3.96 Comm | 0.023517 | 0.023517 | 0.023517 | 0.0 | 2.66 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.02 Modify | 0.00073338 | 0.00073338 | 0.00073338 | 0.0 | 0.08 Other | | 0.06792 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4266 ave 4266 max 4266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 916381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916381 -410.32324 -410.32324 -272.70249 66.989314 133.59253 -1018.6893 -410.32324 0 916400 -410.32838 -410.32838 183.71592 327.90314 1.7378717 221.50676 -410.32838 0 916500 -410.32902 -410.32902 3.1559482 7.0254471 7.1706347 -4.7282371 -410.32902 0 916600 -410.32903 -410.32903 -1.151377 -0.75402262 -1.2991923 -1.4009159 -410.32903 0 916700 -410.32904 -410.32904 -1.8735362 -3.0765612 -0.8583568 -1.6856905 -410.32904 0 916800 -410.32904 -410.32904 -0.98706298 -0.92504237 -1.4843322 -0.55181438 -410.32904 0 916900 -410.32904 -410.32904 -0.0074040597 0.013585153 -0.025172501 -0.010624831 -410.32904 0 917000 -410.32904 -410.32904 -0.0019675114 0.0025492567 -0.0020317291 -0.0064200618 -410.32904 0 917100 -410.32904 -410.32904 4.411262e-05 0.00010643745 0.00011734782 -9.1447409e-05 -410.32904 0 917200 -410.32904 -410.32904 6.5305059e-10 -7.2505759e-10 -1.6098703e-09 4.2940797e-09 -410.32904 0 917255 -410.32904 -410.32904 -9.6652449e-10 -1.8576859e-09 -2.4195295e-09 1.3776419e-09 -410.32904 0 Loop time of 1.01952 on 1 procs for 874 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.323237483 -410.329035835 -410.329035835 Force two-norm initial, final = 0.929246 3.40667e-12 Force max component initial, final = 0.871831 2.07005e-12 Final line search alpha, max atom move = 1 2.07005e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87245 | 0.87245 | 0.87245 | 0.0 | 85.57 Neigh | 0.040997 | 0.040997 | 0.040997 | 0.0 | 4.02 Comm | 0.026915 | 0.026915 | 0.026915 | 0.0 | 2.64 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.0008595 | 0.0008595 | 0.0008595 | 0.0 | 0.08 Other | | 0.07813 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4275 ave 4275 max 4275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 88 Dangerous builds = 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 : 917255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917255 -410.42067 -410.42067 -229.24307 -0.244174 184.32978 -871.8148 -410.42067 0 917300 -410.42527 -410.42527 6.205074 37.056188 -5.1547278 -13.286238 -410.42527 0 917400 -410.42544 -410.42544 -1.9433195 -0.66403772 -2.0687568 -3.097164 -410.42544 0 917500 -410.42544 -410.42544 0.040555652 -2.69659 0.088850817 2.7294061 -410.42544 0 917600 -410.42544 -410.42544 0.043868267 0.22537768 -0.24475898 0.1509861 -410.42544 0 917700 -410.42544 -410.42544 5.5207625e-05 -0.00087802734 0.00072817302 0.00031547719 -410.42544 0 917800 -410.42544 -410.42544 7.6772626e-05 0.00010337696 5.9803502e-05 6.7137414e-05 -410.42544 0 917875 -410.42544 -410.42544 -3.3468802e-08 9.7769306e-07 -3.4250193e-07 -7.3559754e-07 -410.42544 0 Loop time of 0.764515 on 1 procs for 620 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.420674304 -410.425439587 -410.425439587 Force two-norm initial, final = 0.806154 1.09852e-09 Force max component initial, final = 0.74594 8.36229e-10 Final line search alpha, max atom move = 1 8.36229e-10 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6209 | 0.6209 | 0.6209 | 0.0 | 81.21 Neigh | 0.042117 | 0.042117 | 0.042117 | 0.0 | 5.51 Comm | 0.021995 | 0.021995 | 0.021995 | 0.0 | 2.88 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.01 Modify | 0.0006845 | 0.0006845 | 0.0006845 | 0.0 | 0.09 Other | | 0.07871 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4276 ave 4276 max 4276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 917875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917875 -410.50171 -410.50171 -182.89927 -90.532131 238.99695 -697.16264 -410.50171 0 917900 -410.50436 -410.50436 56.742158 32.825059 105.42089 31.980525 -410.50436 0 918000 -410.50468 -410.50468 -2.6917017 -0.9662724 12.271996 -19.380829 -410.50468 0 918100 -410.50469 -410.50469 1.0201377 1.8798476 0.70563536 0.47493002 -410.50469 0 918200 -410.50469 -410.50469 0.97549411 1.269323 1.1071474 0.55001192 -410.50469 0 918300 -410.50469 -410.50469 -0.14134299 -0.53187314 0.32430568 -0.2164615 -410.50469 0 918400 -410.50469 -410.50469 0.68035336 0.75279632 0.45888941 0.82937433 -410.50469 0 918500 -410.50469 -410.50469 -0.13186347 0.19987766 -0.57056379 -0.024904281 -410.50469 0 918600 -410.50469 -410.50469 -0.10202921 -0.14420216 -0.12783028 -0.034055192 -410.50469 0 918700 -410.50469 -410.50469 -0.018150415 -0.083937172 0.0058936952 0.023592233 -410.50469 0 918800 -410.50469 -410.50469 -0.018973703 -0.050201844 -0.013628011 0.0069087456 -410.50469 0 918900 -410.50469 -410.50469 -0.0039544552 -0.0060409474 -0.0018753496 -0.0039470687 -410.50469 0 919000 -410.50469 -410.50469 7.8671306e-06 2.1312965e-05 -9.0005227e-06 1.1288949e-05 -410.50469 0 919100 -410.50469 -410.50469 -9.1920318e-08 -7.8066375e-08 -7.8548098e-08 -1.1914648e-07 -410.50469 0 919179 -410.50469 -410.50469 -5.1091821e-09 1.1055843e-08 -3.3760182e-09 -2.3007371e-08 -410.50469 0 Loop time of 1.42223 on 1 procs for 1304 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 = -410.501706118 -410.504691517 -410.504691517 Force two-norm initial, final = 0.670486 2.21463e-11 Force max component initial, final = 0.596362 1.96851e-11 Final line search alpha, max atom move = 1 1.96851e-11 Iterations, force evaluations = 1304 2608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2254 | 1.2254 | 1.2254 | 0.0 | 86.16 Neigh | 0.032888 | 0.032888 | 0.032888 | 0.0 | 2.31 Comm | 0.039446 | 0.039446 | 0.039446 | 0.0 | 2.77 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.02 Modify | 0.0012774 | 0.0012774 | 0.0012774 | 0.0 | 0.09 Other | | 0.123 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4277 ave 4277 max 4277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 67 Dangerous builds = 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 : 919179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919179 -410.55952 -410.55952 -165.55252 -220.36042 293.28166 -569.57879 -410.55952 0 919200 -410.56113 -410.56113 69.168926 36.890558 159.54077 11.075448 -410.56113 0 919300 -410.5613 -410.5613 -2.648969 -1.8835342 -4.6671921 -1.3961808 -410.5613 0 919400 -410.5613 -410.5613 -0.012503713 0.75734531 -0.12337352 -0.67148293 -410.5613 0 919500 -410.5613 -410.5613 -0.48707033 -0.26455422 -0.25605499 -0.94060179 -410.5613 0 919600 -410.5613 -410.5613 0.23981454 0.2214234 -0.00033293486 0.49835316 -410.5613 0 919700 -410.5613 -410.5613 0.0009321461 0.0066552268 -0.0068031977 0.0029444093 -410.5613 0 919800 -410.5613 -410.5613 0.00084468253 0.0012692855 0.0089213049 -0.0076565428 -410.5613 0 919900 -410.5613 -410.5613 5.866673e-05 7.371142e-05 9.3207185e-05 9.0815847e-06 -410.5613 0 920000 -410.5613 -410.5613 1.6772772e-10 -3.796526e-09 6.0754331e-09 -1.775724e-09 -410.5613 0 920100 -410.5613 -410.5613 1.7579035e-11 4.8849068e-10 -5.7524381e-10 1.3949023e-10 -410.5613 0 920157 -410.5613 -410.5613 -1.5292767e-09 7.8342332e-10 -1.3761305e-09 -3.9951228e-09 -410.5613 0 Loop time of 1.25224 on 1 procs for 978 steps with 116 atoms 83.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.559516403 -410.561300229 -410.561300229 Force two-norm initial, final = 0.600809 3.93053e-12 Force max component initial, final = 0.487152 3.41755e-12 Final line search alpha, max atom move = 1 3.41755e-12 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0996 | 1.0996 | 1.0996 | 0.0 | 87.81 Neigh | 0.023814 | 0.023814 | 0.023814 | 0.0 | 1.90 Comm | 0.033992 | 0.033992 | 0.033992 | 0.0 | 2.71 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.02 Modify | 0.0010531 | 0.0010531 | 0.0010531 | 0.0 | 0.08 Other | | 0.09355 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 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 : 920157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920157 -410.5919 -410.5919 -89.506008 -301.41687 340.90296 -308.00412 -410.5919 0 920200 -410.59248 -410.59248 5.402925 10.678304 -2.3430544 7.8735256 -410.59248 0 920300 -410.5925 -410.5925 0.15939922 1.3734715 -0.3030755 -0.59219836 -410.5925 0 920400 -410.5925 -410.5925 0.21537164 0.1874074 0.29919815 0.15950936 -410.5925 0 920500 -410.5925 -410.5925 0.0008347776 0.0011775271 0.00090121317 0.00042559249 -410.5925 0 920600 -410.5925 -410.5925 -6.3892744e-06 -5.8080535e-06 -5.5045013e-06 -7.8552685e-06 -410.5925 0 920700 -410.5925 -410.5925 1.3208218e-08 1.9622701e-08 2.0512923e-08 -5.1096888e-10 -410.5925 0 920783 -410.5925 -410.5925 -3.6826335e-09 -4.4095752e-09 -5.3212115e-09 -1.3171137e-09 -410.5925 0 Loop time of 0.994841 on 1 procs for 626 steps with 116 atoms 70.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.591895172 -410.592496604 -410.592496604 Force two-norm initial, final = 0.478193 6.98798e-12 Force max component initial, final = 0.291531 4.54883e-12 Final line search alpha, max atom move = 1 4.54883e-12 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83582 | 0.83582 | 0.83582 | 0.0 | 84.02 Neigh | 0.014245 | 0.014245 | 0.014245 | 0.0 | 1.43 Comm | 0.04444 | 0.04444 | 0.04444 | 0.0 | 4.47 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00071788 | 0.00071788 | 0.00071788 | 0.0 | 0.07 Other | | 0.09949 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 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 : 920783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920783 -410.5991 -410.5991 -21.407921 -364.0832 369.72757 -69.868132 -410.5991 0 920800 -410.59924 -410.59924 -7.1220995 1.8956254 -15.324846 -7.9370775 -410.59924 0 920900 -410.59925 -410.59925 -0.35090689 1.1763045 -0.84953156 -1.3794936 -410.59925 0 921000 -410.59925 -410.59925 0.13125378 -0.59814435 0.57178697 0.42011872 -410.59925 0 921100 -410.59925 -410.59925 0.3804373 0.34112583 0.6089985 0.19118756 -410.59925 0 921200 -410.59925 -410.59925 -0.22030059 -0.23205476 -0.16070487 -0.26814215 -410.59925 0 921300 -410.59925 -410.59925 0.0023845371 0.0016680101 0.00064672555 0.0048388756 -410.59925 0 921400 -410.59925 -410.59925 1.6768646e-06 -8.1222673e-06 6.422494e-06 6.7303671e-06 -410.59925 0 921500 -410.59925 -410.59925 9.7860278e-09 3.4293795e-09 2.3133167e-08 2.7955372e-09 -410.59925 0 921600 -410.59925 -410.59925 1.1301399e-08 9.1829308e-09 1.8074811e-08 6.6464538e-09 -410.59925 0 921665 -410.59925 -410.59925 -1.7746724e-09 -8.7536016e-09 -4.6646987e-09 8.0942831e-09 -410.59925 0 Loop time of 1.83464 on 1 procs for 882 steps with 116 atoms 51.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.599101968 -410.599245719 -410.599245719 Force two-norm initial, final = 0.448481 1.13467e-11 Force max component initial, final = 0.316159 7.48747e-12 Final line search alpha, max atom move = 1 7.48747e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5919 | 1.5919 | 1.5919 | 0.0 | 86.77 Neigh | 0.0072289 | 0.0072289 | 0.0072289 | 0.0 | 0.39 Comm | 0.055081 | 0.055081 | 0.055081 | 0.0 | 3.00 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.0009644 | 0.0009644 | 0.0009644 | 0.0 | 0.05 Other | | 0.1793 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 921665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921665 -410.5855 -410.5855 42.52862 -395.1946 381.32611 141.45434 -410.5855 0 921700 -410.58572 -410.58572 -4.4483841 -2.284696 -12.033025 0.97256816 -410.58572 0 921800 -410.58572 -410.58572 0.45063708 -0.43563199 1.5399668 0.24757642 -410.58572 0 921900 -410.58572 -410.58572 1.1469637 1.5610521 1.0004779 0.87936124 -410.58572 0 922000 -410.58572 -410.58572 0.42722336 0.48320683 0.5972139 0.20124935 -410.58572 0 922100 -410.58572 -410.58572 -0.0099119265 -0.015154249 -0.016156802 0.0015752714 -410.58572 0 922153 -410.58572 -410.58572 0.0065478297 0.012710413 0.0039449172 0.0029881588 -410.58572 0 Loop time of 0.653955 on 1 procs for 488 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.585498643 -410.585722953 -410.585722953 Force two-norm initial, final = 0.486792 1.27362e-05 Force max component initial, final = 0.337931 1.08728e-05 Final line search alpha, max atom move = 1 1.08728e-05 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54946 | 0.54946 | 0.54946 | 0.0 | 84.02 Neigh | 0.017095 | 0.017095 | 0.017095 | 0.0 | 2.61 Comm | 0.014949 | 0.014949 | 0.014949 | 0.0 | 2.29 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00047851 | 0.00047851 | 0.00047851 | 0.0 | 0.07 Other | | 0.07186 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4284 ave 4284 max 4284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 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 : 922153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922153 -410.55738 -410.55738 85.242048 -399.0225 369.5963 285.15235 -410.55738 0 922200 -410.55788 -410.55788 -2.2575834 -13.866543 2.6437848 4.4500078 -410.55788 0 922300 -410.5579 -410.5579 0.704873 1.1549445 1.0144852 -0.054810741 -410.5579 0 922400 -410.5579 -410.5579 -0.3712296 -1.0812103 -0.71126658 0.6787881 -410.5579 0 922500 -410.5579 -410.5579 -0.086848497 -0.012844784 -0.17593038 -0.071770321 -410.5579 0 922600 -410.5579 -410.5579 0.0010273627 0.0013142844 -0.0028494464 0.0046172502 -410.5579 0 922660 -410.5579 -410.5579 -0.0033020423 -0.0021174099 -0.0025721531 -0.0052165638 -410.5579 0 Loop time of 0.723907 on 1 procs for 507 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.557378869 -410.557896529 -410.557896529 Force two-norm initial, final = 0.531319 5.31234e-06 Force max component initial, final = 0.341215 4.46045e-06 Final line search alpha, max atom move = 1 4.46045e-06 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6328 | 0.6328 | 0.6328 | 0.0 | 87.41 Neigh | 0.012645 | 0.012645 | 0.012645 | 0.0 | 1.75 Comm | 0.021076 | 0.021076 | 0.021076 | 0.0 | 2.91 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.00061059 | 0.00061059 | 0.00061059 | 0.0 | 0.08 Other | | 0.05667 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4283 ave 4283 max 4283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 26 Dangerous builds = 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 : 922660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922660 -410.52149 -410.52149 111.81004 -371.52545 338.34358 368.612 -410.52149 0 922700 -410.52222 -410.52222 -27.800001 -22.749696 -42.016739 -18.633569 -410.52222 0 922800 -410.52225 -410.52225 -1.7790859 -1.084697 -1.0594887 -3.193072 -410.52225 0 922900 -410.52225 -410.52225 -0.20441556 -0.81539475 0.23107049 -0.028922419 -410.52225 0 923000 -410.52225 -410.52225 -0.32913959 -0.43597665 -0.44546573 -0.1059764 -410.52225 0 923100 -410.52225 -410.52225 -0.0083197959 0.031543239 0.014151847 -0.070654474 -410.52225 0 923137 -410.52225 -410.52225 -0.00092168595 0.0044428576 -0.004993715 -0.0022142004 -410.52225 0 Loop time of 0.545643 on 1 procs for 477 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.521493261 -410.522249289 -410.522249289 Force two-norm initial, final = 0.542804 9.29716e-06 Force max component initial, final = 0.317721 4.26994e-06 Final line search alpha, max atom move = 1 4.26994e-06 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46592 | 0.46592 | 0.46592 | 0.0 | 85.39 Neigh | 0.012582 | 0.012582 | 0.012582 | 0.0 | 2.31 Comm | 0.015849 | 0.015849 | 0.015849 | 0.0 | 2.90 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.02 Modify | 0.0005095 | 0.0005095 | 0.0005095 | 0.0 | 0.09 Other | | 0.05069 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 923137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923137 -410.48388 -410.48388 117.92673 -323.76682 291.78243 385.76459 -410.48388 0 923200 -410.48466 -410.48466 34.57839 17.234866 47.074844 39.425459 -410.48466 0 923300 -410.48467 -410.48467 -2.6756835 -2.8664268 -3.8192859 -1.3413378 -410.48467 0 923400 -410.48467 -410.48467 0.029613941 -0.0512612 0.085420715 0.05468231 -410.48467 0 923500 -410.48467 -410.48467 -0.00044181729 0.024973458 -0.048372482 0.022073572 -410.48467 0 923600 -410.48467 -410.48467 3.0680846e-06 1.3170029e-05 -1.526492e-05 1.1299145e-05 -410.48467 0 923700 -410.48467 -410.48467 -1.2244472e-07 -1.2143313e-07 3.6463845e-07 -6.1053947e-07 -410.48467 0 923800 -410.48467 -410.48467 2.5486377e-09 1.5567049e-09 6.4329117e-10 5.4459169e-09 -410.48467 0 923900 -410.48467 -410.48467 3.1025255e-09 -4.6854618e-10 1.1860869e-08 -2.0847468e-09 -410.48467 0 923983 -410.48467 -410.48467 1.1813e-10 -2.100477e-09 1.986406e-10 2.2562264e-09 -410.48467 0 Loop time of 1.04512 on 1 procs for 846 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 = -410.483879473 -410.484665903 -410.484665903 Force two-norm initial, final = 0.509085 3.23769e-12 Force max component initial, final = 0.329925 1.92944e-12 Final line search alpha, max atom move = 1 1.92944e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8826 | 0.8826 | 0.8826 | 0.0 | 84.45 Neigh | 0.036922 | 0.036922 | 0.036922 | 0.0 | 3.53 Comm | 0.029887 | 0.029887 | 0.029887 | 0.0 | 2.86 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.0010092 | 0.0010092 | 0.0010092 | 0.0 | 0.10 Other | | 0.09452 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 52 Dangerous builds = 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 : 923983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923983 -410.44924 -410.44924 107.79606 -261.40501 233.82133 350.97185 -410.44924 0 924000 -410.4498 -410.4498 -5.6598427 -4.7407299 -2.7836739 -9.4551242 -410.4498 0 924100 -410.44988 -410.44988 2.2141562 -1.0218856 1.5564564 6.1078977 -410.44988 0 924200 -410.44988 -410.44988 -1.0397251 -0.89576415 -1.5195826 -0.7038284 -410.44988 0 924300 -410.44988 -410.44988 -0.18598263 -0.050249101 -0.097363834 -0.41033497 -410.44988 0 924400 -410.44988 -410.44988 -0.0014831404 -0.0014389906 -0.0013569292 -0.0016535014 -410.44988 0 924447 -410.44988 -410.44988 1.5068559e-05 0.00014444148 0.0012557167 -0.0013549525 -410.44988 0 Loop time of 0.494918 on 1 procs for 464 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.449243774 -410.449877142 -410.449877142 Force two-norm initial, final = 0.435126 1.58781e-06 Force max component initial, final = 0.300195 1.15882e-06 Final line search alpha, max atom move = 1 1.15882e-06 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41512 | 0.41512 | 0.41512 | 0.0 | 83.88 Neigh | 0.025664 | 0.025664 | 0.025664 | 0.0 | 5.19 Comm | 0.014178 | 0.014178 | 0.014178 | 0.0 | 2.86 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00044847 | 0.00044847 | 0.00044847 | 0.0 | 0.09 Other | | 0.03942 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4280 ave 4280 max 4280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 50 Dangerous builds = 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 : 924447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924447 -410.42101 -410.42101 107.89254 -148.11122 176.32594 295.46291 -410.42101 0 924500 -410.42143 -410.42143 7.5036985 -7.8397559 29.166984 1.183867 -410.42143 0 924600 -410.42144 -410.42144 -0.064808548 -0.64835939 0.07548256 0.37845119 -410.42144 0 924700 -410.42144 -410.42144 -0.0043006287 0.11302723 0.18100911 -0.30693823 -410.42144 0 924800 -410.42144 -410.42144 -0.026858544 -0.043439032 -0.021799165 -0.015337437 -410.42144 0 924900 -410.42144 -410.42144 -2.2021475e-08 -1.2738545e-06 -4.9350077e-06 6.1427978e-06 -410.42144 0 925000 -410.42144 -410.42144 -4.0424899e-09 4.5703262e-09 -1.4025445e-08 -2.6723512e-09 -410.42144 0 925100 -410.42144 -410.42144 1.2084333e-09 -4.5222226e-09 1.7066211e-09 6.4409015e-09 -410.42144 0 925200 -410.42144 -410.42144 -7.7554918e-09 -6.0485333e-09 -9.3854896e-09 -7.8324524e-09 -410.42144 0 925286 -410.42144 -410.42144 -4.4364397e-09 -6.1605513e-09 -2.6820198e-09 -4.4667479e-09 -410.42144 0 Loop time of 0.79446 on 1 procs for 839 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.421012906 -410.421439532 -410.421439532 Force two-norm initial, final = 0.330087 7.08844e-12 Force max component initial, final = 0.252738 5.27079e-12 Final line search alpha, max atom move = 1 5.27079e-12 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68639 | 0.68639 | 0.68639 | 0.0 | 86.40 Neigh | 0.016144 | 0.016144 | 0.016144 | 0.0 | 2.03 Comm | 0.022975 | 0.022975 | 0.022975 | 0.0 | 2.89 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.10 Other | | 0.06804 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4279 ave 4279 max 4279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 925286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925286 -410.40303 -410.40303 115.45856 12.182627 116.41497 217.7781 -410.40303 0 925300 -410.40323 -410.40323 46.203405 26.907207 105.04465 6.6583611 -410.40323 0 925400 -410.40327 -410.40327 0.18329098 -0.018385559 0.26562682 0.30263166 -410.40327 0 925500 -410.40327 -410.40327 1.1957072 2.1578895 0.43030768 0.99892432 -410.40327 0 925600 -410.40327 -410.40327 0.090055809 -0.057898004 0.14835972 0.17970571 -410.40327 0 925700 -410.40327 -410.40327 0.01802796 0.026761786 0.018017539 0.0093045543 -410.40327 0 925800 -410.40327 -410.40327 0.0032671492 0.0038176078 0.0029124328 0.0030714071 -410.40327 0 925900 -410.40327 -410.40327 3.72699e-05 1.0518797e-05 -0.00012546749 0.00022675839 -410.40327 0 926000 -410.40327 -410.40327 3.2903225e-08 5.93832e-07 -4.7365368e-07 -2.146864e-08 -410.40327 0 926100 -410.40327 -410.40327 4.856883e-09 7.9163449e-09 9.8211621e-10 5.672188e-09 -410.40327 0 926200 -410.40327 -410.40327 1.3126052e-08 -2.2146876e-09 2.4582914e-08 1.700993e-08 -410.40327 0 926248 -410.40327 -410.40327 -4.7601029e-09 -2.0586504e-09 -3.87627e-09 -8.3453884e-09 -410.40327 0 Loop time of 1.1373 on 1 procs for 962 steps with 116 atoms 80.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.403033578 -410.403272505 -410.403272505 Force two-norm initial, final = 0.219568 8.39571e-12 Force max component initial, final = 0.186302 7.13924e-12 Final line search alpha, max atom move = 1 7.13924e-12 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0013 | 1.0013 | 1.0013 | 0.0 | 88.04 Neigh | 0.01368 | 0.01368 | 0.01368 | 0.0 | 1.20 Comm | 0.038528 | 0.038528 | 0.038528 | 0.0 | 3.39 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.00088668 | 0.00088668 | 0.00088668 | 0.0 | 0.08 Other | | 0.08271 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4293 ave 4293 max 4293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 926248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926248 -410.39608 -410.39608 13.574481 -28.97536 26.762444 42.936358 -410.39608 0 926300 -410.39612 -410.39612 5.2425676 -2.7927901 9.4148478 9.105645 -410.39612 0 926400 -410.39612 -410.39612 -0.21612972 -0.040706692 -0.10091096 -0.50677152 -410.39612 0 926500 -410.39612 -410.39612 -0.0060753564 0.1270631 -0.06551393 -0.079775243 -410.39612 0 926600 -410.39612 -410.39612 8.235642e-05 0.00060643977 0.0004499265 -0.00080929701 -410.39612 0 926700 -410.39612 -410.39612 2.6780002e-07 -8.0012967e-06 8.8357256e-06 -3.1028848e-08 -410.39612 0 926782 -410.39612 -410.39612 -1.0513064e-07 -9.5091342e-08 -8.0532781e-08 -1.397678e-07 -410.39612 0 Loop time of 0.544786 on 1 procs for 534 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.396084313 -410.396118737 -410.396118737 Force two-norm initial, final = 0.0542298 1.61222e-10 Force max component initial, final = 0.0367341 1.19577e-10 Final line search alpha, max atom move = 1 1.19577e-10 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47729 | 0.47729 | 0.47729 | 0.0 | 87.61 Neigh | 0.0056233 | 0.0056233 | 0.0056233 | 0.0 | 1.03 Comm | 0.014683 | 0.014683 | 0.014683 | 0.0 | 2.70 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00052094 | 0.00052094 | 0.00052094 | 0.0 | 0.10 Other | | 0.04658 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 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 : 926782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926782 -410.39878 -410.39878 -51.913388 32.88206 -59.580237 -129.04199 -410.39878 0 926800 -410.39883 -410.39883 0.75497576 -3.0850933 -7.5184252 12.868446 -410.39883 0 926900 -410.39884 -410.39884 -5.8246691 -6.6067656 -6.1090293 -4.7582124 -410.39884 0 927000 -410.39884 -410.39884 0.96854894 0.5802031 1.1679189 1.1575248 -410.39884 0 927100 -410.39884 -410.39884 -0.0048510945 0.11331898 0.052320517 -0.18019278 -410.39884 0 927200 -410.39884 -410.39884 -6.6544567e-06 -0.00013717872 -0.00065003161 0.00076724695 -410.39884 0 927212 -410.39884 -410.39884 2.7737277e-06 0.00063041203 -0.00052113013 -0.00010096071 -410.39884 0 Loop time of 0.491719 on 1 procs for 430 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.398784989 -410.398843686 -410.398843686 Force two-norm initial, final = 0.126979 7.1947e-07 Force max component initial, final = 0.110403 5.39312e-07 Final line search alpha, max atom move = 1 5.39312e-07 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43372 | 0.43372 | 0.43372 | 0.0 | 88.21 Neigh | 0.010172 | 0.010172 | 0.010172 | 0.0 | 2.07 Comm | 0.011665 | 0.011665 | 0.011665 | 0.0 | 2.37 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00039077 | 0.00039077 | 0.00039077 | 0.0 | 0.08 Other | | 0.03568 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4279 ave 4279 max 4279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 26 Dangerous builds = 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 : 927212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927212 -410.41242 -410.41242 -127.44392 -25.694469 -123.64955 -232.98775 -410.41242 0 927300 -410.41266 -410.41266 5.9048735 -16.235173 13.897851 20.051943 -410.41266 0 927400 -410.41266 -410.41266 -0.046498795 0.2340582 -0.028806156 -0.34474843 -410.41266 0 927500 -410.41266 -410.41266 -0.0011631324 -0.11292128 -0.30673849 0.41617038 -410.41266 0 927600 -410.41266 -410.41266 0.0015580181 0.0062492409 0.010229144 -0.011804331 -410.41266 0 927700 -410.41266 -410.41266 0.00011012187 0.00095915273 -0.00023906234 -0.00038972477 -410.41266 0 927800 -410.41266 -410.41266 2.7532972e-06 2.9262557e-06 2.5967231e-06 2.7369128e-06 -410.41266 0 927900 -410.41266 -410.41266 4.541753e-08 5.8157302e-08 3.158706e-08 4.6508227e-08 -410.41266 0 927920 -410.41266 -410.41266 5.7594515e-08 6.1828279e-08 4.6104979e-08 6.4850288e-08 -410.41266 0 Loop time of 1.06207 on 1 procs for 708 steps with 116 atoms 68.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.412419618 -410.412661863 -410.412661863 Force two-norm initial, final = 0.233948 8.97518e-11 Force max component initial, final = 0.199326 5.54805e-11 Final line search alpha, max atom move = 1 5.54805e-11 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92629 | 0.92629 | 0.92629 | 0.0 | 87.22 Neigh | 0.02527 | 0.02527 | 0.02527 | 0.0 | 2.38 Comm | 0.028218 | 0.028218 | 0.028218 | 0.0 | 2.66 Output | 0.0033593 | 0.0033593 | 0.0033593 | 0.0 | 0.32 Modify | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.07 Other | | 0.07821 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4280 ave 4280 max 4280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 54 Dangerous builds = 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 : 927920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927920 -410.4366 -410.4366 -91.117633 128.5366 -160.10035 -241.78914 -410.4366 0 928000 -410.43695 -410.43695 -14.04468 -2.3126199 -21.906407 -17.915012 -410.43695 0 928100 -410.43695 -410.43695 -1.0237808 -0.88901958 -0.62746913 -1.5548538 -410.43695 0 928200 -410.43695 -410.43695 -0.0051250501 -0.01570853 -0.0046798615 0.0050132412 -410.43695 0 928300 -410.43695 -410.43695 -0.0015106966 -0.0015801908 -0.0012265037 -0.0017253954 -410.43695 0 928351 -410.43695 -410.43695 0.0059991948 0.0044270786 0.0080486725 0.0055218333 -410.43695 0 Loop time of 0.756617 on 1 procs for 431 steps with 116 atoms 54.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.436600587 -410.436947834 -410.436947834 Force two-norm initial, final = 0.281098 9.17419e-06 Force max component initial, final = 0.206835 6.8851e-06 Final line search alpha, max atom move = 1 6.8851e-06 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60322 | 0.60322 | 0.60322 | 0.0 | 79.73 Neigh | 0.034437 | 0.034437 | 0.034437 | 0.0 | 4.55 Comm | 0.031349 | 0.031349 | 0.031349 | 0.0 | 4.14 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.05 Other | | 0.08714 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 928351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928351 -410.46719 -410.46719 -91.662316 246.98084 -216.65727 -305.31052 -410.46719 0 928400 -410.46772 -410.46772 4.5414358 24.728154 -19.3262 8.2223531 -410.46772 0 928500 -410.46774 -410.46774 0.28658899 0.46154413 -0.71260362 1.1108265 -410.46774 0 928600 -410.46774 -410.46774 0.33384874 0.051231084 -0.4564831 1.4067982 -410.46774 0 928700 -410.46774 -410.46774 0.48411279 0.61641834 0.16565541 0.67026461 -410.46774 0 928800 -410.46774 -410.46774 -0.054042769 -0.14220579 0.25961776 -0.27954028 -410.46774 0 928900 -410.46774 -410.46774 -0.0011912698 -0.0033543631 0.00011332974 -0.00033277604 -410.46774 0 929000 -410.46774 -410.46774 -8.4168089e-05 -0.0001502748 -4.3545074e-05 -5.8684396e-05 -410.46774 0 929034 -410.46774 -410.46774 -6.7904286e-06 -1.7583972e-05 1.3537368e-05 -1.6324681e-05 -410.46774 0 Loop time of 0.665433 on 1 procs for 683 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.467188985 -410.467740026 -410.467740026 Force two-norm initial, final = 0.394131 2.82854e-08 Force max component initial, final = 0.261155 1.50368e-08 Final line search alpha, max atom move = 1 1.50368e-08 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56967 | 0.56967 | 0.56967 | 0.0 | 85.61 Neigh | 0.015627 | 0.015627 | 0.015627 | 0.0 | 2.35 Comm | 0.019605 | 0.019605 | 0.019605 | 0.0 | 2.95 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00063968 | 0.00063968 | 0.00063968 | 0.0 | 0.10 Other | | 0.05977 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4283 ave 4283 max 4283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 929034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929034 -410.50078 -410.50078 -99.197665 305.6919 -269.3521 -333.93279 -410.50078 0 929100 -410.50145 -410.50145 -30.642245 0.095100166 -30.41021 -61.611626 -410.50145 0 929200 -410.50146 -410.50146 -1.9976594 -1.6714021 -2.5510425 -1.7705337 -410.50146 0 929300 -410.50146 -410.50146 -1.1353239 -2.340822 -0.58614472 -0.47900511 -410.50146 0 929400 -410.50146 -410.50146 -0.67707058 0.36281311 1.7506593 -4.1446841 -410.50146 0 929500 -410.50146 -410.50146 -0.0023439679 0.016006343 -0.0086885404 -0.014349707 -410.50146 0 929547 -410.50146 -410.50146 0.0055430705 0.007124823 0.0032774798 0.0062269085 -410.50146 0 Loop time of 0.49636 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 = -410.500778117 -410.501462254 -410.501462254 Force two-norm initial, final = 0.461573 8.58595e-06 Force max component initial, final = 0.285617 6.09191e-06 Final line search alpha, max atom move = 1 6.09191e-06 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4119 | 0.4119 | 0.4119 | 0.0 | 82.98 Neigh | 0.027152 | 0.027152 | 0.027152 | 0.0 | 5.47 Comm | 0.015047 | 0.015047 | 0.015047 | 0.0 | 3.03 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.000453 | 0.000453 | 0.000453 | 0.0 | 0.09 Other | | 0.04171 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4284 ave 4284 max 4284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 929547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929547 -410.5328 -410.5328 -98.446059 352.92176 -319.43908 -328.82086 -410.5328 0 929600 -410.53353 -410.53353 -0.50231953 0.79123201 3.1675364 -5.465727 -410.53353 0 929700 -410.53356 -410.53356 -1.5572728 -2.3859666 -1.0488045 -1.2370474 -410.53356 0 929800 -410.53356 -410.53356 0.25297075 0.75570831 0.23200778 -0.22880386 -410.53356 0 929900 -410.53356 -410.53356 0.00017851261 -0.018516774 0.028972429 -0.009920117 -410.53356 0 930000 -410.53356 -410.53356 0.00010706095 7.7631004e-05 0.00013246939 0.00011108246 -410.53356 0 930064 -410.53356 -410.53356 -2.5150625e-09 -8.727211e-08 2.6617919e-07 -1.8645227e-07 -410.53356 0 Loop time of 0.529978 on 1 procs for 517 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.532798756 -410.533556845 -410.533556845 Force two-norm initial, final = 0.504259 2.90063e-10 Force max component initial, final = 0.301835 2.27672e-10 Final line search alpha, max atom move = 1 2.27672e-10 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44434 | 0.44434 | 0.44434 | 0.0 | 83.84 Neigh | 0.022315 | 0.022315 | 0.022315 | 0.0 | 4.21 Comm | 0.016084 | 0.016084 | 0.016084 | 0.0 | 3.03 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00055337 | 0.00055337 | 0.00055337 | 0.0 | 0.10 Other | | 0.0466 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 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 : 930064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930064 -410.55881 -410.55881 -132.23149 354.26101 -371.406 -379.54949 -410.55881 0 930100 -410.55955 -410.55955 -22.001165 -44.602037 32.664271 -54.065729 -410.55955 0 930200 -410.55968 -410.55968 6.9531714 2.5380655 21.163642 -2.8421932 -410.55968 0 930300 -410.55969 -410.55969 1.3000951 2.1919147 2.627452 -0.9190816 -410.55969 0 930400 -410.55969 -410.55969 0.92703158 0.34625013 0.46137586 1.9734688 -410.55969 0 930500 -410.55969 -410.55969 0.18108682 1.1336275 0.024591794 -0.61495883 -410.55969 0 930600 -410.55969 -410.55969 -0.01055261 0.031849636 -0.02176466 -0.041742806 -410.55969 0 930700 -410.55969 -410.55969 4.4475782e-05 6.8169013e-06 0.00057540412 -0.00044879368 -410.55969 0 930800 -410.55969 -410.55969 3.6362613e-08 -4.7326343e-07 -3.3222157e-07 9.1457285e-07 -410.55969 0 930900 -410.55969 -410.55969 3.579875e-08 5.8115644e-08 3.6370505e-08 1.2910101e-08 -410.55969 0 930961 -410.55969 -410.55969 3.9511046e-09 4.3792052e-09 5.1281748e-09 2.3459337e-09 -410.55969 0 Loop time of 0.900112 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 = -410.558808805 -410.559686217 -410.559686217 Force two-norm initial, final = 0.552851 6.86713e-12 Force max component initial, final = 0.324573 4.38576e-12 Final line search alpha, max atom move = 1 4.38576e-12 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74564 | 0.74564 | 0.74564 | 0.0 | 82.84 Neigh | 0.047781 | 0.047781 | 0.047781 | 0.0 | 5.31 Comm | 0.027687 | 0.027687 | 0.027687 | 0.0 | 3.08 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.02 Modify | 0.0008707 | 0.0008707 | 0.0008707 | 0.0 | 0.10 Other | | 0.07797 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4287 ave 4287 max 4287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19450 ave 19450 max 19450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19450 Ave neighs/atom = 167.672 Neighbor list builds = 110 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 930961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930961 -410.57347 -410.57347 -90.465993 364.28588 -389.69701 -245.98686 -410.57347 0 931000 -410.57386 -410.57386 18.265238 17.020732 -8.8076349 46.582616 -410.57386 0 931100 -410.57391 -410.57391 -3.1623584 1.3370483 -5.6139429 -5.2101806 -410.57391 0 931200 -410.57392 -410.57392 1.4302666 6.3737937 0.30221468 -2.3852085 -410.57392 0 931300 -410.57392 -410.57392 0.16105146 0.49654827 -0.11003228 0.096638388 -410.57392 0 931400 -410.57392 -410.57392 -0.030386549 0.015476461 -0.029071277 -0.07756483 -410.57392 0 931500 -410.57392 -410.57392 -0.00020161981 9.3043658e-05 -0.00070538847 7.4853732e-06 -410.57392 0 931600 -410.57392 -410.57392 3.4741564e-05 3.9463356e-05 2.827561e-05 3.6485724e-05 -410.57392 0 931700 -410.57392 -410.57392 5.072353e-08 7.0449459e-08 1.105368e-06 -1.0236468e-06 -410.57392 0 931800 -410.57392 -410.57392 3.2115766e-09 -2.7610025e-09 7.9733216e-09 4.4224108e-09 -410.57392 0 931861 -410.57392 -410.57392 -1.017617e-09 -1.3293989e-09 -1.8774277e-09 1.5397553e-10 -410.57392 0 Loop time of 0.891129 on 1 procs for 900 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 = -410.573466252 -410.573917563 -410.573917563 Force two-norm initial, final = 0.505352 2.43558e-12 Force max component initial, final = 0.333199 1.60556e-12 Final line search alpha, max atom move = 1 1.60556e-12 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76241 | 0.76241 | 0.76241 | 0.0 | 85.56 Neigh | 0.021289 | 0.021289 | 0.021289 | 0.0 | 2.39 Comm | 0.026361 | 0.026361 | 0.026361 | 0.0 | 2.96 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.0008812 | 0.0008812 | 0.0008812 | 0.0 | 0.10 Other | | 0.08002 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4279 ave 4279 max 4279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 48 Dangerous builds = 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 : 931861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931861 -410.56911 -410.56911 59.188584 401.90307 -368.33408 143.99676 -410.56911 0 931900 -410.56932 -410.56932 -29.904929 -20.26239 -16.718852 -52.733546 -410.56932 0 932000 -410.56934 -410.56934 -0.25332666 -1.5562496 0.4438665 0.3524031 -410.56934 0 932100 -410.56934 -410.56934 0.47478579 0.626308 0.58591903 0.21213035 -410.56934 0 932200 -410.56934 -410.56934 0.37378337 0.68289177 0.54820136 -0.10974303 -410.56934 0 932300 -410.56934 -410.56934 0.28943174 -0.4468314 0.84309868 0.47202795 -410.56934 0 932400 -410.56934 -410.56934 -0.15155894 -0.12015989 -0.21071588 -0.12380104 -410.56934 0 932500 -410.56934 -410.56934 0.0018375285 -0.13592122 0.057573154 0.08386065 -410.56934 0 932600 -410.56934 -410.56934 -0.0020950321 -0.0029239893 2.5858482e-05 -0.0033869656 -410.56934 0 932691 -410.56934 -410.56934 -0.00024255217 -0.0003063514 -0.0002268735 -0.00019443159 -410.56934 0 Loop time of 0.822346 on 1 procs for 830 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 = -410.569111862 -410.569338648 -410.569338648 Force two-norm initial, final = 0.483375 5.38886e-07 Force max component initial, final = 0.343607 2.61843e-07 Final line search alpha, max atom move = 1 2.61843e-07 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71017 | 0.71017 | 0.71017 | 0.0 | 86.36 Neigh | 0.015403 | 0.015403 | 0.015403 | 0.0 | 1.87 Comm | 0.023556 | 0.023556 | 0.023556 | 0.0 | 2.86 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00080371 | 0.00080371 | 0.00080371 | 0.0 | 0.10 Other | | 0.07229 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 932691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932691 -410.54094 -410.54094 172.19316 378.58495 -339.54297 477.53748 -410.54094 0 932700 -410.5416 -410.5416 -71.763908 57.924577 -309.1716 35.955297 -410.5416 0 932800 -410.54192 -410.54192 3.9290282 2.4341643 6.5732064 2.779714 -410.54192 0 932900 -410.54192 -410.54192 1.4616238 -0.044061518 -0.43757261 4.8665056 -410.54192 0 933000 -410.54192 -410.54192 0.74254657 0.48360372 -0.12300118 1.8670372 -410.54192 0 933100 -410.54192 -410.54192 3.8076836 2.9736595 3.8918479 4.5575433 -410.54192 0 933200 -410.54192 -410.54192 -0.12536325 -0.092206864 -0.21578278 -0.068100098 -410.54192 0 933300 -410.54192 -410.54192 -0.048485777 0.00029516518 -0.0078685917 -0.1378839 -410.54192 0 933400 -410.54192 -410.54192 -0.032388983 -0.06493528 -0.017618372 -0.014613297 -410.54192 0 933500 -410.54192 -410.54192 -7.2545884e-06 -3.1738281e-05 -9.8534489e-05 0.000108509 -410.54192 0 933600 -410.54192 -410.54192 -3.4763111e-06 1.9843105e-05 -2.2061414e-05 -8.2106251e-06 -410.54192 0 933639 -410.54192 -410.54192 -2.9785631e-06 5.3901941e-07 -5.3827119e-06 -4.0919967e-06 -410.54192 0 Loop time of 0.908613 on 1 procs for 948 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 = -410.540941048 -410.541921908 -410.541921908 Force two-norm initial, final = 0.604988 5.904e-09 Force max component initial, final = 0.408286 4.60429e-09 Final line search alpha, max atom move = 1 4.60429e-09 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78622 | 0.78622 | 0.78622 | 0.0 | 86.53 Neigh | 0.014978 | 0.014978 | 0.014978 | 0.0 | 1.65 Comm | 0.026038 | 0.026038 | 0.026038 | 0.0 | 2.87 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.02 Modify | 0.00090098 | 0.00090098 | 0.00090098 | 0.0 | 0.10 Other | | 0.08027 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4277 ave 4277 max 4277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 32 Dangerous builds = 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 : 933639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933639 -410.48863 -410.48863 211.06733 266.31037 -296.33402 663.22565 -410.48863 0 933700 -410.49074 -410.49074 23.226822 26.017418 24.795413 18.867637 -410.49074 0 933800 -410.4908 -410.4908 2.7280541 2.764368 2.6032929 2.8165014 -410.4908 0 933900 -410.49081 -410.49081 -0.74031874 -0.77751493 -0.96248896 -0.48095234 -410.49081 0 934000 -410.49081 -410.49081 -0.092671907 -0.094271227 -0.10375428 -0.079990209 -410.49081 0 934100 -410.49081 -410.49081 0.0025747978 0.032882377 -0.014719689 -0.010438294 -410.49081 0 934200 -410.49081 -410.49081 0.00020781123 0.00049010509 -7.2717875e-05 0.00020604647 -410.49081 0 934222 -410.49081 -410.49081 1.5152171e-05 2.4112794e-05 -1.5045347e-07 2.1494172e-05 -410.49081 0 Loop time of 0.59261 on 1 procs for 583 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 = -410.48863474 -410.490807428 -410.490807428 Force two-norm initial, final = 0.683104 1.41687e-07 Force max component initial, final = 0.567128 4.32184e-08 Final line search alpha, max atom move = 1 4.32184e-08 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48879 | 0.48879 | 0.48879 | 0.0 | 82.48 Neigh | 0.03553 | 0.03553 | 0.03553 | 0.0 | 6.00 Comm | 0.017972 | 0.017972 | 0.017972 | 0.0 | 3.03 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.02 Modify | 0.00054264 | 0.00054264 | 0.00054264 | 0.0 | 0.09 Other | | 0.04965 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4276 ave 4276 max 4276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 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 : 934222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934222 -410.41353 -410.41353 229.93694 141.42537 -260.80423 809.18968 -410.41353 0 934300 -410.41686 -410.41686 -1.0824302 5.3790478 -10.713836 2.087497 -410.41686 0 934400 -410.41686 -410.41686 1.2579339 2.0567562 -1.5137221 3.2307675 -410.41686 0 934500 -410.41686 -410.41686 0.49197738 -0.11894479 0.81949581 0.77538112 -410.41686 0 934600 -410.41686 -410.41686 -0.036309373 0.23812357 -0.3360274 -0.011024296 -410.41686 0 934700 -410.41686 -410.41686 -2.4272751e-05 0.00052072239 -0.0057454775 0.0051519368 -410.41686 0 934800 -410.41686 -410.41686 -2.5364939e-06 1.340806e-05 -8.6707725e-06 -1.2346769e-05 -410.41686 0 934900 -410.41686 -410.41686 -1.6039804e-07 -7.2070603e-07 -9.8622282e-07 1.2257347e-06 -410.41686 0 935000 -410.41686 -410.41686 1.2788158e-09 1.0246566e-09 -5.4484415e-10 3.356635e-09 -410.41686 0 935100 -410.41686 -410.41686 -4.3815559e-09 -5.4004769e-09 -6.0448559e-11 -7.6837423e-09 -410.41686 0 935178 -410.41686 -410.41686 -7.1436854e-09 -6.858989e-09 -6.1270358e-09 -8.4450316e-09 -410.41686 0 Loop time of 0.888452 on 1 procs for 956 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 = -410.413528823 -410.416863707 -410.416863707 Force two-norm initial, final = 0.772856 1.07988e-11 Force max component initial, final = 0.692072 7.22117e-12 Final line search alpha, max atom move = 1 7.22117e-12 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76446 | 0.76446 | 0.76446 | 0.0 | 86.04 Neigh | 0.020897 | 0.020897 | 0.020897 | 0.0 | 2.35 Comm | 0.025589 | 0.025589 | 0.025589 | 0.0 | 2.88 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.0008328 | 0.0008328 | 0.0008328 | 0.0 | 0.09 Other | | 0.07651 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4275 ave 4275 max 4275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 50 Dangerous builds = 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 : 935178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935178 -410.31951 -410.31951 289.99186 47.188582 -206.82071 1029.6077 -410.31951 0 935200 -410.32411 -410.32411 -8.635759 -23.892107 -23.857004 21.841834 -410.32411 0 935300 -410.32462 -410.32462 -0.8024473 -0.24261298 -0.50679047 -1.6579384 -410.32462 0 935400 -410.32462 -410.32462 -0.37340447 1.1894478 -0.56574914 -1.743912 -410.32462 0 935500 -410.32462 -410.32462 0.35017124 -0.16358426 0.40243063 0.81166734 -410.32462 0 935600 -410.32462 -410.32462 -0.004816159 -0.069809286 -0.042012285 0.097373094 -410.32462 0 935700 -410.32462 -410.32462 0.0046455101 0.039064649 -0.004274852 -0.020853267 -410.32462 0 935800 -410.32462 -410.32462 0.00026510627 0.0024608346 -0.012240609 0.010575094 -410.32462 0 935900 -410.32462 -410.32462 9.014466e-08 -9.2690246e-06 -8.03889e-06 1.7578349e-05 -410.32462 0 936000 -410.32462 -410.32462 -2.0058515e-08 2.4651443e-07 6.0819016e-07 -9.1488013e-07 -410.32462 0 936053 -410.32462 -410.32462 2.0600687e-08 -2.3089492e-08 1.6774488e-08 6.8117066e-08 -410.32462 0 Loop time of 0.851374 on 1 procs for 875 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 = -410.319512627 -410.324618855 -410.324618855 Force two-norm initial, final = 0.945538 6.98592e-11 Force max component initial, final = 0.880742 5.82534e-11 Final line search alpha, max atom move = 1 5.82534e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.718 | 0.718 | 0.718 | 0.0 | 84.33 Neigh | 0.034788 | 0.034788 | 0.034788 | 0.0 | 4.09 Comm | 0.025281 | 0.025281 | 0.025281 | 0.0 | 2.97 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.00080752 | 0.00080752 | 0.00080752 | 0.0 | 0.09 Other | | 0.07232 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4266 ave 4266 max 4266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 78 Dangerous builds = 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 : 936053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936053 -410.21442 -410.21442 358.14271 -36.07186 -135.20536 1245.7054 -410.21442 0 936100 -410.22136 -410.22136 -30.70806 -26.638809 -31.42374 -34.06163 -410.22136 0 936200 -410.22155 -410.22155 4.1464412 4.4420198 1.2676485 6.7296551 -410.22155 0 936300 -410.22156 -410.22156 2.1389209 1.3515806 4.357789 0.70739301 -410.22156 0 936400 -410.22156 -410.22156 0.89409426 1.2096651 1.3766349 0.095982759 -410.22156 0 936500 -410.22156 -410.22156 0.14527301 0.50403103 0.11607625 -0.18428824 -410.22156 0 936600 -410.22156 -410.22156 -0.0015855245 -0.002548238 -0.0014304998 -0.00077783567 -410.22156 0 936700 -410.22156 -410.22156 -4.0714289e-05 -3.0545839e-05 -4.6831932e-05 -4.4765095e-05 -410.22156 0 936800 -410.22156 -410.22156 -9.588374e-07 -7.5424575e-07 -1.0922023e-06 -1.0300641e-06 -410.22156 0 936900 -410.22156 -410.22156 -4.6180571e-09 -2.9523531e-09 7.5528382e-09 -1.8454656e-08 -410.22156 0 937000 -410.22156 -410.22156 -1.2359324e-09 6.2589091e-10 -2.16413e-09 -2.169558e-09 -410.22156 0 937046 -410.22156 -410.22156 -3.6441928e-09 -5.410176e-09 -3.8931676e-09 -1.6292348e-09 -410.22156 0 Loop time of 1.0188 on 1 procs for 993 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.214417244 -410.221560068 -410.221560068 Force two-norm initial, final = 1.12412 7.43873e-12 Force max component initial, final = 1.06584 4.63155e-12 Final line search alpha, max atom move = 1 4.63155e-12 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84186 | 0.84186 | 0.84186 | 0.0 | 82.63 Neigh | 0.037379 | 0.037379 | 0.037379 | 0.0 | 3.67 Comm | 0.028418 | 0.028418 | 0.028418 | 0.0 | 2.79 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.00093555 | 0.00093555 | 0.00093555 | 0.0 | 0.09 Other | | 0.11 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4265 ave 4265 max 4265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 70 Dangerous builds = 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 : 937046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937046 -410.10732 -410.10732 384.13506 -66.335373 -81.181432 1299.922 -410.10732 0 937100 -410.1145 -410.1145 32.871376 34.803886 24.782085 39.028156 -410.1145 0 937200 -410.11478 -410.11478 3.2954666 2.9265198 1.5868862 5.3729938 -410.11478 0 937300 -410.11478 -410.11478 1.7286711 1.0612199 2.8146526 1.3101408 -410.11478 0 937400 -410.11479 -410.11479 -9.4371535 -7.6762601 6.8310531 -27.466253 -410.11479 0 937500 -410.11479 -410.11479 0.039576243 0.04058425 0.044517211 0.033627268 -410.11479 0 937600 -410.11479 -410.11479 2.6261362e-06 -2.1821678e-05 -0.00010805272 0.00013775281 -410.11479 0 937689 -410.11479 -410.11479 4.2526701e-08 -1.4577724e-07 2.1350342e-07 5.9853928e-08 -410.11479 0 Loop time of 1.41245 on 1 procs for 643 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.107322496 -410.114788146 -410.114788146 Force two-norm initial, final = 1.17059 2.46443e-10 Force max component initial, final = 1.1126 1.82801e-10 Final line search alpha, max atom move = 1 1.82801e-10 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1577 | 1.1577 | 1.1577 | 0.0 | 81.97 Neigh | 0.080415 | 0.080415 | 0.080415 | 0.0 | 5.69 Comm | 0.037732 | 0.037732 | 0.037732 | 0.0 | 2.67 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.012923 | 0.012923 | 0.012923 | 0.0 | 0.91 Other | | 0.1235 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 100 Dangerous builds = 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 : 937689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937689 -410.00312 -410.00312 393.9159 -79.108058 -38.787621 1299.6434 -410.00312 0 937700 -410.00928 -410.00928 -44.248872 -30.109349 -44.439117 -58.198151 -410.00928 0 937800 -410.01051 -410.01051 -24.308338 -10.730185 -40.071247 -22.123582 -410.01051 0 937900 -410.01052 -410.01052 -1.5887848 -1.2154559 0.7388743 -4.2897728 -410.01052 0 938000 -410.01052 -410.01052 0.73447274 -0.3389844 2.6342713 -0.091868727 -410.01052 0 938100 -410.01052 -410.01052 0.27441527 0.22310242 0.20664466 0.39349873 -410.01052 0 938127 -410.01052 -410.01052 0.007617779 -0.0032941776 0.0025994241 0.02354809 -410.01052 0 Loop time of 0.815947 on 1 procs for 438 steps with 116 atoms 55.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.003122412 -410.010516316 -410.010516316 Force two-norm initial, final = 1.16941 2.66173e-05 Force max component initial, final = 1.11272 2.01574e-05 Final line search alpha, max atom move = 1 2.01574e-05 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62381 | 0.62381 | 0.62381 | 0.0 | 76.45 Neigh | 0.061692 | 0.061692 | 0.061692 | 0.0 | 7.56 Comm | 0.030661 | 0.030661 | 0.030661 | 0.0 | 3.76 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.01 Modify | 0.00041437 | 0.00041437 | 0.00041437 | 0.0 | 0.05 Other | | 0.09927 | | | 12.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 938127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938127 -409.90635 -409.90635 353.07267 -145.83573 -32.521206 1237.5749 -409.90635 0 938200 -409.91281 -409.91281 3.14007 -7.4401538 8.3593446 8.5010192 -409.91281 0 938300 -409.9129 -409.9129 -0.19665626 0.65672243 0.92904824 -2.1757394 -409.9129 0 938400 -409.91291 -409.91291 -0.16752347 -0.099657974 -0.22933971 -0.17357272 -409.91291 0 938500 -409.91291 -409.91291 0.0038750236 0.063668949 -0.083336599 0.031292721 -409.91291 0 938600 -409.91291 -409.91291 1.6664364e-06 1.0273931e-05 -8.889823e-06 3.6152015e-06 -409.91291 0 938700 -409.91291 -409.91291 1.3074593e-07 -3.5828446e-07 4.7698361e-08 7.0282388e-07 -409.91291 0 938768 -409.91291 -409.91291 1.0876787e-08 1.2427183e-08 1.0600154e-08 9.6030238e-09 -409.91291 0 Loop time of 0.663951 on 1 procs for 641 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.906347005 -409.912905506 -409.912905506 Force two-norm initial, final = 1.11739 1.79288e-11 Force max component initial, final = 1.05995 1.06492e-11 Final line search alpha, max atom move = 1 1.06492e-11 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55555 | 0.55555 | 0.55555 | 0.0 | 83.67 Neigh | 0.035308 | 0.035308 | 0.035308 | 0.0 | 5.32 Comm | 0.019287 | 0.019287 | 0.019287 | 0.0 | 2.90 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.02 Modify | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.09 Other | | 0.05309 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4279 ave 4279 max 4279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 76 Dangerous builds = 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 : 938768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938768 -409.92052 -409.92052 -24.866027 -3.1828941 22.698412 -94.113599 -409.92052 0 938800 -409.92055 -409.92055 0.95206456 2.1990212 -0.94486423 1.6020367 -409.92055 0 938900 -409.92056 -409.92056 0.0059315507 0.25477604 -0.06452537 -0.17245601 -409.92056 0 939000 -409.92056 -409.92056 -0.024269889 -0.0089980314 -0.094109729 0.030298095 -409.92056 0 939100 -409.92056 -409.92056 -0.012399454 -0.016367178 -0.014526971 -0.006304213 -409.92056 0 939200 -409.92056 -409.92056 4.4975996e-08 -5.8221727e-08 1.6502196e-07 2.8127756e-08 -409.92056 0 939300 -409.92056 -409.92056 -5.7178909e-09 -3.2244249e-09 -8.4612392e-09 -5.4680087e-09 -409.92056 0 939363 -409.92056 -409.92056 1.6467181e-10 -6.1805223e-10 9.552576e-10 1.5681008e-10 -409.92056 0 Loop time of 0.581976 on 1 procs for 595 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.920515626 -409.920556491 -409.920556491 Force two-norm initial, final = 0.086647 3.64321e-12 Force max component initial, final = 0.0806325 1.11664e-12 Final line search alpha, max atom move = 1 1.11664e-12 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51434 | 0.51434 | 0.51434 | 0.0 | 88.38 Neigh | 0.0050685 | 0.0050685 | 0.0050685 | 0.0 | 0.87 Comm | 0.014862 | 0.014862 | 0.014862 | 0.0 | 2.55 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00049901 | 0.00049901 | 0.00049901 | 0.0 | 0.09 Other | | 0.0471 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 939363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939363 -409.82652 -409.82652 304.88565 -190.22943 -21.82129 1126.7077 -409.82652 0 939400 -409.83167 -409.83167 -42.503386 -12.474309 -163.07796 48.042105 -409.83167 0 939500 -409.8319 -409.8319 -8.8206761 5.7950913 -5.8910325 -26.366087 -409.8319 0 939600 -409.83191 -409.83191 0.38681503 1.1832226 -0.2815051 0.2587276 -409.83191 0 939700 -409.83191 -409.83191 -0.18144948 -0.14939134 -0.047600344 -0.34735675 -409.83191 0 939800 -409.83191 -409.83191 2.6838863e-05 0.00019617784 -0.00031717496 0.00020151371 -409.83191 0 939877 -409.83191 -409.83191 -3.2636621e-07 -2.2841834e-06 9.2713586e-07 3.7794886e-07 -409.83191 0 Loop time of 0.51204 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 = -409.826521218 -409.831911591 -409.831911591 Force two-norm initial, final = 1.02296 9.43742e-09 Force max component initial, final = 0.96529 2.58321e-09 Final line search alpha, max atom move = 1 2.58321e-09 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41605 | 0.41605 | 0.41605 | 0.0 | 81.25 Neigh | 0.039181 | 0.039181 | 0.039181 | 0.0 | 7.65 Comm | 0.015559 | 0.015559 | 0.015559 | 0.0 | 3.04 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00045466 | 0.00045466 | 0.00045466 | 0.0 | 0.09 Other | | 0.04071 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 92 Dangerous builds = 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 : 939877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939877 -409.74927 -409.74927 272.58422 -180.06623 -6.2003078 1004.0192 -409.74927 0 939900 -409.75311 -409.75311 2.5093733 -8.6650922 -2.8009345 18.994147 -409.75311 0 940000 -409.7535 -409.7535 17.777463 10.266883 28.84663 14.218875 -409.7535 0 940100 -409.7535 -409.7535 0.29337276 2.5906351 -7.0425153 5.3319984 -409.7535 0 940200 -409.7535 -409.7535 -0.53099147 -0.79179244 -0.74660861 -0.054573362 -409.7535 0 940300 -409.7535 -409.7535 -0.016948991 -0.01823224 -0.051558095 0.018943363 -409.7535 0 940400 -409.7535 -409.7535 -0.0028517518 0.027755009 -0.0016829214 -0.034627343 -409.7535 0 940500 -409.7535 -409.7535 0.00098219913 0.00093518262 0.00082417305 0.0011872417 -409.7535 0 940600 -409.7535 -409.7535 -9.1962129e-08 4.3519501e-06 6.625023e-07 -5.2903388e-06 -409.7535 0 940655 -409.7535 -409.7535 2.3636097e-08 6.8362185e-09 2.824856e-08 3.5823512e-08 -409.7535 0 Loop time of 0.721924 on 1 procs for 778 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.749267081 -409.753499451 -409.753499451 Force two-norm initial, final = 0.912354 4.07748e-11 Force max component initial, final = 0.860438 3.06965e-11 Final line search alpha, max atom move = 1 3.06965e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6164 | 0.6164 | 0.6164 | 0.0 | 85.38 Neigh | 0.024574 | 0.024574 | 0.024574 | 0.0 | 3.40 Comm | 0.020449 | 0.020449 | 0.020449 | 0.0 | 2.83 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.02 Modify | 0.00068474 | 0.00068474 | 0.00068474 | 0.0 | 0.09 Other | | 0.05968 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 940655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940655 -409.68358 -409.68358 243.65647 -154.85142 19.441127 866.3797 -409.68358 0 940700 -409.68665 -409.68665 -9.6344341 32.161792 -15.541187 -45.523907 -409.68665 0 940800 -409.68675 -409.68675 0.70195478 1.3675685 -0.15646261 0.89475844 -409.68675 0 940900 -409.68675 -409.68675 -0.56197983 -2.0306321 0.90653871 -0.56184606 -409.68675 0 941000 -409.68675 -409.68675 -0.12275232 -0.5631969 -0.55255425 0.74749419 -409.68675 0 941100 -409.68675 -409.68675 0.23881562 0.26431441 0.2654991 0.18663336 -409.68675 0 941200 -409.68675 -409.68675 -0.05990309 -0.031196198 -0.021392402 -0.12712067 -409.68675 0 941300 -409.68675 -409.68675 0.00061109814 -0.00020677578 0.00036523357 0.0016748366 -409.68675 0 941400 -409.68675 -409.68675 -3.1411049e-05 -3.5917962e-05 -3.8286746e-06 -5.4486512e-05 -409.68675 0 941500 -409.68675 -409.68675 -1.2273771e-07 9.4679779e-08 -3.5829843e-07 -1.0459447e-07 -409.68675 0 941531 -409.68675 -409.68675 -6.8132083e-09 -2.770097e-09 -1.0090568e-08 -7.5789599e-09 -409.68675 0 Loop time of 0.987663 on 1 procs for 876 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.683583218 -409.68674723 -409.68674723 Force two-norm initial, final = 0.786943 1.16441e-11 Force max component initial, final = 0.742688 8.65176e-12 Final line search alpha, max atom move = 1 8.65176e-12 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81892 | 0.81892 | 0.81892 | 0.0 | 82.92 Neigh | 0.030268 | 0.030268 | 0.030268 | 0.0 | 3.06 Comm | 0.052191 | 0.052191 | 0.052191 | 0.0 | 5.28 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00078654 | 0.00078654 | 0.00078654 | 0.0 | 0.08 Other | | 0.08535 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19524 ave 19524 max 19524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19524 Ave neighs/atom = 168.31 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 : 941531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941531 -409.6308 -409.6308 221.37736 -115.81553 60.945559 719.00203 -409.6308 0 941600 -409.63295 -409.63295 37.275146 58.587859 23.138829 30.09875 -409.63295 0 941700 -409.63298 -409.63298 5.1907895 0.66682942 0.846761 14.058778 -409.63298 0 941800 -409.63298 -409.63298 0.71174566 1.7858864 -1.2607775 1.6101281 -409.63298 0 941900 -409.63298 -409.63298 0.38427013 0.75062751 0.26708052 0.13510235 -409.63298 0 942000 -409.63298 -409.63298 0.00082198886 0.026638013 -0.010289181 -0.013882866 -409.63298 0 942100 -409.63298 -409.63298 0.00016836775 0.00025392975 0.0006594048 -0.00040823128 -409.63298 0 942200 -409.63298 -409.63298 2.4970619e-06 2.925868e-06 2.351942e-06 2.2133756e-06 -409.63298 0 942300 -409.63298 -409.63298 -1.4227476e-09 -7.7297531e-09 -4.257278e-09 7.7187884e-09 -409.63298 0 942334 -409.63298 -409.63298 -5.4660546e-09 -1.3139915e-08 -2.2287539e-09 -1.0294946e-09 -409.63298 0 Loop time of 0.840896 on 1 procs for 803 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.630804755 -409.632983827 -409.632983827 Force two-norm initial, final = 0.653146 1.16905e-11 Force max component initial, final = 0.616511 1.12706e-11 Final line search alpha, max atom move = 1 1.12706e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72237 | 0.72237 | 0.72237 | 0.0 | 85.90 Neigh | 0.029946 | 0.029946 | 0.029946 | 0.0 | 3.56 Comm | 0.022312 | 0.022312 | 0.022312 | 0.0 | 2.65 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.02 Modify | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 0.09 Other | | 0.06541 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 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 : 942334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942334 -409.59084 -409.59084 145.86695 -95.400169 6.0793432 526.92168 -409.59084 0 942400 -409.592 -409.592 4.5145589 3.925257 2.579529 7.0388908 -409.592 0 942500 -409.59202 -409.59202 -1.9233637 -3.038655 -1.187261 -1.544175 -409.59202 0 942600 -409.59202 -409.59202 -5.2009825 -4.4747862 -6.3970351 -4.7311262 -409.59202 0 942700 -409.59202 -409.59202 -1.0047086 -0.80594018 -0.91794235 -1.2902432 -409.59202 0 942800 -409.59202 -409.59202 0.44015297 0.30212858 0.66244216 0.35588818 -409.59202 0 942900 -409.59202 -409.59202 -0.0036773966 -0.0028237015 -0.0035794624 -0.0046290257 -409.59202 0 Loop time of 0.692635 on 1 procs for 566 steps with 116 atoms 78.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.59083956 -409.592024282 -409.592024282 Force two-norm initial, final = 0.478462 7.29445e-06 Force max component initial, final = 0.451915 3.96988e-06 Final line search alpha, max atom move = 1 3.96988e-06 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56868 | 0.56868 | 0.56868 | 0.0 | 82.10 Neigh | 0.021134 | 0.021134 | 0.021134 | 0.0 | 3.05 Comm | 0.031115 | 0.031115 | 0.031115 | 0.0 | 4.49 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.01 Modify | 0.00051641 | 0.00051641 | 0.00051641 | 0.0 | 0.07 Other | | 0.07109 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 942900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942900 -409.56324 -409.56324 100.08058 -59.903418 6.0962141 354.04895 -409.56324 0 943000 -409.56378 -409.56378 -2.4891699 -8.6061073 -1.19236 2.3309575 -409.56378 0 943100 -409.56378 -409.56378 1.7879164 1.7021918 2.4739882 1.1875692 -409.56378 0 943200 -409.56378 -409.56378 0.36594087 0.29602992 0.45515403 0.34663867 -409.56378 0 943300 -409.56378 -409.56378 0.10365612 0.15202012 -0.033670359 0.19261859 -409.56378 0 943400 -409.56378 -409.56378 -0.00014492038 -0.00015870803 -0.00013704038 -0.00013901274 -409.56378 0 943500 -409.56378 -409.56378 -2.4413666e-07 -7.7955969e-07 7.8808099e-07 -7.4093128e-07 -409.56378 0 943600 -409.56378 -409.56378 -3.5613325e-08 4.4883475e-08 -7.0287728e-08 -8.1435722e-08 -409.56378 0 943657 -409.56378 -409.56378 -1.378001e-09 1.7054004e-09 -5.0694118e-09 -7.6999145e-10 -409.56378 0 Loop time of 0.840242 on 1 procs for 757 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.563236362 -409.563780701 -409.563780701 Force two-norm initial, final = 0.32103 5.9093e-12 Force max component initial, final = 0.303699 4.34892e-12 Final line search alpha, max atom move = 1 4.34892e-12 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71839 | 0.71839 | 0.71839 | 0.0 | 85.50 Neigh | 0.025826 | 0.025826 | 0.025826 | 0.0 | 3.07 Comm | 0.023318 | 0.023318 | 0.023318 | 0.0 | 2.78 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00079417 | 0.00079417 | 0.00079417 | 0.0 | 0.09 Other | | 0.07178 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 56 Dangerous builds = 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 : 943657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943657 -409.54901 -409.54901 69.005428 56.29391 -41.270199 191.99257 -409.54901 0 943700 -409.54918 -409.54918 4.6032825 -7.4044813 10.036416 11.177912 -409.54918 0 943800 -409.54919 -409.54919 -3.4739807 -5.9893015 -3.587627 -0.84501345 -409.54919 0 943900 -409.54919 -409.54919 -0.0039832746 2.01355 0.84101164 -2.8665115 -409.54919 0 944000 -409.54919 -409.54919 0.035196721 -0.1796425 -0.027355763 0.31258842 -409.54919 0 944100 -409.54919 -409.54919 0.00042463234 0.0059931088 -0.0064103384 0.0016911266 -409.54919 0 944200 -409.54919 -409.54919 0.00025914162 0.00025872612 0.00019280976 0.00032588898 -409.54919 0 944300 -409.54919 -409.54919 -2.9528991e-06 -7.9200394e-06 2.7707512e-06 -3.709409e-06 -409.54919 0 944400 -409.54919 -409.54919 -1.4187956e-09 -7.641498e-09 2.43411e-08 -2.0955989e-08 -409.54919 0 944500 -409.54919 -409.54919 2.5789712e-09 5.0437315e-09 2.8481174e-09 -1.5493545e-10 -409.54919 0 944600 -409.54919 -409.54919 1.1762615e-09 1.2363597e-09 1.2748838e-09 1.0175409e-09 -409.54919 0 944667 -409.54919 -409.54919 1.6612421e-09 1.8445623e-09 2.579478e-09 5.5968604e-10 -409.54919 0 Loop time of 1.38339 on 1 procs for 1010 steps with 116 atoms 75.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.549005913 -409.549187082 -409.549187082 Force two-norm initial, final = 0.182592 2.92456e-12 Force max component initial, final = 0.164707 2.21315e-12 Final line search alpha, max atom move = 1 2.21315e-12 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1835 | 1.1835 | 1.1835 | 0.0 | 85.55 Neigh | 0.018552 | 0.018552 | 0.018552 | 0.0 | 1.34 Comm | 0.053523 | 0.053523 | 0.053523 | 0.0 | 3.87 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.02 Modify | 0.0010684 | 0.0010684 | 0.0010684 | 0.0 | 0.08 Other | | 0.1265 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 36 Dangerous builds = 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 : 944667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944667 -409.54883 -409.54883 -0.55402159 -0.5045343 -4.0661647 2.9086343 -409.54883 0 944700 -409.54883 -409.54883 -0.0016680781 1.1086525 -0.35703162 -0.75662514 -409.54883 0 944800 -409.54883 -409.54883 -0.083671043 -0.63750342 0.015065324 0.37142497 -409.54883 0 944900 -409.54883 -409.54883 0.44249519 0.182505 0.47990749 0.66507309 -409.54883 0 945000 -409.54883 -409.54883 0.081560407 0.082152517 0.054646678 0.10788202 -409.54883 0 945100 -409.54883 -409.54883 -4.0566959e-05 -1.1445277e-05 -0.00061747686 0.00050722126 -409.54883 0 945200 -409.54883 -409.54883 -1.8282439e-08 -7.0857501e-09 -2.6362442e-08 -2.1399124e-08 -409.54883 0 945237 -409.54883 -409.54883 6.3330647e-10 2.1005023e-09 -8.767431e-10 6.7616022e-10 -409.54883 0 Loop time of 0.75882 on 1 procs for 570 steps with 116 atoms 73.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.54882909 -409.548829957 -409.548829957 Force two-norm initial, final = 0.00561812 2.95154e-12 Force max component initial, final = 0.00348856 1.80212e-12 Final line search alpha, max atom move = 1 1.80212e-12 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64709 | 0.64709 | 0.64709 | 0.0 | 85.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031326 | 0.031326 | 0.031326 | 0.0 | 4.13 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00054026 | 0.00054026 | 0.00054026 | 0.0 | 0.07 Other | | 0.07973 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 945237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945237 -409.56242 -409.56242 -68.743346 -59.400834 34.875811 -181.70502 -409.56242 0 945300 -409.56258 -409.56258 -0.6986995 2.0608307 -2.2163492 -1.9405799 -409.56258 0 945400 -409.56258 -409.56258 -0.27496036 -0.25477699 -0.82889734 0.25879324 -409.56258 0 945500 -409.56258 -409.56258 -0.86415741 0.010409222 -0.94139508 -1.6614864 -409.56258 0 945600 -409.56258 -409.56258 0.27911777 -0.034338592 -0.68091168 1.5526036 -409.56258 0 945700 -409.56258 -409.56258 -0.0013305597 0.0054709205 -0.0038323465 -0.0056302532 -409.56258 0 945800 -409.56258 -409.56258 -0.00092742909 -0.0026390373 -0.00076219364 0.00061894371 -409.56258 0 945900 -409.56258 -409.56258 -0.00067031774 -0.00060626469 -0.00053065507 -0.00087403345 -409.56258 0 945907 -409.56258 -409.56258 1.8569502e-05 1.2248611e-05 -4.0730251e-05 8.4190145e-05 -409.56258 0 Loop time of 0.753652 on 1 procs for 670 steps with 116 atoms 84.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.562420945 -409.562583579 -409.562583579 Force two-norm initial, final = 0.173585 1.84164e-07 Force max component initial, final = 0.155894 7.22306e-08 Final line search alpha, max atom move = 1 7.22306e-08 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65298 | 0.65298 | 0.65298 | 0.0 | 86.64 Neigh | 0.012081 | 0.012081 | 0.012081 | 0.0 | 1.60 Comm | 0.017655 | 0.017655 | 0.017655 | 0.0 | 2.34 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 0.08 Other | | 0.07019 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 26 Dangerous builds = 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 : 945907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945907 -409.58958 -409.58958 -94.14455 61.918115 -10.424621 -333.92714 -409.58958 0 946000 -409.59008 -409.59008 5.016774 3.6246861 -5.1121083 16.537744 -409.59008 0 946100 -409.59009 -409.59009 -0.058943424 -0.059169733 -0.1730381 0.055377556 -409.59009 0 946200 -409.59009 -409.59009 -0.45067203 -0.25749347 -0.51249378 -0.58202885 -409.59009 0 946300 -409.59009 -409.59009 0.0094999599 0.16235519 0.093840656 -0.22769597 -409.59009 0 946400 -409.59009 -409.59009 -0.00012099804 -0.00032610004 3.4602036e-06 -4.0354282e-05 -409.59009 0 946500 -409.59009 -409.59009 -5.9483114e-06 1.4773004e-06 -1.0184827e-05 -9.137408e-06 -409.59009 0 946600 -409.59009 -409.59009 5.103759e-09 3.7858871e-08 -8.396517e-09 -1.4151077e-08 -409.59009 0 946634 -409.59009 -409.59009 -1.7060077e-09 -8.5880192e-09 8.9300132e-10 2.5769948e-09 -409.59009 0 Loop time of 0.743171 on 1 procs for 727 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.589583924 -409.59008742 -409.59008742 Force two-norm initial, final = 0.303617 3.16692e-11 Force max component initial, final = 0.286472 7.36642e-12 Final line search alpha, max atom move = 1 7.36642e-12 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63731 | 0.63731 | 0.63731 | 0.0 | 85.76 Neigh | 0.025651 | 0.025651 | 0.025651 | 0.0 | 3.45 Comm | 0.0202 | 0.0202 | 0.0202 | 0.0 | 2.72 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.02 Modify | 0.00065875 | 0.00065875 | 0.00065875 | 0.0 | 0.09 Other | | 0.05922 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 64 Dangerous builds = 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 : 946634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946634 -409.62915 -409.62915 -139.19565 90.152369 -11.124019 -496.61529 -409.62915 0 946700 -409.63024 -409.63024 -5.4546162 -13.274363 14.090106 -17.179592 -409.63024 0 946800 -409.63026 -409.63026 -1.9627538 -1.4620949 -2.2790434 -2.1471231 -409.63026 0 946900 -409.63026 -409.63026 -0.48990689 -0.098111527 -0.72096337 -0.65064577 -409.63026 0 947000 -409.63026 -409.63026 -0.020663648 0.22735939 -0.52324482 0.23389449 -409.63026 0 947100 -409.63026 -409.63026 0.0034725506 0.0036250981 0.0035061673 0.0032863863 -409.63026 0 947200 -409.63026 -409.63026 2.8942096e-07 3.1744869e-06 2.3280432e-05 -2.5586656e-05 -409.63026 0 947300 -409.63026 -409.63026 1.0910234e-08 9.2346406e-08 9.8264653e-08 -1.5788036e-07 -409.63026 0 947400 -409.63026 -409.63026 1.7556336e-09 -1.4524925e-09 -1.0268753e-09 7.7462685e-09 -409.63026 0 947500 -409.63026 -409.63026 -4.6764321e-09 -9.7818255e-10 -4.8841612e-09 -8.1669526e-09 -409.63026 0 947562 -409.63026 -409.63026 -8.6822584e-10 -6.9467304e-10 -3.1691319e-10 -1.5930913e-09 -409.63026 0 Loop time of 1.02086 on 1 procs for 928 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.629150392 -409.630263603 -409.630263603 Force two-norm initial, final = 0.450948 1.77535e-12 Force max component initial, final = 0.425994 1.36661e-12 Final line search alpha, max atom move = 1 1.36661e-12 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8402 | 0.8402 | 0.8402 | 0.0 | 82.30 Neigh | 0.040575 | 0.040575 | 0.040575 | 0.0 | 3.97 Comm | 0.038567 | 0.038567 | 0.038567 | 0.0 | 3.78 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.01 Modify | 0.00082898 | 0.00082898 | 0.00082898 | 0.0 | 0.08 Other | | 0.1005 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19538 ave 19538 max 19538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19538 Ave neighs/atom = 168.431 Neighbor list builds = 90 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 947562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947562 -409.68115 -409.68115 -196.14931 113.50797 -45.269575 -656.68632 -409.68115 0 947600 -409.68306 -409.68306 -3.3804135 -4.3850527 37.631113 -43.387301 -409.68306 0 947700 -409.68315 -409.68315 3.0033939 4.8562138 1.4282561 2.725712 -409.68315 0 947800 -409.68316 -409.68316 1.5483562 0.78790854 1.4999351 2.3572248 -409.68316 0 947900 -409.68316 -409.68316 -0.062503263 -0.02949369 -0.0022390978 -0.155777 -409.68316 0 947932 -409.68316 -409.68316 -0.002290935 0.028883119 -0.006837706 -0.028918218 -409.68316 0 Loop time of 0.444285 on 1 procs for 370 steps with 116 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.681150023 -409.683155992 -409.683155992 Force two-norm initial, final = 0.59675 4.38254e-05 Force max component initial, final = 0.563213 2.48032e-05 Final line search alpha, max atom move = 1 2.48032e-05 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36722 | 0.36722 | 0.36722 | 0.0 | 82.65 Neigh | 0.035137 | 0.035137 | 0.035137 | 0.0 | 7.91 Comm | 0.01088 | 0.01088 | 0.01088 | 0.0 | 2.45 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.0003264 | 0.0003264 | 0.0003264 | 0.0 | 0.07 Other | | 0.03065 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19538 ave 19538 max 19538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19538 Ave neighs/atom = 168.431 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 : 947932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947932 -409.74604 -409.74604 -234.65031 137.65675 -44.411985 -797.19569 -409.74604 0 948000 -409.74892 -409.74892 -3.0483049 2.0407367 -4.4226859 -6.7629656 -409.74892 0 948100 -409.74898 -409.74898 0.44673048 0.21318427 0.76565965 0.36134751 -409.74898 0 948200 -409.74898 -409.74898 0.047017246 0.6631491 0.19470945 -0.71680681 -409.74898 0 948300 -409.74898 -409.74898 -0.84882699 -0.67240617 -0.90402159 -0.97005323 -409.74898 0 948400 -409.74898 -409.74898 -0.031933567 0.021799867 -0.058846544 -0.058754025 -409.74898 0 948500 -409.74898 -409.74898 -0.0006054976 0.0029051422 -0.0046287435 -9.2891481e-05 -409.74898 0 948600 -409.74898 -409.74898 -0.0012079645 -0.0008898305 -0.0018686693 -0.00086539358 -409.74898 0 948700 -409.74898 -409.74898 -1.7040088e-07 -2.779402e-06 2.0476982e-06 2.205012e-07 -409.74898 0 948800 -409.74898 -409.74898 6.0005098e-09 9.8971861e-09 -1.4689467e-08 2.279381e-08 -409.74898 0 948867 -409.74898 -409.74898 2.4362722e-09 1.8528083e-09 4.5139607e-09 9.420476e-10 -409.74898 0 Loop time of 0.964013 on 1 procs for 935 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.746043112 -409.748982737 -409.748982737 Force two-norm initial, final = 0.724053 4.59284e-12 Force max component initial, final = 0.683568 3.86979e-12 Final line search alpha, max atom move = 1 3.86979e-12 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81807 | 0.81807 | 0.81807 | 0.0 | 84.86 Neigh | 0.033857 | 0.033857 | 0.033857 | 0.0 | 3.51 Comm | 0.026183 | 0.026183 | 0.026183 | 0.0 | 2.72 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.02 Modify | 0.00087929 | 0.00087929 | 0.00087929 | 0.0 | 0.09 Other | | 0.08485 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 948867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948867 -409.8225 -409.8225 -251.55254 160.76529 -3.3224689 -912.10045 -409.8225 0 948900 -409.82612 -409.82612 -11.555903 14.534215 -64.758436 15.556513 -409.82612 0 949000 -409.8264 -409.8264 2.3844947 4.1117784 0.79581457 2.2458912 -409.8264 0 949100 -409.82641 -409.82641 -0.68317704 -1.6618876 -0.59031352 0.20266995 -409.82641 0 949200 -409.82641 -409.82641 0.039119823 0.098581225 -0.098881513 0.11765976 -409.82641 0 949300 -409.82641 -409.82641 -0.00032028225 0.003926729 -0.0042204993 -0.00066707647 -409.82641 0 949400 -409.82641 -409.82641 -4.8784681e-06 -4.1719559e-06 -5.475626e-06 -4.9878225e-06 -409.82641 0 949443 -409.82641 -409.82641 1.0650312e-07 -1.2653686e-06 1.6858833e-06 -1.0100532e-07 -409.82641 0 Loop time of 0.602597 on 1 procs for 576 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 = -409.822495591 -409.826412432 -409.826412432 Force two-norm initial, final = 0.828104 1.81538e-09 Force max component initial, final = 0.781894 1.44486e-09 Final line search alpha, max atom move = 1 1.44486e-09 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50998 | 0.50998 | 0.50998 | 0.0 | 84.63 Neigh | 0.03013 | 0.03013 | 0.03013 | 0.0 | 5.00 Comm | 0.016483 | 0.016483 | 0.016483 | 0.0 | 2.74 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00050926 | 0.00050926 | 0.00050926 | 0.0 | 0.08 Other | | 0.04539 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 949443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949443 -409.90999 -409.90999 -316.99802 144.95518 10.534165 -1106.4834 -409.90999 0 949500 -409.91527 -409.91527 30.697871 124.86414 -26.998106 -5.7724215 -409.91527 0 949600 -409.91549 -409.91549 2.5311304 7.2206679 3.8491435 -3.4764202 -409.91549 0 949700 -409.9155 -409.9155 -0.29305952 -1.1680351 0.36450929 -0.075652743 -409.9155 0 949800 -409.9155 -409.9155 0.0015776685 -0.013532303 -0.0223169 0.040582209 -409.9155 0 949900 -409.9155 -409.9155 -0.00013115906 -0.0001015688 -0.0011928089 0.00090090048 -409.9155 0 950000 -409.9155 -409.9155 6.6697785e-08 -3.3427241e-07 2.7742803e-07 2.5693774e-07 -409.9155 0 950100 -409.9155 -409.9155 2.1515997e-09 2.2311078e-09 7.6967973e-10 3.4540115e-09 -409.9155 0 950200 -409.9155 -409.9155 1.8900107e-08 3.0401234e-08 1.2325944e-08 1.3973144e-08 -409.9155 0 950300 -409.9155 -409.9155 2.6828516e-09 3.8196778e-09 2.0590075e-09 2.1698694e-09 -409.9155 0 950344 -409.9155 -409.9155 -1.2066986e-09 2.4103275e-09 -3.343273e-10 -5.6960961e-09 -409.9155 0 Loop time of 0.956194 on 1 procs for 901 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.909989641 -409.915498781 -409.915498781 Force two-norm initial, final = 0.994006 5.45508e-12 Force max component initial, final = 0.94826 4.8824e-12 Final line search alpha, max atom move = 1 4.8824e-12 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80066 | 0.80066 | 0.80066 | 0.0 | 83.73 Neigh | 0.040806 | 0.040806 | 0.040806 | 0.0 | 4.27 Comm | 0.025598 | 0.025598 | 0.025598 | 0.0 | 2.68 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.0008893 | 0.0008893 | 0.0008893 | 0.0 | 0.09 Other | | 0.08807 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 92 Dangerous builds = 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 : 950344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950344 -410.0085 -410.0085 -353.11362 111.49751 14.936898 -1185.7753 -410.0085 0 950400 -410.01473 -410.01473 -18.472058 6.5303117 -85.389896 23.443412 -410.01473 0 950500 -410.01498 -410.01498 -1.5144573 -2.041328 -2.1578518 -0.34419221 -410.01498 0 950600 -410.01499 -410.01499 2.3897284 -0.35740793 3.5669856 3.9596074 -410.01499 0 950700 -410.01499 -410.01499 4.1130184 4.2503036 3.0705312 5.0182202 -410.01499 0 950800 -410.01499 -410.01499 -0.68676956 -1.6766918 -0.064881969 -0.3187349 -410.01499 0 950900 -410.01499 -410.01499 -0.11237589 -0.079477481 -0.28037328 0.0227231 -410.01499 0 951000 -410.01499 -410.01499 -0.020859655 -0.051707623 0.0085339638 -0.019405306 -410.01499 0 951100 -410.01499 -410.01499 0.0092994675 0.0036761049 0.01506491 0.0091573875 -410.01499 0 951200 -410.01499 -410.01499 0.0001761702 0.00018400669 0.00016111125 0.00018339267 -410.01499 0 951300 -410.01499 -410.01499 -6.0683102e-09 9.7502993e-10 -6.5525967e-09 -1.2627364e-08 -410.01499 0 951394 -410.01499 -410.01499 4.9526124e-10 4.5935836e-09 -3.7260752e-09 6.1827525e-10 -410.01499 0 Loop time of 1.16759 on 1 procs for 1050 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.008501899 -410.01498877 -410.01498877 Force two-norm initial, final = 1.06284 5.90529e-12 Force max component initial, final = 1.01586 3.93315e-12 Final line search alpha, max atom move = 1 3.93315e-12 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97898 | 0.97898 | 0.97898 | 0.0 | 83.85 Neigh | 0.053231 | 0.053231 | 0.053231 | 0.0 | 4.56 Comm | 0.037946 | 0.037946 | 0.037946 | 0.0 | 3.25 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.00096631 | 0.00096631 | 0.00096631 | 0.0 | 0.08 Other | | 0.09628 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 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 : 951394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951394 -410.11455 -410.11455 -340.46917 110.11104 41.097333 -1172.6159 -410.11455 0 951400 -410.11931 -410.11931 139.94756 67.620979 298.82582 53.395897 -410.11931 0 951500 -410.12123 -410.12123 -0.14432958 -1.545243 -0.070897383 1.1831517 -410.12123 0 951600 -410.12124 -410.12124 -0.49433594 -0.76453516 -0.52381092 -0.19466176 -410.12124 0 951700 -410.12124 -410.12124 -0.4378593 -0.23961187 -0.73791762 -0.33604841 -410.12124 0 951800 -410.12124 -410.12124 0.16908832 -0.036166016 0.22094914 0.32248182 -410.12124 0 951900 -410.12124 -410.12124 0.030981795 -0.015560279 0.16796718 -0.059461517 -410.12124 0 952000 -410.12124 -410.12124 0.2090037 0.45109771 0.042559171 0.13335423 -410.12124 0 952100 -410.12124 -410.12124 0.027087979 0.026475586 0.02054894 0.034239412 -410.12124 0 952200 -410.12124 -410.12124 0.0011087817 0.0017167085 -0.00068562765 0.0022952641 -410.12124 0 952300 -410.12124 -410.12124 1.2793505e-06 -2.3997261e-06 -1.8402218e-05 2.4639996e-05 -410.12124 0 952400 -410.12124 -410.12124 1.3847421e-06 -2.6979759e-06 3.0647831e-06 3.787419e-06 -410.12124 0 952500 -410.12124 -410.12124 -5.934693e-08 -2.3262679e-07 1.4687462e-08 3.9898541e-08 -410.12124 0 952593 -410.12124 -410.12124 -1.5886391e-10 6.1530087e-11 9.80133e-10 -1.5182548e-09 -410.12124 0 Loop time of 1.64515 on 1 procs for 1199 steps with 116 atoms 73.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.114552694 -410.121238027 -410.121238027 Force two-norm initial, final = 1.05541 2.11491e-12 Force max component initial, final = 1.00422 1.30051e-12 Final line search alpha, max atom move = 1 1.30051e-12 Iterations, force evaluations = 1199 2398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4603 | 1.4603 | 1.4603 | 0.0 | 88.77 Neigh | 0.028466 | 0.028466 | 0.028466 | 0.0 | 1.73 Comm | 0.034077 | 0.034077 | 0.034077 | 0.0 | 2.07 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.0011995 | 0.0011995 | 0.0011995 | 0.0 | 0.07 Other | | 0.1209 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 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 : 952593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952593 -410.22265 -410.22265 -325.07879 62.469452 49.969493 -1087.6753 -410.22265 0 952600 -410.22743 -410.22743 -33.19201 -58.3018 -67.394636 26.120405 -410.22743 0 952700 -410.22943 -410.22943 -24.927304 -26.486993 -16.962691 -31.332229 -410.22943 0 952800 -410.22945 -410.22945 1.3470134 0.81404922 -2.0612524 5.2882435 -410.22945 0 952900 -410.22945 -410.22945 0.89387732 1.3949607 -0.098831692 1.3855029 -410.22945 0 953000 -410.22945 -410.22945 0.3773255 -0.079864569 0.62387119 0.58796989 -410.22945 0 953100 -410.22945 -410.22945 0.23590507 0.12514843 0.10183834 0.48072843 -410.22945 0 953200 -410.22945 -410.22945 0.17811729 0.18770946 0.095684194 0.25095822 -410.22945 0 953300 -410.22945 -410.22945 -0.0058917664 0.79631686 -0.4998029 -0.31418926 -410.22945 0 953400 -410.22945 -410.22945 -0.004439953 -0.015101571 0.0049979392 -0.0032162271 -410.22945 0 953432 -410.22945 -410.22945 -0.00022978468 -0.0032052282 0.0026297431 -0.0001138689 -410.22945 0 Loop time of 1.33757 on 1 procs for 839 steps with 116 atoms 66.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.222649724 -410.229453114 -410.229453114 Force two-norm initial, final = 0.983443 3.93495e-06 Force max component initial, final = 0.931171 2.74257e-06 Final line search alpha, max atom move = 1 2.74257e-06 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1098 | 1.1098 | 1.1098 | 0.0 | 82.97 Neigh | 0.095485 | 0.095485 | 0.095485 | 0.0 | 7.14 Comm | 0.033905 | 0.033905 | 0.033905 | 0.0 | 2.53 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.0008738 | 0.0008738 | 0.0008738 | 0.0 | 0.07 Other | | 0.09737 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 85 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 953432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953432 -410.32826 -410.32826 -265.03779 68.190392 128.75512 -992.0589 -410.32826 0 953500 -410.33372 -410.33372 -0.57184672 6.4820738 -35.234106 27.036492 -410.33372 0 953600 -410.33383 -410.33383 9.7198837 0.88953056 8.5893158 19.680805 -410.33383 0 953700 -410.33384 -410.33384 5.2154426 2.9536001 1.8143307 10.878397 -410.33384 0 953800 -410.33384 -410.33384 -0.0047924205 -2.7094189 1.7962004 0.89884124 -410.33384 0 953900 -410.33385 -410.33385 -0.10043365 -0.22775868 -0.34675486 0.2732126 -410.33385 0 954000 -410.33385 -410.33385 -0.024208307 -0.03071491 -0.02892594 -0.012984072 -410.33385 0 954087 -410.33385 -410.33385 0.0040043565 0.018221451 0.0070528637 -0.013261245 -410.33385 0 Loop time of 0.725589 on 1 procs for 655 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.328255181 -410.333845384 -410.333845384 Force two-norm initial, final = 0.905351 2.12113e-05 Force max component initial, final = 0.849025 1.55874e-05 Final line search alpha, max atom move = 1 1.55874e-05 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59161 | 0.59161 | 0.59161 | 0.0 | 81.53 Neigh | 0.0489 | 0.0489 | 0.0489 | 0.0 | 6.74 Comm | 0.022495 | 0.022495 | 0.022495 | 0.0 | 3.10 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.0006876 | 0.0006876 | 0.0006876 | 0.0 | 0.09 Other | | 0.06177 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 100 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 954087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954087 -410.42266 -410.42266 -221.69313 -1.552645 180.05656 -843.58329 -410.42266 0 954100 -410.42636 -410.42636 -13.363419 -46.372201 -17.115012 23.396957 -410.42636 0 954200 -410.42707 -410.42707 12.696653 4.7668358 9.4988351 23.824289 -410.42707 0 954300 -410.42708 -410.42708 -0.015781823 0.42930458 -0.27706514 -0.19958491 -410.42708 0 954400 -410.42708 -410.42708 -1.4929494 -1.5408421 -2.2611481 -0.67685804 -410.42708 0 954500 -410.42708 -410.42708 -0.016227853 -0.015320613 -0.016861374 -0.016501572 -410.42708 0 954600 -410.42708 -410.42708 -0.003440012 -0.0030763969 -0.0040963938 -0.0031472454 -410.42708 0 954700 -410.42708 -410.42708 -0.00010146202 -4.4534538e-05 -0.00023482776 -2.5023759e-05 -410.42708 0 954800 -410.42708 -410.42708 1.5731014e-06 2.6770725e-06 5.0698441e-07 1.5352472e-06 -410.42708 0 954847 -410.42708 -410.42708 6.2765129e-09 -1.563909e-07 1.6270284e-07 1.2517603e-08 -410.42708 0 Loop time of 0.811496 on 1 procs for 760 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 = -410.422659557 -410.427084778 -410.427084778 Force two-norm initial, final = 0.780475 3.62234e-10 Force max component initial, final = 0.721776 1.39159e-10 Final line search alpha, max atom move = 1 1.39159e-10 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67955 | 0.67955 | 0.67955 | 0.0 | 83.74 Neigh | 0.037573 | 0.037573 | 0.037573 | 0.0 | 4.63 Comm | 0.023709 | 0.023709 | 0.023709 | 0.0 | 2.92 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00077701 | 0.00077701 | 0.00077701 | 0.0 | 0.10 Other | | 0.06973 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 82 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 954847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954847 -410.4998 -410.4998 -171.33792 -90.090789 234.15168 -658.07464 -410.4998 0 954900 -410.50241 -410.50241 -0.36979554 -18.304268 22.819613 -5.6247314 -410.50241 0 955000 -410.5025 -410.5025 -0.4201341 -7.3311935 -1.4016628 7.472454 -410.5025 0 955100 -410.50251 -410.50251 -3.4151042 -2.450727 -4.0131321 -3.7814535 -410.50251 0 955200 -410.50251 -410.50251 0.0039335372 -0.053719847 0.099454842 -0.033934384 -410.50251 0 955300 -410.50251 -410.50251 -0.0011837121 -0.00083513076 -0.0012342224 -0.001481783 -410.50251 0 955400 -410.50251 -410.50251 -1.3196523e-06 6.8510021e-06 -1.3218575e-06 -9.4881016e-06 -410.50251 0 955500 -410.50251 -410.50251 4.3765581e-07 3.7678361e-07 5.6755795e-07 3.6862588e-07 -410.50251 0 955600 -410.50251 -410.50251 -4.0443e-07 -3.9974126e-07 -7.332253e-07 -8.0323421e-08 -410.50251 0 955700 -410.50251 -410.50251 -1.9514513e-08 -1.8402739e-09 -1.4587383e-08 -4.2115883e-08 -410.50251 0 955800 -410.50251 -410.50251 -2.8050297e-08 -2.306954e-08 -1.9596513e-08 -4.1484838e-08 -410.50251 0 955900 -410.50251 -410.50251 -1.7685778e-09 -1.8004353e-09 -1.8211111e-09 -1.6841871e-09 -410.50251 0 955949 -410.50251 -410.50251 -3.4988261e-10 -4.3339902e-09 9.5674253e-10 2.3275998e-09 -410.50251 0 Loop time of 1.25579 on 1 procs for 1102 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.499804338 -410.502506841 -410.502506841 Force two-norm initial, final = 0.635804 4.47599e-12 Force max component initial, final = 0.562925 3.70673e-12 Final line search alpha, max atom move = 1 3.70673e-12 Iterations, force evaluations = 1102 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0827 | 1.0827 | 1.0827 | 0.0 | 86.21 Neigh | 0.037186 | 0.037186 | 0.037186 | 0.0 | 2.96 Comm | 0.033106 | 0.033106 | 0.033106 | 0.0 | 2.64 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.02 Modify | 0.0011604 | 0.0011604 | 0.0011604 | 0.0 | 0.09 Other | | 0.1015 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 955949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955949 -410.55335 -410.55335 -149.22867 -218.00391 288.19785 -517.87994 -410.55335 0 956000 -410.55481 -410.55481 2.5969673 65.872862 -11.034753 -47.047208 -410.55481 0 956100 -410.55484 -410.55484 1.1120792 1.9267808 1.7521761 -0.34271938 -410.55484 0 956200 -410.55484 -410.55484 -0.065670965 -0.1238643 -0.13407734 0.060928742 -410.55484 0 956300 -410.55484 -410.55484 0.09252166 0.087766452 0.084868202 0.10493033 -410.55484 0 956400 -410.55484 -410.55484 0.01421937 0.026800338 0.0061736461 0.0096841249 -410.55484 0 956500 -410.55484 -410.55484 0.0027440536 -0.00022137312 0.0069377412 0.0015157929 -410.55484 0 956600 -410.55484 -410.55484 4.4948076e-05 3.8845202e-05 3.5210813e-05 6.0788214e-05 -410.55484 0 956669 -410.55484 -410.55484 -9.3381368e-07 -2.7611619e-06 1.0207896e-06 -1.0610688e-06 -410.55484 0 Loop time of 0.792602 on 1 procs for 720 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.553350222 -410.554844558 -410.554844558 Force two-norm initial, final = 0.559486 1.51113e-08 Force max component initial, final = 0.442936 3.52369e-09 Final line search alpha, max atom move = 1 3.52369e-09 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67311 | 0.67311 | 0.67311 | 0.0 | 84.92 Neigh | 0.025094 | 0.025094 | 0.025094 | 0.0 | 3.17 Comm | 0.022947 | 0.022947 | 0.022947 | 0.0 | 2.90 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.10 Other | | 0.07051 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 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 : 956669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956669 -410.58119 -410.58119 -78.75993 -299.59089 330.51505 -267.20395 -410.58119 0 956700 -410.58164 -410.58164 7.385467 -27.288163 69.406452 -19.961888 -410.58164 0 956800 -410.58167 -410.58167 -3.9830792 1.0846919 -3.9742854 -9.059644 -410.58167 0 956900 -410.58167 -410.58167 -0.44019318 0.39313145 -1.3626922 -0.35101882 -410.58167 0 957000 -410.58167 -410.58167 -0.097218902 0.081237828 -0.19275544 -0.18013909 -410.58167 0 957100 -410.58167 -410.58167 0.00050443173 0.0089441811 -0.011808218 0.0043773322 -410.58167 0 957200 -410.58167 -410.58167 7.1097796e-05 -0.00061075969 0.00048925015 0.00033480293 -410.58167 0 957300 -410.58167 -410.58167 2.0493006e-05 2.0307892e-05 2.1565824e-05 1.9605303e-05 -410.58167 0 957400 -410.58167 -410.58167 1.1472541e-07 -2.1577755e-06 3.317806e-06 -8.1585432e-07 -410.58167 0 957500 -410.58167 -410.58167 -5.4940235e-08 -1.2807478e-07 -5.3426831e-08 1.6680911e-08 -410.58167 0 957600 -410.58167 -410.58167 -2.1469528e-09 -7.3262601e-09 -1.0733513e-09 1.958753e-09 -410.58167 0 957628 -410.58167 -410.58167 -2.8296988e-08 -3.9084401e-08 -6.5310985e-09 -3.9275466e-08 -410.58167 0 Loop time of 1.09533 on 1 procs for 959 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 = -410.58118869 -410.58166866 -410.58166866 Force two-norm initial, final = 0.451486 4.79378e-11 Force max component initial, final = 0.282652 3.35905e-11 Final line search alpha, max atom move = 1 3.35905e-11 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94898 | 0.94898 | 0.94898 | 0.0 | 86.64 Neigh | 0.014242 | 0.014242 | 0.014242 | 0.0 | 1.30 Comm | 0.0302 | 0.0302 | 0.0302 | 0.0 | 2.76 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.02 Modify | 0.0010955 | 0.0010955 | 0.0010955 | 0.0 | 0.10 Other | | 0.1006 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19578 ave 19578 max 19578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19578 Ave neighs/atom = 168.776 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 957628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957628 -410.58432 -410.58432 -7.353764 -359.88293 360.9495 -23.127855 -410.58432 0 957700 -410.58444 -410.58444 2.3361193 4.1351372 2.3354902 0.53773063 -410.58444 0 957800 -410.58444 -410.58444 -0.11524749 1.3245934 0.34219064 -2.0125265 -410.58444 0 957900 -410.58444 -410.58444 0.19393732 0.35136 -0.88440756 1.1148595 -410.58444 0 958000 -410.58444 -410.58444 0.035796476 0.041769761 0.058972 0.0066476664 -410.58444 0 958100 -410.58444 -410.58444 0.001015227 0.00043817678 0.021429031 -0.018821527 -410.58444 0 958200 -410.58444 -410.58444 -5.6490994e-05 -9.0806189e-05 -4.0064993e-05 -3.8601801e-05 -410.58444 0 958300 -410.58444 -410.58444 6.0087678e-07 4.8578809e-06 -5.5948773e-06 2.5396268e-06 -410.58444 0 958398 -410.58444 -410.58444 -6.9139359e-08 -7.1951249e-08 -6.4748489e-08 -7.0718341e-08 -410.58444 0 Loop time of 0.979282 on 1 procs for 770 steps with 116 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.584322615 -410.584439833 -410.584439833 Force two-norm initial, final = 0.436718 1.07488e-10 Force max component initial, final = 0.30866 6.15463e-11 Final line search alpha, max atom move = 1 6.15463e-11 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86501 | 0.86501 | 0.86501 | 0.0 | 88.33 Neigh | 0.018015 | 0.018015 | 0.018015 | 0.0 | 1.84 Comm | 0.023003 | 0.023003 | 0.023003 | 0.0 | 2.35 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.01 Modify | 0.0008626 | 0.0008626 | 0.0008626 | 0.0 | 0.09 Other | | 0.07227 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19578 ave 19578 max 19578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19578 Ave neighs/atom = 168.776 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 958398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958398 -410.56723 -410.56723 51.012703 -389.11045 366.0981 176.05046 -410.56723 0 958400 -410.56735 -410.56735 0.65429001 32.148151 0.72323722 -30.908518 -410.56735 0 958500 -410.56751 -410.56751 -1.1044918 -1.2913053 1.1723152 -3.1944854 -410.56751 0 958600 -410.56751 -410.56751 -1.3921882 -2.0633949 -1.5328796 -0.58029007 -410.56751 0 958700 -410.56751 -410.56751 -0.17895281 -0.069994374 -0.48575049 0.018886419 -410.56751 0 958800 -410.56751 -410.56751 -0.0015404615 -0.0093929877 0.0017412851 0.003030318 -410.56751 0 958900 -410.56751 -410.56751 -0.00066467408 -0.0010677184 -0.00047703119 -0.00044927262 -410.56751 0 959000 -410.56751 -410.56751 -8.532763e-08 -7.2199967e-07 -6.3356232e-08 5.2937301e-07 -410.56751 0 959100 -410.56751 -410.56751 -1.0881202e-08 -9.1653124e-09 -1.348032e-08 -9.9979754e-09 -410.56751 0 959105 -410.56751 -410.56751 4.674154e-09 -1.6389209e-08 -3.5070294e-09 3.39187e-08 -410.56751 0 Loop time of 0.845876 on 1 procs for 707 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.567234783 -410.567507233 -410.567507233 Force two-norm initial, final = 0.483758 3.298e-11 Force max component initial, final = 0.33274 2.90033e-11 Final line search alpha, max atom move = 1 2.90033e-11 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7272 | 0.7272 | 0.7272 | 0.0 | 85.97 Neigh | 0.039535 | 0.039535 | 0.039535 | 0.0 | 4.67 Comm | 0.01878 | 0.01878 | 0.01878 | 0.0 | 2.22 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.02 Modify | 0.00065136 | 0.00065136 | 0.00065136 | 0.0 | 0.08 Other | | 0.05955 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 16 Dangerous builds = 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 : 959105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959105 -410.5365 -410.5365 89.302382 -391.70986 353.1117 306.5053 -410.5365 0 959200 -410.53707 -410.53707 -1.6436665 -2.9702342 3.1422784 -5.1030438 -410.53707 0 959300 -410.53707 -410.53707 1.6779139 -1.8914507 5.2281241 1.6970684 -410.53707 0 959400 -410.53707 -410.53707 0.87268313 1.8093915 0.33104437 0.47761353 -410.53707 0 959500 -410.53707 -410.53707 0.00023374514 -0.005912602 -0.0087501178 0.015363955 -410.53707 0 959600 -410.53707 -410.53707 -0.00028899697 -0.00023354238 -0.00034339461 -0.00029005392 -410.53707 0 959700 -410.53707 -410.53707 1.8237668e-06 1.8981768e-06 4.470173e-06 -8.9704924e-07 -410.53707 0 959800 -410.53707 -410.53707 -9.0881391e-09 -9.6389371e-08 4.8270919e-08 2.0854035e-08 -410.53707 0 959900 -410.53707 -410.53707 1.3406343e-09 -5.0987245e-09 1.1883112e-08 -2.7624844e-09 -410.53707 0 960000 -410.53707 -410.53707 2.6233928e-10 9.7093912e-10 2.9406105e-09 -3.1245318e-09 -410.53707 0 960058 -410.53707 -410.53707 7.7224189e-09 9.7252147e-09 7.5964822e-09 5.8455597e-09 -410.53707 0 Loop time of 0.917984 on 1 procs for 953 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 = -410.536496255 -410.537070874 -410.537070874 Force two-norm initial, final = 0.528762 1.17231e-11 Force max component initial, final = 0.334975 8.32001e-12 Final line search alpha, max atom move = 1 8.32001e-12 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79601 | 0.79601 | 0.79601 | 0.0 | 86.71 Neigh | 0.019462 | 0.019462 | 0.019462 | 0.0 | 2.12 Comm | 0.025513 | 0.025513 | 0.025513 | 0.0 | 2.78 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.00080657 | 0.00080657 | 0.00080657 | 0.0 | 0.09 Other | | 0.07601 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 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 : 960058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960058 -410.49879 -410.49879 116.47996 -363.55606 325.62297 387.37296 -410.49879 0 960100 -410.49957 -410.49957 15.421579 4.4541427 35.403667 6.4069284 -410.49957 0 960200 -410.49961 -410.49961 0.51990599 0.56449885 0.39894406 0.59627507 -410.49961 0 960300 -410.49961 -410.49961 -0.07464198 -0.0868816 -0.10866471 -0.028379624 -410.49961 0 960400 -410.49961 -410.49961 0.0054230096 0.0024179863 0.01497578 -0.0011247378 -410.49961 0 960500 -410.49961 -410.49961 5.1804254e-07 1.7942669e-05 -1.243271e-06 -1.5145271e-05 -410.49961 0 960600 -410.49961 -410.49961 -1.0450967e-10 4.724189e-09 -2.3217815e-09 -2.7159365e-09 -410.49961 0 960700 -410.49961 -410.49961 -9.9052194e-10 -1.4603865e-08 6.7496916e-09 4.8826075e-09 -410.49961 0 960721 -410.49961 -410.49961 -9.6473847e-11 3.1871316e-10 -3.0631868e-10 -3.0181602e-10 -410.49961 0 Loop time of 0.661765 on 1 procs for 663 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 = -410.498786352 -410.499606482 -410.499606482 Force two-norm initial, final = 0.543741 1.30435e-12 Force max component initial, final = 0.331288 3.37161e-13 Final line search alpha, max atom move = 1 3.37161e-13 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56021 | 0.56021 | 0.56021 | 0.0 | 84.65 Neigh | 0.026161 | 0.026161 | 0.026161 | 0.0 | 3.95 Comm | 0.020074 | 0.020074 | 0.020074 | 0.0 | 3.03 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.02 Modify | 0.00057673 | 0.00057673 | 0.00057673 | 0.0 | 0.09 Other | | 0.05461 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 960721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960721 -410.46001 -410.46001 124.77139 -315.52959 281.99477 407.849 -410.46001 0 960800 -410.46084 -410.46084 9.5517076 4.327559 12.103699 12.223864 -410.46084 0 960900 -410.46085 -410.46085 -0.34707098 0.99951103 -1.3040187 -0.73670529 -410.46085 0 961000 -410.46085 -410.46085 -0.15498122 -0.42379981 -0.30042519 0.25928134 -410.46085 0 961100 -410.46085 -410.46085 -0.030163759 0.0056524077 -0.078972552 -0.017171133 -410.46085 0 961200 -410.46085 -410.46085 -0.023670699 -0.0034537045 -0.036262853 -0.031295539 -410.46085 0 961256 -410.46085 -410.46085 -0.012382614 -0.0073051161 -0.013537048 -0.016305679 -410.46085 0 Loop time of 0.65033 on 1 procs for 535 steps with 116 atoms 79.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.460010578 -410.460850258 -410.460850258 Force two-norm initial, final = 0.514901 1.94492e-05 Force max component initial, final = 0.34883 1.39447e-05 Final line search alpha, max atom move = 1 1.39447e-05 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56391 | 0.56391 | 0.56391 | 0.0 | 86.71 Neigh | 0.01778 | 0.01778 | 0.01778 | 0.0 | 2.73 Comm | 0.025408 | 0.025408 | 0.025408 | 0.0 | 3.91 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.01 Modify | 0.00048542 | 0.00048542 | 0.00048542 | 0.0 | 0.07 Other | | 0.04266 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 961256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961256 -410.42471 -410.42471 107.26401 -254.89832 221.67023 355.02012 -410.42471 0 961300 -410.42534 -410.42534 -2.8626633 -8.8116276 -0.43532255 0.65896031 -410.42534 0 961400 -410.42538 -410.42538 -0.39884309 -0.38981804 -0.3936563 -0.41305493 -410.42538 0 961500 -410.42538 -410.42538 0.10274488 -0.0034921189 0.30310677 0.0086200046 -410.42538 0 961600 -410.42538 -410.42538 0.049237195 -0.12973973 0.068569054 0.20888226 -410.42538 0 961700 -410.42538 -410.42538 -0.017668524 -0.013561997 -0.019947859 -0.019495717 -410.42538 0 961800 -410.42538 -410.42538 -7.5919992e-05 -4.6067496e-05 -9.8494777e-05 -8.3197704e-05 -410.42538 0 961900 -410.42538 -410.42538 -6.6142652e-08 -5.0300671e-07 5.8437437e-07 -2.7979561e-07 -410.42538 0 961954 -410.42538 -410.42538 1.7635721e-08 -2.7398909e-07 6.1939374e-07 -2.9249749e-07 -410.42538 0 Loop time of 0.825088 on 1 procs for 698 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.424705827 -410.425376906 -410.425376906 Force two-norm initial, final = 0.430734 6.60378e-10 Force max component initial, final = 0.303674 5.29799e-10 Final line search alpha, max atom move = 1 5.29799e-10 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71179 | 0.71179 | 0.71179 | 0.0 | 86.27 Neigh | 0.023629 | 0.023629 | 0.023629 | 0.0 | 2.86 Comm | 0.019696 | 0.019696 | 0.019696 | 0.0 | 2.39 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.0007 | 0.0007 | 0.0007 | 0.0 | 0.08 Other | | 0.06914 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 961954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961954 -410.39648 -410.39648 89.829029 -135.84093 153.83202 251.496 -410.39648 0 962000 -410.39686 -410.39686 -0.55869483 0.44787891 -0.16530813 -1.9586553 -410.39686 0 962100 -410.39688 -410.39688 -0.56598659 0.0074257552 -0.39380181 -1.3115837 -410.39688 0 962200 -410.39688 -410.39688 0.19845166 0.20362699 0.094239371 0.29748864 -410.39688 0 962300 -410.39688 -410.39688 0.014734345 0.09531176 -0.0057271335 -0.045381592 -410.39688 0 962400 -410.39688 -410.39688 -0.00085334674 -0.00095226204 -0.00079753018 -0.000810248 -410.39688 0 962500 -410.39688 -410.39688 -5.1709917e-06 2.3596078e-07 8.0274866e-06 -2.3776422e-05 -410.39688 0 962600 -410.39688 -410.39688 -4.8395077e-08 5.3386095e-08 -5.6836927e-09 -1.9288763e-07 -410.39688 0 962619 -410.39688 -410.39688 -3.3849567e-08 3.4490025e-07 -1.1310807e-07 -3.3334088e-07 -410.39688 0 Loop time of 0.654323 on 1 procs for 665 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.39647764 -410.396876977 -410.396876977 Force two-norm initial, final = 0.288657 4.73549e-10 Force max component initial, final = 0.215141 2.95099e-10 Final line search alpha, max atom move = 1 2.95099e-10 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56504 | 0.56504 | 0.56504 | 0.0 | 86.36 Neigh | 0.01404 | 0.01404 | 0.01404 | 0.0 | 2.15 Comm | 0.018174 | 0.018174 | 0.018174 | 0.0 | 2.78 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00071549 | 0.00071549 | 0.00071549 | 0.0 | 0.11 Other | | 0.05623 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 962619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962619 -410.37876 -410.37876 53.886616 -18.769169 74.233839 106.19518 -410.37876 0 962700 -410.3789 -410.3789 -2.987161 -4.6192756 0.83126528 -5.1734728 -410.3789 0 962800 -410.3789 -410.3789 0.27099286 0.53400974 0.23125338 0.047715456 -410.3789 0 962898 -410.37891 -410.37891 -0.039965022 -0.062328675 -0.031001883 -0.02656451 -410.37891 0 Loop time of 0.269473 on 1 procs for 279 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 = -410.378757121 -410.378905335 -410.378905335 Force two-norm initial, final = 0.123075 7.95036e-05 Force max component initial, final = 0.0908513 5.33265e-05 Final line search alpha, max atom move = 1 5.33265e-05 Iterations, force evaluations = 279 558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23124 | 0.23124 | 0.23124 | 0.0 | 85.81 Neigh | 0.0077267 | 0.0077267 | 0.0077267 | 0.0 | 2.87 Comm | 0.0075352 | 0.0075352 | 0.0075352 | 0.0 | 2.80 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.01 Modify | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.09 Other | | 0.02269 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4156 ave 4156 max 4156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 962898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962898 -410.37223 -410.37223 8.1625341 -1.6749586 14.376968 11.785593 -410.37223 0 962900 -410.37223 -410.37223 -0.4846232 39.291105 -22.868056 -17.876919 -410.37223 0 963000 -410.37225 -410.37225 0.11307066 -1.6348954 0.42059139 1.553516 -410.37225 0 963100 -410.37225 -410.37225 -0.31262606 -0.40299892 -0.30158292 -0.23329633 -410.37225 0 963200 -410.37225 -410.37225 0.067586423 0.01054679 -0.030285061 0.22249754 -410.37225 0 963300 -410.37225 -410.37225 -0.0011752507 -0.0065084136 0.0049507315 -0.00196807 -410.37225 0 963400 -410.37225 -410.37225 -0.00035573756 0.00017851672 -0.00048136331 -0.00076436609 -410.37225 0 963500 -410.37225 -410.37225 -8.266513e-07 -3.7673112e-07 -7.7002818e-07 -1.3331946e-06 -410.37225 0 963581 -410.37225 -410.37225 1.2070397e-07 1.9393817e-07 1.4973285e-07 1.8440893e-08 -410.37225 0 Loop time of 0.658631 on 1 procs for 683 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.37223338 -410.372248558 -410.372248558 Force two-norm initial, final = 0.0240799 2.72033e-10 Force max component initial, final = 0.0123003 1.65926e-10 Final line search alpha, max atom move = 1 1.65926e-10 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57914 | 0.57914 | 0.57914 | 0.0 | 87.93 Neigh | 0.0023141 | 0.0023141 | 0.0023141 | 0.0 | 0.35 Comm | 0.017806 | 0.017806 | 0.017806 | 0.0 | 2.70 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00070524 | 0.00070524 | 0.00070524 | 0.0 | 0.11 Other | | 0.05854 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 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 : 963581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963581 -410.37569 -410.37569 -26.048256 10.320438 -32.612827 -55.85238 -410.37569 0 963600 -410.37571 -410.37571 1.6387461 2.2025696 2.0321031 0.68156582 -410.37571 0 963700 -410.37571 -410.37571 -0.40805749 -1.2178996 0.22358513 -0.22985796 -410.37571 0 963800 -410.37571 -410.37571 0.12085008 0.053047146 0.16674851 0.14275457 -410.37571 0 963839 -410.37571 -410.37571 -0.0019174091 -0.0058474149 9.5889046e-05 -7.0144782e-07 -410.37571 0 Loop time of 0.269539 on 1 procs for 258 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.375689314 -410.375714414 -410.375714414 Force two-norm initial, final = 0.0595297 7.11757e-06 Force max component initial, final = 0.0477852 5.00268e-06 Final line search alpha, max atom move = 1 5.00268e-06 Iterations, force evaluations = 258 516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22114 | 0.22114 | 0.22114 | 0.0 | 82.04 Neigh | 0.0060565 | 0.0060565 | 0.0060565 | 0.0 | 2.25 Comm | 0.0071864 | 0.0071864 | 0.0071864 | 0.0 | 2.67 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.02 Modify | 0.00023246 | 0.00023246 | 0.00023246 | 0.0 | 0.09 Other | | 0.03488 | | | 12.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 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 : 963839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963839 -410.38999 -410.38999 -95.39053 -3.2771313 -102.05496 -180.8395 -410.38999 0 963900 -410.39017 -410.39017 3.5396262 0.65146815 6.9393958 3.0280147 -410.39017 0 964000 -410.39018 -410.39018 1.5116948 -0.49474998 1.6536432 3.3761911 -410.39018 0 964100 -410.39018 -410.39018 -0.0063406762 -0.11039925 0.042126145 0.049251079 -410.39018 0 964200 -410.39018 -410.39018 -0.0053998842 0.0070372904 -0.0018375089 -0.021399434 -410.39018 0 964300 -410.39018 -410.39018 3.1911469e-08 -5.2862119e-07 -2.3912073e-07 8.6347632e-07 -410.39018 0 964400 -410.39018 -410.39018 -5.1405947e-09 -6.2480401e-09 -6.5134392e-09 -2.6603048e-09 -410.39018 0 964415 -410.39018 -410.39018 8.0444946e-10 2.1701113e-08 7.1914982e-10 -2.0006914e-08 -410.39018 0 Loop time of 0.540048 on 1 procs for 576 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 = -410.38999461 -410.390180312 -410.390180312 Force two-norm initial, final = 0.185882 2.5498e-11 Force max component initial, final = 0.154716 1.85646e-11 Final line search alpha, max atom move = 1 1.85646e-11 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46666 | 0.46666 | 0.46666 | 0.0 | 86.41 Neigh | 0.012459 | 0.012459 | 0.012459 | 0.0 | 2.31 Comm | 0.01499 | 0.01499 | 0.01499 | 0.0 | 2.78 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 0.09 Other | | 0.04537 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 964415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964415 -410.41464 -410.41464 -96.036515 130.02955 -158.71379 -259.42531 -410.41464 0 964500 -410.41502 -410.41502 1.9712824 -4.3839176 2.2592021 8.0385627 -410.41502 0 964600 -410.41502 -410.41502 0.68412432 0.49471867 3.0707261 -1.5130719 -410.41502 0 964700 -410.41502 -410.41502 0.72549692 0.33568034 1.2007454 0.64006501 -410.41502 0 964800 -410.41502 -410.41502 0.0059194482 -0.032232338 0.070028378 -0.020037695 -410.41502 0 964823 -410.41502 -410.41502 -0.024476564 -0.034882521 -0.025017999 -0.013529173 -410.41502 0 Loop time of 0.601441 on 1 procs for 408 steps with 116 atoms 69.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.414644285 -410.415023991 -410.415023991 Force two-norm initial, final = 0.293168 5.38191e-05 Force max component initial, final = 0.221934 2.98358e-05 Final line search alpha, max atom move = 1 2.98358e-05 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51913 | 0.51913 | 0.51913 | 0.0 | 86.31 Neigh | 0.021219 | 0.021219 | 0.021219 | 0.0 | 3.53 Comm | 0.024571 | 0.024571 | 0.024571 | 0.0 | 4.09 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00040245 | 0.00040245 | 0.00040245 | 0.0 | 0.07 Other | | 0.03603 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 964823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964823 -410.4462 -410.4462 -95.159884 242.04127 -209.41781 -318.10311 -410.4462 0 964900 -410.44677 -410.44677 -20.739395 -42.561757 -8.7723847 -10.884044 -410.44677 0 965000 -410.44679 -410.44679 -0.2741742 -0.29676077 -0.25719104 -0.2685708 -410.44679 0 965100 -410.44679 -410.44679 0.015651114 0.14947765 -0.038857916 -0.06366639 -410.44679 0 965200 -410.44679 -410.44679 0.0085230604 -0.021238077 0.041829706 0.0049775518 -410.44679 0 965237 -410.44679 -410.44679 0.00049317771 0.00033028756 0.00071280601 0.00043643957 -410.44679 0 Loop time of 0.874316 on 1 procs for 414 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.446200281 -410.446788297 -410.446788297 Force two-norm initial, final = 0.3972 1.29156e-06 Force max component initial, final = 0.272111 6.09769e-07 Final line search alpha, max atom move = 1 6.09769e-07 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68766 | 0.68766 | 0.68766 | 0.0 | 78.65 Neigh | 0.077507 | 0.077507 | 0.077507 | 0.0 | 8.86 Comm | 0.026185 | 0.026185 | 0.026185 | 0.0 | 2.99 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.00041246 | 0.00041246 | 0.00041246 | 0.0 | 0.05 Other | | 0.08247 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 965237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965237 -410.48105 -410.48105 -103.2747 301.48683 -260.9047 -350.40624 -410.48105 0 965300 -410.48177 -410.48177 -3.8742888 0.71069478 -8.910739 -3.4228223 -410.48177 0 965400 -410.48179 -410.48179 0.90513538 -0.1139746 1.344126 1.4852548 -410.48179 0 965500 -410.48179 -410.48179 0.77068429 1.4312304 0.43072729 0.45009522 -410.48179 0 965600 -410.48179 -410.48179 -0.029841554 -0.062425028 0.048504476 -0.075604109 -410.48179 0 965700 -410.48179 -410.48179 0.0031055047 0.0028740056 0.0031339629 0.0033085457 -410.48179 0 965800 -410.48179 -410.48179 1.160302e-06 -4.1561385e-06 8.5900774e-06 -9.5303287e-07 -410.48179 0 965875 -410.48179 -410.48179 -2.5149078e-06 -1.5423756e-06 -9.7851817e-07 -5.0238295e-06 -410.48179 0 Loop time of 0.636073 on 1 procs for 638 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 = -410.481054858 -410.481791197 -410.481791197 Force two-norm initial, final = 0.465713 4.59136e-09 Force max component initial, final = 0.299721 4.29755e-09 Final line search alpha, max atom move = 1 4.29755e-09 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54992 | 0.54992 | 0.54992 | 0.0 | 86.46 Neigh | 0.015661 | 0.015661 | 0.015661 | 0.0 | 2.46 Comm | 0.017517 | 0.017517 | 0.017517 | 0.0 | 2.75 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00060344 | 0.00060344 | 0.00060344 | 0.0 | 0.09 Other | | 0.05224 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 965875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965875 -410.51478 -410.51478 -112.99946 336.42453 -305.9639 -369.45901 -410.51478 0 965900 -410.51551 -410.51551 -14.437651 -52.163143 -26.098084 34.948274 -410.51551 0 966000 -410.51561 -410.51561 -4.667243 -17.279005 4.4912611 -1.213985 -410.51561 0 966100 -410.51562 -410.51562 -1.7606599 -0.0058107618 -2.405787 -2.870382 -410.51562 0 966200 -410.51562 -410.51562 0.22230912 1.8612735 -1.6879293 0.49358315 -410.51562 0 966300 -410.51562 -410.51562 0.0069150289 0.035762318 0.016728366 -0.031745597 -410.51562 0 966400 -410.51562 -410.51562 0.0022838475 0.00072096398 0.0048298336 0.0013007451 -410.51562 0 966471 -410.51562 -410.51562 0.00048303152 0.00085860717 -0.00040838159 0.00099886897 -410.51562 0 Loop time of 0.589247 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 = -410.51478151 -410.515621868 -410.515621868 Force two-norm initial, final = 0.511498 1.18505e-06 Force max component initial, final = 0.315992 8.54407e-07 Final line search alpha, max atom move = 1 8.54407e-07 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48018 | 0.48018 | 0.48018 | 0.0 | 81.49 Neigh | 0.042979 | 0.042979 | 0.042979 | 0.0 | 7.29 Comm | 0.017996 | 0.017996 | 0.017996 | 0.0 | 3.05 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.00051737 | 0.00051737 | 0.00051737 | 0.0 | 0.09 Other | | 0.04746 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 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 : 966471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966471 -410.54295 -410.54295 -87.054745 370.05318 -337.11043 -294.10698 -410.54295 0 966500 -410.54349 -410.54349 -50.5513 -71.981064 -32.460366 -47.212468 -410.54349 0 966600 -410.54354 -410.54354 -6.3565242 -6.8132746 -3.9279101 -8.3283879 -410.54354 0 966700 -410.54354 -410.54354 0.16060344 -0.36661615 -0.29835377 1.1467802 -410.54354 0 966800 -410.54355 -410.54355 0.42999004 0.40690491 0.41320727 0.46985795 -410.54355 0 966900 -410.54355 -410.54355 0.0037336204 -0.012397447 0.0014275792 0.022170729 -410.54355 0 967000 -410.54355 -410.54355 0.0011102354 0.0014587619 0.0011625982 0.00070934616 -410.54355 0 967100 -410.54355 -410.54355 -0.00012066557 -0.00010565022 -0.00013769683 -0.00011864966 -410.54355 0 967200 -410.54355 -410.54355 1.725433e-07 -4.4686759e-07 -3.1618106e-07 1.2806786e-06 -410.54355 0 967300 -410.54355 -410.54355 2.1019133e-09 -5.7613812e-09 5.1493388e-09 6.9177824e-09 -410.54355 0 967339 -410.54355 -410.54355 1.4675097e-08 1.0099021e-08 2.5907679e-08 8.0185909e-09 -410.54355 0 Loop time of 0.840491 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 = -410.542947809 -410.543545301 -410.543545301 Force two-norm initial, final = 0.503592 2.58917e-11 Force max component initial, final = 0.316465 2.21594e-11 Final line search alpha, max atom move = 1 2.21594e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72062 | 0.72062 | 0.72062 | 0.0 | 85.74 Neigh | 0.022103 | 0.022103 | 0.022103 | 0.0 | 2.63 Comm | 0.024065 | 0.024065 | 0.024065 | 0.0 | 2.86 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00084734 | 0.00084734 | 0.00084734 | 0.0 | 0.10 Other | | 0.0727 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 48 Dangerous builds = 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 : 967339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967339 -410.55963 -410.55963 -68.040154 366.88335 -360.29248 -210.71134 -410.55963 0 967400 -410.55993 -410.55993 2.4807519 3.6988079 4.3487966 -0.60534888 -410.55993 0 967500 -410.55994 -410.55994 -0.090573924 -0.070630067 -0.14278457 -0.058307137 -410.55994 0 967600 -410.55994 -410.55994 -0.012693015 -0.019051836 0.028890359 -0.04791757 -410.55994 0 967651 -410.55994 -410.55994 0.007155511 0.012770705 9.3215138e-05 0.0086026127 -410.55994 0 Loop time of 0.311565 on 1 procs for 312 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 = -410.559632914 -410.559936397 -410.559936397 Force two-norm initial, final = 0.478234 2.05845e-05 Force max component initial, final = 0.313728 1.09162e-05 Final line search alpha, max atom move = 1 1.09162e-05 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26787 | 0.26787 | 0.26787 | 0.0 | 85.98 Neigh | 0.007123 | 0.007123 | 0.007123 | 0.0 | 2.29 Comm | 0.0088882 | 0.0088882 | 0.0088882 | 0.0 | 2.85 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.00032377 | 0.00032377 | 0.00032377 | 0.0 | 0.10 Other | | 0.0273 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19450 ave 19450 max 19450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19450 Ave neighs/atom = 167.672 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 : 967651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967651 -410.5583 -410.5583 -5.6207315 353.94166 -363.53155 -7.2723077 -410.5583 0 967700 -410.55846 -410.55846 -1.2967805 -0.56223392 0.71020358 -4.0383111 -410.55846 0 967800 -410.55847 -410.55847 -2.2271104 -1.471326 -2.4604451 -2.74956 -410.55847 0 967900 -410.55847 -410.55847 -2.1212714 -1.7515057 -2.389251 -2.2230574 -410.55847 0 968000 -410.55847 -410.55847 -4.0147013 -3.3713477 -3.6358761 -5.03688 -410.55847 0 968100 -410.55848 -410.55848 0.054924802 -0.05111936 -0.04316784 0.25906161 -410.55848 0 968200 -410.55848 -410.55848 0.061172486 0.082437102 0.053585063 0.047495293 -410.55848 0 968300 -410.55848 -410.55848 -0.064608662 -0.076415717 -0.029161742 -0.088248527 -410.55848 0 968400 -410.55848 -410.55848 -0.0040688208 -0.00088352615 -0.0076316749 -0.0036912613 -410.55848 0 968410 -410.55848 -410.55848 -0.0053302882 -0.0088191041 0.0044174943 -0.011589255 -410.55848 0 Loop time of 0.737519 on 1 procs for 759 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.558301868 -410.55847548 -410.55847548 Force two-norm initial, final = 0.434667 1.305e-05 Force max component initial, final = 0.310846 9.90967e-06 Final line search alpha, max atom move = 1 9.90967e-06 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64309 | 0.64309 | 0.64309 | 0.0 | 87.20 Neigh | 0.0074556 | 0.0074556 | 0.0074556 | 0.0 | 1.01 Comm | 0.020427 | 0.020427 | 0.020427 | 0.0 | 2.77 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00076127 | 0.00076127 | 0.00076127 | 0.0 | 0.10 Other | | 0.06564 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 968410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968410 -410.53404 -410.53404 156.97511 365.11176 -324.4701 430.28367 -410.53404 0 968500 -410.53478 -410.53478 1.5684713 1.6810854 1.0054699 2.0188586 -410.53478 0 968600 -410.53479 -410.53479 0.44482096 -1.375552 2.6359519 0.074062925 -410.53479 0 968700 -410.53479 -410.53479 0.07330633 0.1101753 -0.10589868 0.21564236 -410.53479 0 968800 -410.53479 -410.53479 -0.014328037 0.26782918 -0.17557119 -0.1352421 -410.53479 0 968900 -410.53479 -410.53479 -2.9253207e-05 8.649971e-05 0.00021959796 -0.0003938573 -410.53479 0 969000 -410.53479 -410.53479 -2.188866e-08 5.9671546e-06 -3.4651283e-06 -2.5676923e-06 -410.53479 0 969100 -410.53479 -410.53479 -2.4268366e-07 -3.4502701e-07 -1.8953165e-07 -1.9349232e-07 -410.53479 0 969197 -410.53479 -410.53479 -1.177543e-08 -1.4414358e-08 -1.0209573e-08 -1.0702359e-08 -410.53479 0 Loop time of 0.765656 on 1 procs for 787 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.534043728 -410.534787028 -410.534787028 Force two-norm initial, final = 0.564136 1.80855e-11 Force max component initial, final = 0.367919 1.23237e-11 Final line search alpha, max atom move = 1 1.23237e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65925 | 0.65925 | 0.65925 | 0.0 | 86.10 Neigh | 0.016607 | 0.016607 | 0.016607 | 0.0 | 2.17 Comm | 0.021754 | 0.021754 | 0.021754 | 0.0 | 2.84 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.02 Modify | 0.0007484 | 0.0007484 | 0.0007484 | 0.0 | 0.10 Other | | 0.06716 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 969197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969197 -410.48503 -410.48503 189.52729 261.19303 -296.48962 603.87847 -410.48503 0 969200 -410.48527 -410.48527 178.75849 -23.883427 118.93365 441.22525 -410.48527 0 969300 -410.4867 -410.4867 -1.7649233 1.4524384 -3.7603626 -2.9868457 -410.4867 0 969400 -410.4867 -410.4867 -1.9656228 -1.8853851 -0.17246884 -3.8390145 -410.4867 0 969500 -410.4867 -410.4867 -0.38417002 -0.93211442 -0.46546328 0.24506764 -410.4867 0 969600 -410.4867 -410.4867 0.31231538 0.077081182 0.44878497 0.41107998 -410.4867 0 969694 -410.4867 -410.4867 0.0061623116 0.001225738 0.0050696027 0.012191594 -410.4867 0 Loop time of 0.501272 on 1 procs for 497 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.485032981 -410.486703687 -410.486703687 Force two-norm initial, final = 0.636799 1.66391e-05 Force max component initial, final = 0.516411 1.04241e-05 Final line search alpha, max atom move = 1 1.04241e-05 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41623 | 0.41623 | 0.41623 | 0.0 | 83.03 Neigh | 0.026809 | 0.026809 | 0.026809 | 0.0 | 5.35 Comm | 0.015043 | 0.015043 | 0.015043 | 0.0 | 3.00 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.000458 | 0.000458 | 0.000458 | 0.0 | 0.09 Other | | 0.04264 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 60 Dangerous builds = 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 : 969694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969694 -410.41249 -410.41249 219.5551 137.96477 -252.3592 773.05973 -410.41249 0 969700 -410.41471 -410.41471 16.415178 33.892983 94.31355 -78.961 -410.41471 0 969800 -410.41555 -410.41555 -1.7197084 -0.88540191 -0.92473789 -3.3489853 -410.41555 0 969900 -410.41557 -410.41557 0.79336096 -0.33594657 0.93554693 1.7804825 -410.41557 0 970000 -410.41557 -410.41557 -0.51720918 -0.41100016 -0.52061161 -0.62001576 -410.41557 0 970100 -410.41557 -410.41557 -0.092960037 -0.028741355 -0.22299487 -0.027143882 -410.41557 0 970179 -410.41557 -410.41557 0.0013204679 0.0020254124 0.001189974 0.00074601713 -410.41557 0 Loop time of 0.469238 on 1 procs for 485 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.412490245 -410.415566303 -410.415566303 Force two-norm initial, final = 0.740268 2.12445e-06 Force max component initial, final = 0.661178 1.73259e-06 Final line search alpha, max atom move = 1 1.73259e-06 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39206 | 0.39206 | 0.39206 | 0.0 | 83.55 Neigh | 0.023083 | 0.023083 | 0.023083 | 0.0 | 4.92 Comm | 0.013864 | 0.013864 | 0.013864 | 0.0 | 2.95 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00044084 | 0.00044084 | 0.00044084 | 0.0 | 0.09 Other | | 0.03969 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 970179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970179 -410.32086 -410.32086 281.28467 42.953155 -199.23581 1000.1367 -410.32086 0 970200 -410.32524 -410.32524 -11.086922 13.574588 -21.434905 -25.40045 -410.32524 0 970300 -410.32571 -410.32571 -3.5859583 -3.3228533 -12.429781 4.9947594 -410.32571 0 970400 -410.32573 -410.32573 5.1835372 2.9686466 8.0366613 4.5453037 -410.32573 0 970500 -410.32573 -410.32573 -0.12522009 -0.68748782 0.20245266 0.10937488 -410.32573 0 970600 -410.32573 -410.32573 0.12412792 0.22819226 -0.032759808 0.17695131 -410.32573 0 970700 -410.32573 -410.32573 0.050917781 0.013250351 0.077989709 0.061513282 -410.32573 0 970749 -410.32573 -410.32573 -0.030648337 -0.013158863 -0.033899488 -0.044886659 -410.32573 0 Loop time of 0.585103 on 1 procs for 570 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.320860455 -410.325727607 -410.325727607 Force two-norm initial, final = 0.918279 8.49965e-05 Force max component initial, final = 0.855535 3.83873e-05 Final line search alpha, max atom move = 1 3.83873e-05 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47705 | 0.47705 | 0.47705 | 0.0 | 81.53 Neigh | 0.04069 | 0.04069 | 0.04069 | 0.0 | 6.95 Comm | 0.017935 | 0.017935 | 0.017935 | 0.0 | 3.07 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00054336 | 0.00054336 | 0.00054336 | 0.0 | 0.09 Other | | 0.04878 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 96 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 970749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970749 -410.2175 -410.2175 328.30194 -40.836084 -143.80981 1169.5517 -410.2175 0 970800 -410.22364 -410.22364 24.507353 27.394323 36.353987 9.7737479 -410.22364 0 970900 -410.22391 -410.22391 -1.316541 -7.7844383 -3.1878428 7.0226579 -410.22391 0 971000 -410.22391 -410.22391 0.86590102 0.94900537 1.0181272 0.63057048 -410.22391 0 971100 -410.22391 -410.22391 0.58029268 0.55338547 0.59596959 0.59152298 -410.22391 0 971200 -410.22391 -410.22391 -0.43543423 -0.40202686 -0.72180106 -0.18247477 -410.22391 0 971300 -410.22391 -410.22391 0.056942347 0.06832143 -0.050238145 0.15274375 -410.22391 0 971400 -410.22391 -410.22391 0.001391427 0.0013667591 0.0053378756 -0.0025303536 -410.22391 0 971500 -410.22391 -410.22391 1.1413993e-05 9.7679957e-05 -4.1385419e-05 -2.2052559e-05 -410.22391 0 971600 -410.22391 -410.22391 2.437613e-08 3.4608102e-08 -2.8252223e-09 4.1345511e-08 -410.22391 0 971700 -410.22391 -410.22391 -3.9331281e-09 -5.1351514e-09 -2.700924e-09 -3.9633088e-09 -410.22391 0 971800 -410.22391 -410.22391 1.7280805e-09 -3.3604578e-09 8.043652e-09 5.0104721e-10 -410.22391 0 971886 -410.22391 -410.22391 -1.6384681e-09 -1.2977449e-09 -1.8431027e-09 -1.7745566e-09 -410.22391 0 Loop time of 1.31397 on 1 procs for 1137 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.217497187 -410.223908166 -410.223908166 Force two-norm initial, final = 1.06025 2.86123e-12 Force max component initial, final = 1.00068 1.57754e-12 Final line search alpha, max atom move = 1 1.57754e-12 Iterations, force evaluations = 1137 2274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1404 | 1.1404 | 1.1404 | 0.0 | 86.79 Neigh | 0.04592 | 0.04592 | 0.04592 | 0.0 | 3.49 Comm | 0.031299 | 0.031299 | 0.031299 | 0.0 | 2.38 Output | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.02 Modify | 0.0010376 | 0.0010376 | 0.0010376 | 0.0 | 0.08 Other | | 0.09512 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 971886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971886 -410.11093 -410.11093 390.46487 -54.957842 -65.290697 1291.6431 -410.11093 0 971900 -410.11727 -410.11727 246.57891 478.76319 -114.62707 375.6006 -410.11727 0 972000 -410.11863 -410.11863 -0.70095781 -0.36082638 -0.51786866 -1.2241784 -410.11863 0 972100 -410.11864 -410.11864 -0.51780518 -0.92104269 0.62816961 -1.2605425 -410.11864 0 972200 -410.11864 -410.11864 0.012217065 -0.10762042 0.047392412 0.096879207 -410.11864 0 972300 -410.11864 -410.11864 -6.4517154e-05 0.0013934551 -0.00091929333 -0.00066771325 -410.11864 0 972389 -410.11864 -410.11864 5.9883901e-07 3.6120043e-05 9.7127359e-08 -3.4420654e-05 -410.11864 0 Loop time of 0.60083 on 1 procs for 503 steps with 116 atoms 83.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.110932023 -410.118641143 -410.118641143 Force two-norm initial, final = 1.16206 7.38732e-08 Force max component initial, final = 1.10547 3.0932e-08 Final line search alpha, max atom move = 1 3.0932e-08 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50412 | 0.50412 | 0.50412 | 0.0 | 83.90 Neigh | 0.032247 | 0.032247 | 0.032247 | 0.0 | 5.37 Comm | 0.016229 | 0.016229 | 0.016229 | 0.0 | 2.70 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00051904 | 0.00051904 | 0.00051904 | 0.0 | 0.09 Other | | 0.04761 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 972389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972389 -410.00844 -410.00844 340.04807 -159.15686 -71.164829 1250.4659 -410.00844 0 972400 -410.01422 -410.01422 -126.68208 -138.92058 -129.14331 -111.98236 -410.01422 0 972500 -410.01537 -410.01537 11.901738 17.877281 12.590982 5.2369505 -410.01537 0 972600 -410.01538 -410.01538 -1.8251499 -5.3477877 -1.7824165 1.6547546 -410.01538 0 972700 -410.01538 -410.01538 -0.24045102 -0.33256664 -0.091422009 -0.29736442 -410.01538 0 972800 -410.01538 -410.01538 -0.002062823 -0.0021651645 -0.0031385748 -0.00088472969 -410.01538 0 972900 -410.01538 -410.01538 0.00012160776 4.6576908e-05 -3.5072687e-05 0.00035331907 -410.01538 0 973000 -410.01538 -410.01538 -7.484526e-09 -1.2383507e-07 4.2280958e-08 5.9100537e-08 -410.01538 0 973014 -410.01538 -410.01538 7.0561577e-07 3.0863752e-07 6.6026276e-07 1.147947e-06 -410.01538 0 Loop time of 0.641055 on 1 procs for 625 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.008441064 -410.015382523 -410.015382523 Force two-norm initial, final = 1.13309 1.20738e-09 Force max component initial, final = 1.07062 9.82641e-10 Final line search alpha, max atom move = 1 9.82641e-10 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52592 | 0.52592 | 0.52592 | 0.0 | 82.04 Neigh | 0.041245 | 0.041245 | 0.041245 | 0.0 | 6.43 Comm | 0.019728 | 0.019728 | 0.019728 | 0.0 | 3.08 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00056529 | 0.00056529 | 0.00056529 | 0.0 | 0.09 Other | | 0.05347 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 94 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 973014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973014 -409.91181 -409.91181 359.98197 -133.87565 -20.707739 1234.5293 -409.91181 0 973100 -409.91833 -409.91833 14.610372 1.5600846 22.373097 19.897934 -409.91833 0 973200 -409.91836 -409.91836 0.079782734 -0.52302899 1.2238319 -0.46145469 -409.91836 0 973292 -409.91837 -409.91837 0.027096595 0.0090322914 0.16058167 -0.088324174 -409.91837 0 Loop time of 0.294713 on 1 procs for 278 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.911805423 -409.918365256 -409.918365256 Force two-norm initial, final = 1.11343 0.000168529 Force max component initial, final = 1.05732 0.000137574 Final line search alpha, max atom move = 1 0.000137574 Iterations, force evaluations = 278 556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22762 | 0.22762 | 0.22762 | 0.0 | 77.24 Neigh | 0.034417 | 0.034417 | 0.034417 | 0.0 | 11.68 Comm | 0.0096083 | 0.0096083 | 0.0096083 | 0.0 | 3.26 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.01 Modify | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.09 Other | | 0.02277 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 973292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973292 -409.92965 -409.92965 -34.749418 -3.5720294 35.75457 -136.43079 -409.92965 0 973300 -409.92971 -409.92971 15.039403 1.5255728 48.611086 -5.0184513 -409.92971 0 973400 -409.92973 -409.92973 -3.0921805 -1.7039309 -2.89841 -4.6742007 -409.92973 0 973500 -409.92973 -409.92973 -0.14574269 -2.134712 0.35770211 1.3397819 -409.92973 0 973600 -409.92973 -409.92973 0.70296349 0.70922002 0.3551628 1.0445076 -409.92973 0 973700 -409.92973 -409.92973 -0.047547503 -0.037261681 -0.052556329 -0.052824499 -409.92973 0 973800 -409.92973 -409.92973 0.00020955872 0.00017359424 0.00019634566 0.00025873625 -409.92973 0 973900 -409.92973 -409.92973 -4.381747e-07 -4.9900811e-06 -5.0824569e-07 4.1838027e-06 -409.92973 0 974000 -409.92973 -409.92973 -2.57445e-09 6.9242177e-09 -1.1903678e-08 -2.7438893e-09 -409.92973 0 974100 -409.92973 -409.92973 -3.3087525e-09 -6.2598906e-09 -4.7392059e-11 -3.6189748e-09 -409.92973 0 974121 -409.92973 -409.92973 -2.3539761e-09 -9.025813e-10 -1.1533694e-09 -5.0059776e-09 -409.92973 0 Loop time of 0.769062 on 1 procs for 829 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.929645515 -409.929732988 -409.929732988 Force two-norm initial, final = 0.126151 4.78163e-12 Force max component initial, final = 0.116886 4.28893e-12 Final line search alpha, max atom move = 1 4.28893e-12 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67402 | 0.67402 | 0.67402 | 0.0 | 87.64 Neigh | 0.0069225 | 0.0069225 | 0.0069225 | 0.0 | 0.90 Comm | 0.021024 | 0.021024 | 0.021024 | 0.0 | 2.73 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 0.10 Other | | 0.06618 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 974121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974121 -409.83678 -409.83678 300.70079 -191.62042 -17.269283 1110.9921 -409.83678 0 974200 -409.84199 -409.84199 -2.5873908 -4.0152699 -4.4950488 0.74814643 -409.84199 0 974300 -409.84203 -409.84203 -5.8786186 -5.7951157 -7.1245392 -4.7162008 -409.84203 0 974400 -409.84203 -409.84203 0.10624754 0.11651163 0.035793558 0.16643744 -409.84203 0 974500 -409.84203 -409.84203 0.0036461826 0.0015858314 0.0053379136 0.0040148027 -409.84203 0 974600 -409.84203 -409.84203 6.3206732e-08 -3.2094037e-06 1.4385512e-06 1.9604727e-06 -409.84203 0 974635 -409.84203 -409.84203 -2.4267468e-10 1.3280352e-08 -1.7895033e-08 3.8866562e-09 -409.84203 0 Loop time of 0.507765 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 = -409.836782268 -409.842026523 -409.842026523 Force two-norm initial, final = 1.00932 1.20314e-10 Force max component initial, final = 0.951797 3.35626e-11 Final line search alpha, max atom move = 1 3.35626e-11 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41861 | 0.41861 | 0.41861 | 0.0 | 82.44 Neigh | 0.031965 | 0.031965 | 0.031965 | 0.0 | 6.30 Comm | 0.015088 | 0.015088 | 0.015088 | 0.0 | 2.97 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00046229 | 0.00046229 | 0.00046229 | 0.0 | 0.09 Other | | 0.04156 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 974635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974635 -409.76012 -409.76012 274.25859 -179.58749 6.4147034 995.94857 -409.76012 0 974700 -409.76431 -409.76431 -75.192852 -139.71222 -69.102882 -16.763453 -409.76431 0 974800 -409.76435 -409.76435 -1.0768147 0.63621074 1.7675085 -5.6341632 -409.76435 0 974900 -409.76435 -409.76435 -3.4992888 -3.7705911 -3.7721379 -2.9551373 -409.76435 0 975000 -409.76435 -409.76435 -0.0067857344 -0.031858513 -0.049047738 0.060549048 -409.76435 0 975100 -409.76435 -409.76435 0.00017295617 -0.00084919632 0.00091478903 0.00045327579 -409.76435 0 975200 -409.76435 -409.76435 1.4807763e-05 3.2669439e-05 -8.581964e-06 2.0335813e-05 -409.76435 0 975300 -409.76435 -409.76435 -9.9777616e-09 -2.1984965e-08 -3.4323055e-08 2.6374736e-08 -409.76435 0 975370 -409.76435 -409.76435 -8.2344738e-09 -1.7423679e-08 -6.1295662e-10 -6.6667856e-09 -409.76435 0 Loop time of 0.746912 on 1 procs for 735 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 = -409.760116283 -409.764354076 -409.764354076 Force two-norm initial, final = 0.905271 1.6189e-11 Force max component initial, final = 0.85349 1.49383e-11 Final line search alpha, max atom move = 1 1.49383e-11 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6298 | 0.6298 | 0.6298 | 0.0 | 84.32 Neigh | 0.030393 | 0.030393 | 0.030393 | 0.0 | 4.07 Comm | 0.021637 | 0.021637 | 0.021637 | 0.0 | 2.90 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00068331 | 0.00068331 | 0.00068331 | 0.0 | 0.09 Other | | 0.06425 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 Neighbor list builds = 72 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 975370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975370 -409.69557 -409.69557 257.30997 -149.07465 56.878844 864.1257 -409.69557 0 975400 -409.69853 -409.69853 -23.223228 -86.285236 -110.48943 127.10498 -409.69853 0 975500 -409.69874 -409.69874 1.5680982 1.5593828 2.3527579 0.79215396 -409.69874 0 975600 -409.69874 -409.69874 0.013035353 0.51680866 -0.29573111 -0.18197149 -409.69874 0 975700 -409.69874 -409.69874 0.43015294 0.27760681 0.57317485 0.43967716 -409.69874 0 975800 -409.69874 -409.69874 -0.10781032 -0.16027251 -0.06604837 -0.097110085 -409.69874 0 975900 -409.69874 -409.69874 -0.0016640012 0.057381637 -0.025622154 -0.036751487 -409.69874 0 976000 -409.69874 -409.69874 0.0010922162 0.0005472272 0.0018824358 0.00084698552 -409.69874 0 976100 -409.69874 -409.69874 -6.0102295e-06 -5.0228307e-05 -5.6586958e-05 8.8784577e-05 -409.69874 0 976200 -409.69874 -409.69874 2.2963514e-08 1.5842006e-07 6.4126734e-08 -1.5365625e-07 -409.69874 0 976300 -409.69874 -409.69874 -4.8623607e-09 -5.8220308e-09 -3.9004753e-10 -8.3750039e-09 -409.69874 0 976400 -409.69874 -409.69874 -3.9318483e-09 -2.7993607e-09 -5.7257712e-09 -3.2704132e-09 -409.69874 0 976418 -409.69874 -409.69874 9.4406075e-10 1.1651272e-09 1.2131791e-09 4.5387596e-10 -409.69874 0 Loop time of 1.1502 on 1 procs for 1048 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.695571446 -409.698743314 -409.698743314 Force two-norm initial, final = 0.785626 1.96473e-12 Force max component initial, final = 0.740737 1.04016e-12 Final line search alpha, max atom move = 1 1.04016e-12 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99329 | 0.99329 | 0.99329 | 0.0 | 86.36 Neigh | 0.022422 | 0.022422 | 0.022422 | 0.0 | 1.95 Comm | 0.028578 | 0.028578 | 0.028578 | 0.0 | 2.48 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.02 Modify | 0.0009973 | 0.0009973 | 0.0009973 | 0.0 | 0.09 Other | | 0.1047 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19520 ave 19520 max 19520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19520 Ave neighs/atom = 168.276 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 : 976418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976418 -409.6435 -409.6435 185.4493 -131.37934 4.4925188 683.23472 -409.6435 0 976500 -409.64547 -409.64547 -4.7244464 -12.542999 -6.5172388 4.8868989 -409.64547 0 976600 -409.64548 -409.64548 0.49779047 0.49319657 1.7810015 -0.78082667 -409.64548 0 976700 -409.64548 -409.64548 -0.071414515 -0.46228659 0.36843138 -0.12038833 -409.64548 0 976800 -409.64548 -409.64548 0.00056071782 0.0076192185 0.00096474706 -0.0069018121 -409.64548 0 976900 -409.64548 -409.64548 -0.00049563131 0.00080395077 -0.00093890974 -0.001351935 -409.64548 0 977000 -409.64548 -409.64548 -9.0822034e-06 -2.0340902e-05 -1.0820781e-05 3.9150731e-06 -409.64548 0 977100 -409.64548 -409.64548 6.3220132e-07 1.4596921e-06 -1.2823505e-06 1.7192624e-06 -409.64548 0 977200 -409.64548 -409.64548 -2.5918852e-09 -6.0872131e-09 -2.223034e-08 2.0541898e-08 -409.64548 0 977254 -409.64548 -409.64548 -8.147286e-09 -1.5109829e-08 -7.5454633e-09 -1.7865657e-09 -409.64548 0 Loop time of 0.918138 on 1 procs for 836 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.643499243 -409.645479481 -409.645479481 Force two-norm initial, final = 0.621682 1.49518e-11 Force max component initial, final = 0.58583 1.29596e-11 Final line search alpha, max atom move = 1 1.29596e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77081 | 0.77081 | 0.77081 | 0.0 | 83.95 Neigh | 0.020125 | 0.020125 | 0.020125 | 0.0 | 2.19 Comm | 0.022889 | 0.022889 | 0.022889 | 0.0 | 2.49 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00076199 | 0.00076199 | 0.00076199 | 0.0 | 0.08 Other | | 0.1034 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19538 ave 19538 max 19538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19538 Ave neighs/atom = 168.431 Neighbor list builds = 47 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 977254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977254 -409.60361 -409.60361 144.56715 -95.483947 8.8642292 520.32118 -409.60361 0 977300 -409.6047 -409.6047 -44.317531 -21.950855 -77.578219 -33.423519 -409.6047 0 977400 -409.60476 -409.60476 -0.90045885 -0.49394104 -1.3989869 -0.80844859 -409.60476 0 977500 -409.60476 -409.60476 -0.7709943 -0.74460008 -0.77014921 -0.7982336 -409.60476 0 977600 -409.60476 -409.60476 -0.0032188563 -0.00075031572 0.00010880056 -0.0090150537 -409.60476 0 977700 -409.60476 -409.60476 -1.4784375e-09 6.5993876e-09 -6.8096894e-09 -4.2250107e-09 -409.60476 0 977721 -409.60476 -409.60476 2.8834205e-08 -2.200032e-08 -2.532105e-08 1.3382399e-07 -409.60476 0 Loop time of 0.501927 on 1 procs for 467 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.603605132 -409.604758931 -409.604758931 Force two-norm initial, final = 0.472747 1.20853e-10 Force max component initial, final = 0.446232 1.14763e-10 Final line search alpha, max atom move = 1 1.14763e-10 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43058 | 0.43058 | 0.43058 | 0.0 | 85.79 Neigh | 0.014715 | 0.014715 | 0.014715 | 0.0 | 2.93 Comm | 0.013746 | 0.013746 | 0.013746 | 0.0 | 2.74 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.09 Other | | 0.04236 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19538 ave 19538 max 19538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19538 Ave neighs/atom = 168.431 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 : 977721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977721 -409.57641 -409.57641 70.944599 -77.645075 -40.614885 331.09376 -409.57641 0 977800 -409.57689 -409.57689 2.7870328 5.3481335 2.1789635 0.83400149 -409.57689 0 977900 -409.5769 -409.5769 -0.3588301 -0.31474895 -0.45673559 -0.30500578 -409.5769 0 978000 -409.5769 -409.5769 -0.32924808 -0.6981549 0.28028564 -0.569875 -409.5769 0 978100 -409.5769 -409.5769 -0.0024234788 0.035046555 0.011403329 -0.05372032 -409.5769 0 978200 -409.5769 -409.5769 -0.00031329876 -0.00057920119 -9.0366969e-05 -0.00027032812 -409.5769 0 978217 -409.5769 -409.5769 0.00030291958 0.0043249083 -0.00045095455 -0.002965195 -409.5769 0 Loop time of 0.565985 on 1 procs for 496 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.57641153 -409.576899428 -409.576899428 Force two-norm initial, final = 0.305885 4.53251e-06 Force max component initial, final = 0.283994 3.71016e-06 Final line search alpha, max atom move = 1 3.71016e-06 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49013 | 0.49013 | 0.49013 | 0.0 | 86.60 Neigh | 0.020307 | 0.020307 | 0.020307 | 0.0 | 3.59 Comm | 0.013972 | 0.013972 | 0.013972 | 0.0 | 2.47 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00046086 | 0.00046086 | 0.00046086 | 0.0 | 0.08 Other | | 0.04102 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 978217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978217 -409.56313 -409.56313 75.342401 62.35059 -28.653861 192.33047 -409.56313 0 978300 -409.56329 -409.56329 -2.5143446 0.26072961 -9.6374765 1.8337131 -409.56329 0 978400 -409.56329 -409.56329 -0.18346737 -0.30545607 -0.13911521 -0.10583083 -409.56329 0 978498 -409.56329 -409.56329 0.0012722099 0.0018497718 -0.0049834892 0.0069503472 -409.56329 0 Loop time of 0.310985 on 1 procs for 281 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.563128734 -409.563294629 -409.563294629 Force two-norm initial, final = 0.18202 1.16244e-05 Force max component initial, final = 0.164985 5.9622e-06 Final line search alpha, max atom move = 1 5.9622e-06 Iterations, force evaluations = 281 562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26119 | 0.26119 | 0.26119 | 0.0 | 83.99 Neigh | 0.013093 | 0.013093 | 0.013093 | 0.0 | 4.21 Comm | 0.0091083 | 0.0091083 | 0.0091083 | 0.0 | 2.93 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.01 Modify | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.09 Other | | 0.02728 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 978498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978498 -409.56325 -409.56325 0.092931599 2.0563776 -2.3416587 0.56407592 -409.56325 0 978500 -409.56325 -409.56325 48.135324 28.914244 57.948579 57.54315 -409.56325 0 978600 -409.56326 -409.56326 0.27637764 0.55772268 -0.87932966 1.1507399 -409.56326 0 978700 -409.56326 -409.56326 -0.0011942076 -0.050720608 0.033222324 0.013915661 -409.56326 0 978728 -409.56326 -409.56326 -0.0054427854 -0.020497538 -0.011750407 0.015919588 -409.56326 0 Loop time of 0.209318 on 1 procs for 230 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.563247477 -409.563256932 -409.563256932 Force two-norm initial, final = 0.0120799 2.90369e-05 Force max component initial, final = 0.00422044 1.75845e-05 Final line search alpha, max atom move = 1 1.75845e-05 Iterations, force evaluations = 230 460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18501 | 0.18501 | 0.18501 | 0.0 | 88.39 Neigh | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 0.36 Comm | 0.0055695 | 0.0055695 | 0.0055695 | 0.0 | 2.66 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.02 Modify | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.10 Other | | 0.01772 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 2 Dangerous builds = 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 : 978728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978728 -409.57659 -409.57659 -74.25341 -60.353818 26.15898 -188.56539 -409.57659 0 978800 -409.57675 -409.57675 -11.341246 -6.5082791 -14.476991 -13.038468 -409.57675 0 978900 -409.57675 -409.57675 0.25405161 0.56262123 0.4232616 -0.22372799 -409.57675 0 979000 -409.57675 -409.57675 -0.092179932 -0.18594177 -0.25242793 0.1618299 -409.57675 0 979100 -409.57675 -409.57675 -0.0016082565 -0.0022233434 -0.0019526503 -0.00064877585 -409.57675 0 979200 -409.57675 -409.57675 -4.096803e-08 6.6028582e-08 -1.2434992e-07 -6.4582753e-08 -409.57675 0 979300 -409.57675 -409.57675 -6.6170149e-09 2.0907893e-08 -3.4272889e-08 -6.4860484e-09 -409.57675 0 979305 -409.57675 -409.57675 3.2767154e-09 -9.5931475e-09 1.5383941e-08 4.039353e-09 -409.57675 0 Loop time of 0.563517 on 1 procs for 577 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 = -409.576588666 -409.576750288 -409.576750288 Force two-norm initial, final = 0.177978 1.91222e-11 Force max component initial, final = 0.161768 1.31962e-11 Final line search alpha, max atom move = 1 1.31962e-11 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48956 | 0.48956 | 0.48956 | 0.0 | 86.88 Neigh | 0.0093706 | 0.0093706 | 0.0093706 | 0.0 | 1.66 Comm | 0.015523 | 0.015523 | 0.015523 | 0.0 | 2.75 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00059247 | 0.00059247 | 0.00059247 | 0.0 | 0.11 Other | | 0.04838 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 979305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979305 -409.60401 -409.60401 -70.45107 78.640809 31.585551 -321.57957 -409.60401 0 979400 -409.60448 -409.60448 -3.1572488 9.2743988 -13.385419 -5.3607258 -409.60448 0 979500 -409.60448 -409.60448 -2.9663551 -9.025654 0.88939175 -0.76280307 -409.60448 0 979600 -409.60448 -409.60448 0.0042411731 -0.023681001 0.04533392 -0.0089293998 -409.60448 0 979700 -409.60448 -409.60448 0.00014753043 -0.0019173355 -0.0045960051 0.0069559319 -409.60448 0 979800 -409.60448 -409.60448 7.0635958e-09 6.7333727e-09 9.1027054e-09 5.3547095e-09 -409.60448 0 979826 -409.60448 -409.60448 7.1451757e-07 7.9660481e-07 7.8694177e-07 5.6000614e-07 -409.60448 0 Loop time of 0.503636 on 1 procs for 521 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 = -409.604008931 -409.60448488 -409.60448488 Force two-norm initial, final = 0.296943 1.07562e-09 Force max component initial, final = 0.275858 6.83252e-10 Final line search alpha, max atom move = 1 6.83252e-10 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42992 | 0.42992 | 0.42992 | 0.0 | 85.36 Neigh | 0.017492 | 0.017492 | 0.017492 | 0.0 | 3.47 Comm | 0.014055 | 0.014055 | 0.014055 | 0.0 | 2.79 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.02 Modify | 0.00046349 | 0.00046349 | 0.00046349 | 0.0 | 0.09 Other | | 0.04162 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19530 ave 19530 max 19530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19530 Ave neighs/atom = 168.362 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 : 979826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979826 -409.64394 -409.64394 -136.97243 95.959508 -12.490375 -494.38643 -409.64394 0 979900 -409.64503 -409.64503 13.804918 12.699279 16.292925 12.422549 -409.64503 0 980000 -409.64504 -409.64504 -0.023400788 0.13752937 -0.60074526 0.39301353 -409.64504 0 980100 -409.64504 -409.64504 0.39746127 0.21627093 0.65876899 0.31734389 -409.64504 0 980200 -409.64504 -409.64504 -0.022995973 0.3585579 -0.28101222 -0.1465336 -409.64504 0 980300 -409.64504 -409.64504 -0.010140402 0.025532893 -0.0033799136 -0.052574185 -409.64504 0 980400 -409.64504 -409.64504 0.0013653093 -0.019381251 0.040537056 -0.017059877 -409.64504 0 980500 -409.64504 -409.64504 0.0058545983 -0.003864226 0.0031676937 0.018260327 -409.64504 0 980600 -409.64504 -409.64504 -6.6141334e-07 -5.1468638e-05 -6.4589465e-05 0.00011407386 -409.64504 0 980694 -409.64504 -409.64504 -9.9541782e-09 -7.2935514e-07 -1.442015e-07 8.4369411e-07 -409.64504 0 Loop time of 1.62799 on 1 procs for 868 steps with 116 atoms 52.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.643936448 -409.64504214 -409.64504214 Force two-norm initial, final = 0.449906 9.68139e-10 Force max component initial, final = 0.424058 7.23712e-10 Final line search alpha, max atom move = 1 7.23712e-10 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4096 | 1.4096 | 1.4096 | 0.0 | 86.58 Neigh | 0.037375 | 0.037375 | 0.037375 | 0.0 | 2.30 Comm | 0.051881 | 0.051881 | 0.051881 | 0.0 | 3.19 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00087738 | 0.00087738 | 0.00087738 | 0.0 | 0.05 Other | | 0.1281 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19538 ave 19538 max 19538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19538 Ave neighs/atom = 168.431 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 : 980694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980694 -409.69617 -409.69617 -178.51195 122.41715 -11.587004 -646.36599 -409.69617 0 980700 -409.69752 -409.69752 104.24066 53.488031 149.04736 110.18659 -409.69752 0 980800 -409.69806 -409.69806 -10.67424 -36.248846 -5.4042428 9.6303695 -409.69806 0 980900 -409.69808 -409.69808 0.29260843 0.17686673 0.20388538 0.49707316 -409.69808 0 981000 -409.69808 -409.69808 0.0052775364 0.013762756 0.036347322 -0.034277469 -409.69808 0 981100 -409.69808 -409.69808 0.013325647 0.014015965 0.012049859 0.013911117 -409.69808 0 981200 -409.69808 -409.69808 1.9609956e-07 5.2145902e-07 1.3779276e-07 -7.0953107e-08 -409.69808 0 981300 -409.69808 -409.69808 5.9904198e-09 -1.0201945e-08 1.5644422e-08 1.2528782e-08 -409.69808 0 981376 -409.69808 -409.69808 -3.3836682e-10 2.2419355e-09 -6.3265059e-10 -2.6243854e-09 -409.69808 0 Loop time of 0.740074 on 1 procs for 682 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.696169022 -409.698076995 -409.698076995 Force two-norm initial, final = 0.587763 3.85474e-12 Force max component initial, final = 0.55433 2.25087e-12 Final line search alpha, max atom move = 1 2.25087e-12 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62055 | 0.62055 | 0.62055 | 0.0 | 83.85 Neigh | 0.026443 | 0.026443 | 0.026443 | 0.0 | 3.57 Comm | 0.027238 | 0.027238 | 0.027238 | 0.0 | 3.68 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.02 Modify | 0.00057173 | 0.00057173 | 0.00057173 | 0.0 | 0.08 Other | | 0.06514 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19530 ave 19530 max 19530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19530 Ave neighs/atom = 168.362 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 : 981376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981376 -409.76037 -409.76037 -235.38296 138.5343 -47.738149 -796.94504 -409.76037 0 981400 -409.76308 -409.76308 -20.061694 -5.1283731 -37.977322 -17.079388 -409.76308 0 981500 -409.76336 -409.76336 -2.1555323 -10.454271 4.4577841 -0.47011011 -409.76336 0 981600 -409.76336 -409.76336 -2.8145519 -2.1036902 -6.7436487 0.40368331 -409.76336 0 981700 -409.76336 -409.76336 -0.0082794543 -0.10075147 -0.49025608 0.56616918 -409.76336 0 981800 -409.76336 -409.76336 -0.050242316 -0.0029635866 -0.059278532 -0.088484829 -409.76336 0 981900 -409.76336 -409.76336 -2.0950442e-05 -3.9967961e-05 -1.5053246e-05 -7.83012e-06 -409.76336 0 982000 -409.76336 -409.76336 -5.5869341e-08 -5.6304223e-07 -1.4708812e-07 5.4252232e-07 -409.76336 0 982015 -409.76336 -409.76336 7.9915083e-08 2.6393106e-08 -1.7875941e-07 3.9211155e-07 -409.76336 0 Loop time of 0.638683 on 1 procs for 639 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.760372556 -409.763364501 -409.763364501 Force two-norm initial, final = 0.724259 5.4399e-10 Force max component initial, final = 0.683331 3.36237e-10 Final line search alpha, max atom move = 1 3.36237e-10 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54658 | 0.54658 | 0.54658 | 0.0 | 85.58 Neigh | 0.021514 | 0.021514 | 0.021514 | 0.0 | 3.37 Comm | 0.017603 | 0.017603 | 0.017603 | 0.0 | 2.76 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00059247 | 0.00059247 | 0.00059247 | 0.0 | 0.09 Other | | 0.05225 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 982015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982015 -409.83663 -409.83663 -264.96856 158.15818 -38.665446 -914.3984 -409.83663 0 982100 -409.84057 -409.84057 -11.768238 26.823604 -27.553184 -34.575133 -409.84057 0 982200 -409.84061 -409.84061 -0.75580027 -0.84517108 -0.61778456 -0.80444518 -409.84061 0 982300 -409.84061 -409.84061 -0.16709132 -0.024334503 -0.29280877 -0.18413069 -409.84061 0 982353 -409.84061 -409.84061 0.0066009769 -0.01300724 0.032253145 0.00055702503 -409.84061 0 Loop time of 0.358299 on 1 procs for 338 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.83662526 -409.840614377 -409.840614377 Force two-norm initial, final = 0.830512 5.35076e-05 Force max component initial, final = 0.783833 2.76411e-05 Final line search alpha, max atom move = 1 2.76411e-05 Iterations, force evaluations = 338 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2756 | 0.2756 | 0.2756 | 0.0 | 76.92 Neigh | 0.043933 | 0.043933 | 0.043933 | 0.0 | 12.26 Comm | 0.011341 | 0.011341 | 0.011341 | 0.0 | 3.17 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.01 Modify | 0.00029254 | 0.00029254 | 0.00029254 | 0.0 | 0.08 Other | | 0.02708 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 982353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982353 -409.92396 -409.92396 -307.85859 152.61608 7.3873802 -1083.5792 -409.92396 0 982400 -409.92904 -409.92904 -133.61908 -121.72502 -172.55203 -106.58018 -409.92904 0 982500 -409.92931 -409.92931 2.6864684 -1.3674805 4.6474364 4.7794491 -409.92931 0 982600 -409.92932 -409.92932 0.18028961 0.41994542 1.6621805 -1.5412571 -409.92932 0 982700 -409.92932 -409.92932 0.58061296 0.23587944 0.0029855921 1.5029738 -409.92932 0 982800 -409.92932 -409.92932 -0.0024956464 -0.012360405 -0.0082008994 0.013074365 -409.92932 0 982900 -409.92932 -409.92932 0.00045461891 0.0015178517 0.00044925229 -0.0006032473 -409.92932 0 983000 -409.92932 -409.92932 -9.9696582e-06 3.6602448e-05 -3.6440158e-05 -3.0071265e-05 -409.92932 0 983034 -409.92932 -409.92932 -5.8512797e-07 -8.9115155e-06 3.7538642e-06 3.4022674e-06 -409.92932 0 Loop time of 0.697275 on 1 procs for 681 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.923959921 -409.929318535 -409.929318535 Force two-norm initial, final = 0.975366 1.2061e-08 Force max component initial, final = 0.92858 7.63269e-09 Final line search alpha, max atom move = 1 7.63269e-09 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58598 | 0.58598 | 0.58598 | 0.0 | 84.04 Neigh | 0.032973 | 0.032973 | 0.032973 | 0.0 | 4.73 Comm | 0.019874 | 0.019874 | 0.019874 | 0.0 | 2.85 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00062752 | 0.00062752 | 0.00062752 | 0.0 | 0.09 Other | | 0.05769 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 983034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983034 -410.02217 -410.02217 -368.62044 74.657393 -7.1669396 -1173.3518 -410.02217 0 983100 -410.02844 -410.02844 -16.129157 -2.1711407 -41.95501 -4.2613216 -410.02844 0 983200 -410.02857 -410.02857 -1.9978821 -3.854294 -0.74611604 -1.3932362 -410.02857 0 983300 -410.02857 -410.02857 -1.0765006 -1.5698488 -0.91227658 -0.74737641 -410.02857 0 983400 -410.02857 -410.02857 -1.2068401 -1.3036171 -0.019754111 -2.2971492 -410.02857 0 983500 -410.02857 -410.02857 0.14846119 0.2138689 -0.23872397 0.47023864 -410.02857 0 983600 -410.02857 -410.02857 0.01026806 0.015108089 0.0010810415 0.014615049 -410.02857 0 983700 -410.02857 -410.02857 3.373121e-05 -3.0897322e-05 0.00046264698 -0.00033055603 -410.02857 0 983800 -410.02857 -410.02857 1.8282916e-07 -7.2910823e-10 2.343631e-07 3.1485349e-07 -410.02857 0 983822 -410.02857 -410.02857 -7.9769273e-09 -7.1937891e-09 -7.7607488e-09 -8.9762439e-09 -410.02857 0 Loop time of 0.893207 on 1 procs for 788 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.022169806 -410.02857357 -410.02857357 Force two-norm initial, final = 1.05053 1.26076e-11 Force max component initial, final = 1.00516 7.69088e-12 Final line search alpha, max atom move = 1 7.69088e-12 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75229 | 0.75229 | 0.75229 | 0.0 | 84.22 Neigh | 0.035259 | 0.035259 | 0.035259 | 0.0 | 3.95 Comm | 0.022876 | 0.022876 | 0.022876 | 0.0 | 2.56 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.02 Modify | 0.00072837 | 0.00072837 | 0.00072837 | 0.0 | 0.08 Other | | 0.08185 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 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 : 983822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983822 -410.12699 -410.12699 -319.79665 136.55574 49.25746 -1145.2032 -410.12699 0 983900 -410.13336 -410.13336 61.887125 76.931635 147.64233 -38.912589 -410.13336 0 984000 -410.13342 -410.13342 2.9002846 4.4713307 2.4444089 1.7851143 -410.13342 0 984100 -410.13342 -410.13342 0.11031327 0.49973123 -0.059286744 -0.10950468 -410.13342 0 984200 -410.13342 -410.13342 0.3741301 0.25131726 0.35858036 0.51249268 -410.13342 0 984300 -410.13342 -410.13342 0.0070481882 -0.0041035414 0.00561145 0.019636656 -410.13342 0 984310 -410.13342 -410.13342 -0.00059715114 -0.00083948343 -0.00070229572 -0.00024967427 -410.13342 0 Loop time of 0.471064 on 1 procs for 488 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 = -410.126989256 -410.133417596 -410.133417596 Force two-norm initial, final = 1.03364 2.28614e-06 Force max component initial, final = 0.980695 7.18499e-07 Final line search alpha, max atom move = 1 7.18499e-07 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38959 | 0.38959 | 0.38959 | 0.0 | 82.70 Neigh | 0.030398 | 0.030398 | 0.030398 | 0.0 | 6.45 Comm | 0.013787 | 0.013787 | 0.013787 | 0.0 | 2.93 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.00041747 | 0.00041747 | 0.00041747 | 0.0 | 0.09 Other | | 0.0368 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 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 : 984310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984310 -410.23242 -410.23242 -294.97252 96.543104 63.788065 -1045.2487 -410.23242 0 984400 -410.2387 -410.2387 -42.302324 -58.093344 -36.223734 -32.589894 -410.2387 0 984500 -410.23874 -410.23874 -0.085590267 -1.0064259 -0.76193794 1.511593 -410.23874 0 984600 -410.23874 -410.23874 0.41158046 1.3250243 -0.22014485 0.1298619 -410.23874 0 984700 -410.23874 -410.23874 -4.0939556e-06 -0.017652069 0.0085229416 0.0091168453 -410.23874 0 984800 -410.23874 -410.23874 0.00015979701 -4.8026651e-05 0.0004929017 3.4515988e-05 -410.23874 0 984900 -410.23874 -410.23874 -3.9512448e-07 6.7967253e-06 -1.5522678e-06 -6.4298309e-06 -410.23874 0 985000 -410.23874 -410.23874 -3.5948912e-07 -1.871174e-07 2.5828868e-07 -1.1496386e-06 -410.23874 0 985100 -410.23874 -410.23874 -1.026301e-07 -1.6448756e-08 -1.4881499e-07 -1.4262654e-07 -410.23874 0 985190 -410.23874 -410.23874 1.4758099e-08 4.951971e-09 9.1041841e-09 3.0218141e-08 -410.23874 0 Loop time of 0.910522 on 1 procs for 880 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 = -410.232423848 -410.238740598 -410.238740598 Force two-norm initial, final = 0.948244 2.8349e-11 Force max component initial, final = 0.894818 2.58752e-11 Final line search alpha, max atom move = 1 2.58752e-11 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76979 | 0.76979 | 0.76979 | 0.0 | 84.54 Neigh | 0.037425 | 0.037425 | 0.037425 | 0.0 | 4.11 Comm | 0.02597 | 0.02597 | 0.02597 | 0.0 | 2.85 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00083613 | 0.00083613 | 0.00083613 | 0.0 | 0.09 Other | | 0.07635 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 82 Dangerous builds = 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 : 985190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985190 -410.3343 -410.3343 -273.07294 40.28312 104.28247 -963.78441 -410.3343 0 985200 -410.33868 -410.33868 -78.338119 -248.23697 295.80434 -282.58173 -410.33868 0 985300 -410.33958 -410.33958 -9.6859814 -26.637229 1.5799497 -4.0006654 -410.33958 0 985400 -410.33959 -410.33959 6.4434184 10.69751 0.53773148 8.0950141 -410.33959 0 985500 -410.33959 -410.33959 -0.20488052 0.099625331 -0.27515677 -0.43911012 -410.33959 0 985600 -410.33959 -410.33959 -0.0418059 0.072740897 -0.19398664 -0.0041719531 -410.33959 0 985700 -410.33959 -410.33959 -0.00065395714 -0.0043946363 0.0046649464 -0.0022321816 -410.33959 0 985800 -410.33959 -410.33959 -5.8370118e-06 -4.6417193e-06 -1.5817272e-05 2.9479561e-06 -410.33959 0 985900 -410.33959 -410.33959 1.9520391e-06 6.814534e-06 1.2959364e-06 -2.2543531e-06 -410.33959 0 986000 -410.33959 -410.33959 4.3798456e-10 3.5719058e-09 2.3039904e-09 -4.5619425e-09 -410.33959 0 986076 -410.33959 -410.33959 2.6139298e-10 7.4731703e-09 1.0194387e-08 -1.6883378e-08 -410.33959 0 Loop time of 1.01539 on 1 procs for 886 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.334304176 -410.33959487 -410.33959487 Force two-norm initial, final = 0.876975 1.81791e-11 Force max component initial, final = 0.824818 1.44523e-11 Final line search alpha, max atom move = 1 1.44523e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8781 | 0.8781 | 0.8781 | 0.0 | 86.48 Neigh | 0.037101 | 0.037101 | 0.037101 | 0.0 | 3.65 Comm | 0.02474 | 0.02474 | 0.02474 | 0.0 | 2.44 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00080872 | 0.00080872 | 0.00080872 | 0.0 | 0.08 Other | | 0.07448 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 986076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986076 -410.42428 -410.42428 -212.65372 -3.1163222 169.67056 -804.51539 -410.42428 0 986100 -410.42792 -410.42792 7.2768196 -40.147811 41.130456 20.847814 -410.42792 0 986200 -410.42828 -410.42828 -7.3147186 -15.036239 1.159736 -8.0676524 -410.42828 0 986300 -410.4283 -410.4283 2.4215248 1.1593785 2.8788981 3.2262979 -410.4283 0 986400 -410.4283 -410.4283 1.4736594 2.3729489 1.6226273 0.42540198 -410.4283 0 986500 -410.4283 -410.4283 0.1759536 0.072850042 0.31094296 0.14406778 -410.4283 0 986600 -410.4283 -410.4283 0.12523168 0.3573999 -0.1767709 0.19506604 -410.4283 0 986700 -410.4283 -410.4283 0.14612064 0.099542176 0.099933424 0.23888633 -410.4283 0 986800 -410.4283 -410.4283 0.010411012 -0.0085946273 -0.00027743014 0.040105092 -410.4283 0 986900 -410.4283 -410.4283 0.0045030986 0.0042996625 0.0048418382 0.0043677952 -410.4283 0 987000 -410.4283 -410.4283 0.00018000844 -0.00041269523 0.00043990939 0.00051281115 -410.4283 0 987100 -410.4283 -410.4283 0.00047905925 0.0020640932 -0.0016926901 0.0010657746 -410.4283 0 987183 -410.4283 -410.4283 8.5292296e-08 -1.10394e-06 1.209453e-06 1.5036384e-07 -410.4283 0 Loop time of 1.22963 on 1 procs for 1107 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.424284859 -410.428296509 -410.428296509 Force two-norm initial, final = 0.744056 5.47814e-09 Force max component initial, final = 0.688342 1.10386e-09 Final line search alpha, max atom move = 1 1.10386e-09 Iterations, force evaluations = 1107 2214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0437 | 1.0437 | 1.0437 | 0.0 | 84.88 Neigh | 0.040487 | 0.040487 | 0.040487 | 0.0 | 3.29 Comm | 0.051392 | 0.051392 | 0.051392 | 0.0 | 4.18 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.02 Modify | 0.0010347 | 0.0010347 | 0.0010347 | 0.0 | 0.08 Other | | 0.09274 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 94 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 987183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987183 -410.49599 -410.49599 -159.099 -91.718709 224.5533 -610.13159 -410.49599 0 987200 -410.49803 -410.49803 -12.287522 -24.214809 -23.033527 10.385771 -410.49803 0 987300 -410.4983 -410.4983 1.2958948 -4.7204784 5.0879517 3.5202111 -410.4983 0 987400 -410.49831 -410.49831 0.236757 -0.54776609 0.044794381 1.2132427 -410.49831 0 987500 -410.49831 -410.49831 -0.0063426534 -0.001750269 -0.014875248 -0.0024024435 -410.49831 0 987600 -410.49831 -410.49831 -0.00011857268 0.00014064554 -0.00037375424 -0.00012260933 -410.49831 0 987700 -410.49831 -410.49831 -4.6215763e-08 -7.6941935e-07 -5.4881919e-08 6.8565398e-07 -410.49831 0 987800 -410.49831 -410.49831 -8.3944846e-08 -1.597239e-07 -1.8410787e-09 -9.0269564e-08 -410.49831 0 987861 -410.49831 -410.49831 2.7882316e-09 1.6986616e-09 4.3589116e-09 2.3071217e-09 -410.49831 0 Loop time of 0.697639 on 1 procs for 678 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 = -410.495985484 -410.498305099 -410.498305099 Force two-norm initial, final = 0.592522 5.17983e-12 Force max component initial, final = 0.521914 3.72749e-12 Final line search alpha, max atom move = 1 3.72749e-12 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58752 | 0.58752 | 0.58752 | 0.0 | 84.22 Neigh | 0.032761 | 0.032761 | 0.032761 | 0.0 | 4.70 Comm | 0.019891 | 0.019891 | 0.019891 | 0.0 | 2.85 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00061226 | 0.00061226 | 0.00061226 | 0.0 | 0.09 Other | | 0.05672 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 69 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 987861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987861 -410.54346 -410.54346 -133.02251 -215.45446 276.4218 -460.03488 -410.54346 0 987900 -410.54458 -410.54458 -5.2957644 9.6675694 -33.159839 7.6049762 -410.54458 0 988000 -410.54464 -410.54464 7.193387 -0.14156423 11.344717 10.377009 -410.54464 0 988100 -410.54464 -410.54464 -0.55914548 -0.13591686 1.5070953 -3.0486149 -410.54464 0 988200 -410.54464 -410.54464 0.20313293 0.28051445 -0.04497583 0.37386017 -410.54464 0 988300 -410.54464 -410.54464 -0.0028701757 0.0044767289 -0.017789054 0.0047017979 -410.54464 0 988400 -410.54464 -410.54464 3.4380845e-05 0.00032619061 -0.00014464135 -7.8406719e-05 -410.54464 0 988500 -410.54464 -410.54464 -5.907696e-06 -2.1181737e-05 1.0879546e-06 2.3706946e-06 -410.54464 0 988600 -410.54464 -410.54464 -1.1494254e-07 -6.1610326e-06 5.5523662e-06 2.6383869e-07 -410.54464 0 988700 -410.54464 -410.54464 -1.1347477e-08 -1.2401338e-08 -7.6672808e-09 -1.3973812e-08 -410.54464 0 988773 -410.54464 -410.54464 1.6044703e-09 -2.3682282e-10 1.8155713e-09 3.2346624e-09 -410.54464 0 Loop time of 0.894311 on 1 procs for 912 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 = -410.543462865 -410.544641276 -410.544641276 Force two-norm initial, final = 0.511343 3.8699e-12 Force max component initial, final = 0.393466 2.76697e-12 Final line search alpha, max atom move = 1 2.76697e-12 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77059 | 0.77059 | 0.77059 | 0.0 | 86.17 Neigh | 0.023062 | 0.023062 | 0.023062 | 0.0 | 2.58 Comm | 0.024716 | 0.024716 | 0.024716 | 0.0 | 2.76 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00084591 | 0.00084591 | 0.00084591 | 0.0 | 0.09 Other | | 0.07492 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 988773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988773 -410.56515 -410.56515 -63.06181 -296.21159 316.21324 -209.18708 -410.56515 0 988800 -410.56545 -410.56545 -8.1998771 -8.5172579 -8.9642447 -7.1181287 -410.56545 0 988900 -410.56547 -410.56547 1.0646239 0.88101879 1.4255918 0.8872611 -410.56547 0 989000 -410.56547 -410.56547 -1.4693342 -0.85504325 -1.6283931 -1.9245663 -410.56547 0 989100 -410.56547 -410.56547 0.048318274 0.40706305 0.033627227 -0.29573546 -410.56547 0 989200 -410.56547 -410.56547 -0.30474165 -0.43306826 -0.15330031 -0.32785637 -410.56547 0 989300 -410.56547 -410.56547 -0.017315551 -0.026786431 -0.022101657 -0.003058564 -410.56547 0 989400 -410.56547 -410.56547 -0.0060192978 -0.010551809 -0.023384166 0.015878082 -410.56547 0 989500 -410.56547 -410.56547 -1.4037448e-05 -0.00056340725 -0.00043311911 0.00095441402 -410.56547 0 989600 -410.56547 -410.56547 3.5148854e-07 3.5647518e-07 1.0328672e-07 5.9470371e-07 -410.56547 0 989700 -410.56547 -410.56547 -2.524493e-09 -1.6329663e-08 -9.4648143e-09 1.8220998e-08 -410.56547 0 989771 -410.56547 -410.56547 -1.7877986e-09 -2.8901724e-09 -2.7496565e-09 2.7643309e-10 -410.56547 0 Loop time of 0.99753 on 1 procs for 998 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 = -410.565148622 -410.565470698 -410.565470698 Force two-norm initial, final = 0.416091 3.86604e-12 Force max component initial, final = 0.270428 2.47213e-12 Final line search alpha, max atom move = 1 2.47213e-12 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86777 | 0.86777 | 0.86777 | 0.0 | 86.99 Neigh | 0.013963 | 0.013963 | 0.013963 | 0.0 | 1.40 Comm | 0.027421 | 0.027421 | 0.027421 | 0.0 | 2.75 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.02 Modify | 0.00094867 | 0.00094867 | 0.00094867 | 0.0 | 0.10 Other | | 0.0872 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19566 ave 19566 max 19566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19566 Ave neighs/atom = 168.672 Neighbor list builds = 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 : 989771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989771 -410.56265 -410.56265 6.6198193 -353.4767 343.10493 30.231231 -410.56265 0 989800 -410.56276 -410.56276 0.11108258 -0.51310723 0.63686832 0.20948663 -410.56276 0 989900 -410.56276 -410.56276 -0.62650662 0.081857952 -1.5416419 -0.4197359 -410.56276 0 990000 -410.56276 -410.56276 -0.21263986 0.64837912 -0.77649737 -0.50980132 -410.56276 0 990100 -410.56276 -410.56276 1.1971876 0.95411217 1.1119982 1.5254524 -410.56276 0 990200 -410.56276 -410.56276 0.011240887 0.044472613 0.010870817 -0.021620768 -410.56276 0 990300 -410.56276 -410.56276 0.00082095041 0.00058243217 0.0017063105 0.00017410853 -410.56276 0 990304 -410.56276 -410.56276 0.0011705808 0.00076234779 0.0020007832 0.00074861138 -410.56276 0 Loop time of 0.521733 on 1 procs for 533 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.562646696 -410.562759902 -410.562759902 Force two-norm initial, final = 0.422509 2.95895e-06 Force max component initial, final = 0.302281 1.71051e-06 Final line search alpha, max atom move = 1 1.71051e-06 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45568 | 0.45568 | 0.45568 | 0.0 | 87.34 Neigh | 0.0065653 | 0.0065653 | 0.0065653 | 0.0 | 1.26 Comm | 0.014266 | 0.014266 | 0.014266 | 0.0 | 2.73 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00046086 | 0.00046086 | 0.00046086 | 0.0 | 0.09 Other | | 0.04466 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 14 Dangerous builds = 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 : 990304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990304 -410.54094 -410.54094 65.816691 -380.40605 350.67631 227.17981 -410.54094 0 990400 -410.5413 -410.5413 0.56456912 0.57781554 0.55483525 0.56105658 -410.5413 0 990500 -410.5413 -410.5413 -0.054405187 0.080308154 0.13819428 -0.381718 -410.5413 0 990600 -410.5413 -410.5413 0.0057217605 0.22947902 -0.11701222 -0.095301524 -410.5413 0 990700 -410.5413 -410.5413 0.00052242131 -0.018077326 0.010212533 0.0094320566 -410.5413 0 990800 -410.5413 -410.5413 -7.0094298e-06 -9.5138785e-05 -7.4839487e-05 0.00014894998 -410.5413 0 990900 -410.5413 -410.5413 -2.8211408e-05 -8.3027624e-05 -2.7356325e-05 2.5749726e-05 -410.5413 0 990936 -410.5413 -410.5413 -2.4801982e-06 2.8117369e-06 -4.6112497e-06 -5.6410818e-06 -410.5413 0 Loop time of 0.98343 on 1 procs for 632 steps with 116 atoms 63.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.540938481 -410.54130452 -410.54130452 Force two-norm initial, final = 0.487552 8.79684e-09 Force max component initial, final = 0.325311 4.82375e-09 Final line search alpha, max atom move = 1 4.82375e-09 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85944 | 0.85944 | 0.85944 | 0.0 | 87.39 Neigh | 0.0081913 | 0.0081913 | 0.0081913 | 0.0 | 0.83 Comm | 0.016934 | 0.016934 | 0.016934 | 0.0 | 1.72 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00058722 | 0.00058722 | 0.00058722 | 0.0 | 0.06 Other | | 0.09817 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19530 ave 19530 max 19530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19530 Ave neighs/atom = 168.362 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 : 990936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990936 -410.50667 -410.50667 104.27712 -379.66885 338.17819 354.32201 -410.50667 0 991000 -410.50737 -410.50737 -2.1083073 0.76478767 -3.7920597 -3.29765 -410.50737 0 991100 -410.50738 -410.50738 -4.3053812 -2.5206347 -4.2942073 -6.1013016 -410.50738 0 991200 -410.50738 -410.50738 0.015848694 -0.060699304 0.085153809 0.023091576 -410.50738 0 991228 -410.50738 -410.50738 0.00035832626 0.0015536161 0.0011983764 -0.0016770137 -410.50738 0 Loop time of 0.67375 on 1 procs for 292 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.506665863 -410.507382889 -410.507382889 Force two-norm initial, final = 0.539265 7.8666e-06 Force max component initial, final = 0.324697 1.74197e-06 Final line search alpha, max atom move = 1 1.74197e-06 Iterations, force evaluations = 292 584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56162 | 0.56162 | 0.56162 | 0.0 | 83.36 Neigh | 0.049138 | 0.049138 | 0.049138 | 0.0 | 7.29 Comm | 0.00999 | 0.00999 | 0.00999 | 0.0 | 1.48 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.01 Modify | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.05 Other | | 0.05263 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19530 ave 19530 max 19530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19530 Ave neighs/atom = 168.362 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 991228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991228 -410.46648 -410.46648 122.46581 -354.12771 306.34665 415.17849 -410.46648 0 991300 -410.46741 -410.46741 10.048035 -15.287787 5.5907395 39.841153 -410.46741 0 991400 -410.46741 -410.46741 -0.27985362 -0.36121095 -1.6209531 1.1426032 -410.46741 0 991500 -410.46741 -410.46741 -0.1467297 0.08751003 -0.28866334 -0.23903578 -410.46741 0 991600 -410.46741 -410.46741 -0.046641612 -0.11976857 0.3619571 -0.38211336 -410.46741 0 991700 -410.46741 -410.46741 -0.016592255 -0.047382245 -0.023627204 0.021232684 -410.46741 0 991800 -410.46741 -410.46741 -0.0091143131 -0.011267115 -0.0094782158 -0.0065976088 -410.46741 0 991900 -410.46741 -410.46741 -0.0064043837 -0.0058382124 -0.0070248106 -0.006350128 -410.46741 0 992000 -410.46741 -410.46741 -6.6547493e-09 -1.7548952e-06 8.8649473e-07 8.4843618e-07 -410.46741 0 992042 -410.46741 -410.46741 2.9094243e-07 2.6403603e-07 3.2320774e-07 2.8558353e-07 -410.46741 0 Loop time of 1.20351 on 1 procs for 814 steps with 116 atoms 73.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.466480664 -410.467414654 -410.467414654 Force two-norm initial, final = 0.547671 5.25929e-10 Force max component initial, final = 0.355092 2.76406e-10 Final line search alpha, max atom move = 1 2.76406e-10 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99472 | 0.99472 | 0.99472 | 0.0 | 82.65 Neigh | 0.024221 | 0.024221 | 0.024221 | 0.0 | 2.01 Comm | 0.045089 | 0.045089 | 0.045089 | 0.0 | 3.75 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00088525 | 0.00088525 | 0.00088525 | 0.0 | 0.07 Other | | 0.1384 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 992042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992042 -410.42617 -410.42617 105.85008 -308.33801 247.88085 378.0074 -410.42617 0 992100 -410.427 -410.427 0.68163138 -0.87884256 -2.0077846 4.9315213 -410.427 0 992200 -410.42702 -410.42702 0.46641188 1.1596794 -0.049348873 0.28890508 -410.42702 0 992300 -410.42702 -410.42702 0.093354766 -0.086993923 0.32184639 0.045211827 -410.42702 0 992400 -410.42702 -410.42702 0.51445135 0.74571362 0.65425091 0.14338953 -410.42702 0 992500 -410.42702 -410.42702 -0.00059568445 -0.0001822586 -0.0016100203 5.2255518e-06 -410.42702 0 992600 -410.42702 -410.42702 -0.00089681074 -0.001288183 -0.0004814662 -0.00092078304 -410.42702 0 992700 -410.42702 -410.42702 -2.7427242e-06 6.6160649e-06 -1.018549e-05 -4.6587477e-06 -410.42702 0 992800 -410.42702 -410.42702 -1.1772247e-07 -1.0396556e-07 -9.5924099e-08 -1.5327774e-07 -410.42702 0 992888 -410.42702 -410.42702 2.621843e-08 2.185414e-08 1.5943119e-08 4.0858032e-08 -410.42702 0 Loop time of 0.932024 on 1 procs for 846 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.426168107 -410.427018684 -410.427018684 Force two-norm initial, final = 0.481598 4.21255e-11 Force max component initial, final = 0.323332 3.49446e-11 Final line search alpha, max atom move = 1 3.49446e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80933 | 0.80933 | 0.80933 | 0.0 | 86.84 Neigh | 0.018805 | 0.018805 | 0.018805 | 0.0 | 2.02 Comm | 0.024634 | 0.024634 | 0.024634 | 0.0 | 2.64 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00081944 | 0.00081944 | 0.00081944 | 0.0 | 0.09 Other | | 0.07828 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 38 Dangerous builds = 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 : 992888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992888 -410.3901 -410.3901 66.18358 -248.01352 176.12918 270.43508 -410.3901 0 992900 -410.39059 -410.39059 0.10090109 8.3655218 2.0973181 -10.160137 -410.39059 0 993000 -410.39069 -410.39069 2.2353816 2.603706 0.84661524 3.2558235 -410.39069 0 993100 -410.39069 -410.39069 0.26496603 0.25910087 0.21946444 0.31633279 -410.39069 0 993200 -410.39069 -410.39069 -0.0002745463 0.00020363845 0.00031375619 -0.0013410335 -410.39069 0 993300 -410.39069 -410.39069 1.5611533e-06 3.8016668e-07 3.7002287e-06 6.0306447e-07 -410.39069 0 993400 -410.39069 -410.39069 4.6941753e-09 9.1173525e-09 -2.3473077e-08 2.8438251e-08 -410.39069 0 993465 -410.39069 -410.39069 9.6610149e-09 8.2795264e-09 1.2190429e-08 8.5130892e-09 -410.39069 0 Loop time of 0.582482 on 1 procs for 577 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.390104843 -410.390691129 -410.390691129 Force two-norm initial, final = 0.36128 1.68647e-11 Force max component initial, final = 0.23134 1.04278e-11 Final line search alpha, max atom move = 1 1.04278e-11 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49585 | 0.49585 | 0.49585 | 0.0 | 85.13 Neigh | 0.019376 | 0.019376 | 0.019376 | 0.0 | 3.33 Comm | 0.016649 | 0.016649 | 0.016649 | 0.0 | 2.86 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.02 Modify | 0.00056005 | 0.00056005 | 0.00056005 | 0.0 | 0.10 Other | | 0.04993 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 993465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993465 -410.36188 -410.36188 81.296374 -106.41173 130.75797 219.54288 -410.36188 0 993500 -410.36224 -410.36224 -18.922028 -17.405621 -24.494658 -14.865804 -410.36224 0 993600 -410.36225 -410.36225 0.28653566 0.58039995 0.58133426 -0.30212722 -410.36225 0 993700 -410.36225 -410.36225 -0.9126446 -0.99171851 -0.97128004 -0.77493524 -410.36225 0 993800 -410.36225 -410.36225 0.18835018 0.58862948 0.46099934 -0.48457828 -410.36225 0 993900 -410.36225 -410.36225 0.0025668322 0.0017002844 -0.017217969 0.023218181 -410.36225 0 994000 -410.36225 -410.36225 0.00067651448 0.00017877958 0.0053472909 -0.003496527 -410.36225 0 994100 -410.36225 -410.36225 0.0034888101 -0.015817146 0.0046630246 0.021620552 -410.36225 0 994200 -410.36225 -410.36225 -1.52999e-06 1.9775977e-05 3.8147803e-05 -6.251375e-05 -410.36225 0 994300 -410.36225 -410.36225 -2.0098756e-06 -2.2912713e-06 -1.9512174e-06 -1.7871382e-06 -410.36225 0 994400 -410.36225 -410.36225 3.0050125e-09 5.2062652e-09 1.2161113e-08 -8.3523403e-09 -410.36225 0 994497 -410.36225 -410.36225 -1.7904698e-09 -6.2920568e-09 9.4245816e-10 -2.1810642e-11 -410.36225 0 Loop time of 1.08714 on 1 procs for 1032 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.361879952 -410.362248352 -410.362248352 Force two-norm initial, final = 0.249475 5.63545e-12 Force max component initial, final = 0.187818 5.38369e-12 Final line search alpha, max atom move = 1 5.38369e-12 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94023 | 0.94023 | 0.94023 | 0.0 | 86.49 Neigh | 0.016665 | 0.016665 | 0.016665 | 0.0 | 1.53 Comm | 0.030738 | 0.030738 | 0.030738 | 0.0 | 2.83 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.02 Modify | 0.0010667 | 0.0010667 | 0.0010667 | 0.0 | 0.10 Other | | 0.09825 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 994497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994497 -410.34443 -410.34443 54.615877 -52.142119 76.804819 139.18493 -410.34443 0 994500 -410.34444 -410.34444 80.503381 60.893586 38.412658 142.2039 -410.34444 0 994600 -410.34456 -410.34456 -3.2888589 -1.2050103 -5.556366 -3.1052004 -410.34456 0 994700 -410.34456 -410.34456 0.079094229 -0.06178719 -0.33755959 0.63662947 -410.34456 0 994800 -410.34456 -410.34456 -0.010068716 -0.037818209 0.055603306 -0.047991243 -410.34456 0 994891 -410.34456 -410.34456 -0.0032648162 0.019291541 -0.022540621 -0.0065453687 -410.34456 0 Loop time of 0.40457 on 1 procs for 394 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.34442519 -410.344564663 -410.344564663 Force two-norm initial, final = 0.151433 2.60857e-05 Force max component initial, final = 0.119082 1.92854e-05 Final line search alpha, max atom move = 1 1.92854e-05 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34593 | 0.34593 | 0.34593 | 0.0 | 85.51 Neigh | 0.010924 | 0.010924 | 0.010924 | 0.0 | 2.70 Comm | 0.01155 | 0.01155 | 0.01155 | 0.0 | 2.85 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.00039458 | 0.00039458 | 0.00039458 | 0.0 | 0.10 Other | | 0.03569 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 24 Dangerous builds = 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 : 994891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994891 -410.33811 -410.33811 48.38879 16.15553 38.230254 90.780585 -410.33811 0 994900 -410.33814 -410.33814 40.838493 62.294289 4.4157011 55.805489 -410.33814 0 995000 -410.33815 -410.33815 -5.0078971 -1.6218837 -4.7419363 -8.6598713 -410.33815 0 995100 -410.33815 -410.33815 -0.25915168 -1.0352685 -0.45523859 0.713052 -410.33815 0 995200 -410.33815 -410.33815 0.008975134 -0.19597604 -0.043761967 0.26666341 -410.33815 0 995300 -410.33815 -410.33815 -0.072739655 -0.38405196 0.13236937 0.033463626 -410.33815 0 995394 -410.33815 -410.33815 0.0053009981 0.0055813564 0.0037135838 0.0066080541 -410.33815 0 Loop time of 0.525744 on 1 procs for 503 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.338107416 -410.33815443 -410.33815443 Force two-norm initial, final = 0.0891022 1.03969e-05 Force max component initial, final = 0.0776721 5.65388e-06 Final line search alpha, max atom move = 1 5.65388e-06 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45341 | 0.45341 | 0.45341 | 0.0 | 86.24 Neigh | 0.0084991 | 0.0084991 | 0.0084991 | 0.0 | 1.62 Comm | 0.014992 | 0.014992 | 0.014992 | 0.0 | 2.85 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00054049 | 0.00054049 | 0.00054049 | 0.0 | 0.10 Other | | 0.04819 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 995394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995394 -410.34209 -410.34209 -34.888854 -11.397043 -32.467678 -60.801841 -410.34209 0 995400 -410.34211 -410.34211 14.630589 8.7112483 21.490228 13.690291 -410.34211 0 995500 -410.34212 -410.34212 1.8814825 -0.19235412 3.4951615 2.3416402 -410.34212 0 995600 -410.34212 -410.34212 0.57938005 1.2369955 -0.048373441 0.54951808 -410.34212 0 995700 -410.34212 -410.34212 0.18989259 0.67839446 -0.077053014 -0.03166368 -410.34212 0 995800 -410.34212 -410.34212 -0.13501813 0.026185906 0.0055848649 -0.43682515 -410.34212 0 995900 -410.34212 -410.34212 -0.050230211 -0.20754325 -0.047798132 0.10465075 -410.34212 0 996000 -410.34212 -410.34212 -0.019103198 -0.019216507 0.010429441 -0.048522529 -410.34212 0 996100 -410.34212 -410.34212 0.15960736 0.15871621 0.16150354 0.15860232 -410.34212 0 996200 -410.34212 -410.34212 -2.6102286e-05 6.5926971e-06 -0.00013195234 4.7052787e-05 -410.34212 0 996252 -410.34212 -410.34212 4.9955701e-07 -1.9422048e-05 -1.0243415e-05 3.1164135e-05 -410.34212 0 Loop time of 0.892363 on 1 procs for 858 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.342090961 -410.34212305 -410.34212305 Force two-norm initial, final = 0.0640715 3.28367e-08 Force max component initial, final = 0.0520242 2.6665e-08 Final line search alpha, max atom move = 1 2.6665e-08 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78057 | 0.78057 | 0.78057 | 0.0 | 87.47 Neigh | 0.0048246 | 0.0048246 | 0.0048246 | 0.0 | 0.54 Comm | 0.024714 | 0.024714 | 0.024714 | 0.0 | 2.77 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00086832 | 0.00086832 | 0.00086832 | 0.0 | 0.10 Other | | 0.08122 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 996252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996252 -410.35707 -410.35707 -69.580271 53.98834 -91.341849 -171.3873 -410.35707 0 996300 -410.35723 -410.35723 -6.1303985 1.5807307 -9.7815192 -10.190407 -410.35723 0 996400 -410.35724 -410.35724 -1.6346368 -1.7966428 -2.0712535 -1.0360141 -410.35724 0 996500 -410.35724 -410.35724 -1.1554938 -1.5262751 -0.93648487 -1.0037213 -410.35724 0 996600 -410.35724 -410.35724 -1.0304163 -0.91292795 -1.2123596 -0.9659613 -410.35724 0 996700 -410.35724 -410.35724 -0.073355945 0.12340913 -0.35451914 0.01104218 -410.35724 0 996800 -410.35724 -410.35724 0.0097472666 0.0086236819 0.015048146 0.005569972 -410.35724 0 996900 -410.35724 -410.35724 -2.2704488e-05 -1.4982227e-05 -2.1014285e-05 -3.2116953e-05 -410.35724 0 997000 -410.35724 -410.35724 -6.8407888e-07 9.6298587e-07 6.7081045e-07 -3.686033e-06 -410.35724 0 997085 -410.35724 -410.35724 3.2229114e-09 3.2381879e-09 3.1248136e-09 3.3057328e-09 -410.35724 0 Loop time of 0.971905 on 1 procs for 833 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.357073055 -410.357240288 -410.357240288 Force two-norm initial, final = 0.179962 1.06328e-11 Force max component initial, final = 0.146641 2.82847e-12 Final line search alpha, max atom move = 1 2.82847e-12 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81868 | 0.81868 | 0.81868 | 0.0 | 84.23 Neigh | 0.0091414 | 0.0091414 | 0.0091414 | 0.0 | 0.94 Comm | 0.025141 | 0.025141 | 0.025141 | 0.0 | 2.59 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.00088549 | 0.00088549 | 0.00088549 | 0.0 | 0.09 Other | | 0.1179 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 18 Dangerous builds = 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 : 997085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997085 -410.38239 -410.38239 -112.87641 95.488628 -154.04389 -280.07398 -410.38239 0 997100 -410.38276 -410.38276 0.027884808 -11.069093 19.603359 -8.4506121 -410.38276 0 997200 -410.38282 -410.38282 0.10623271 0.38442345 -0.019172389 -0.046552936 -410.38282 0 997300 -410.38282 -410.38282 -0.13197609 -0.084666984 0.21147978 -0.52274107 -410.38282 0 997355 -410.38282 -410.38282 0.017646032 0.034437181 -0.014118194 0.032619108 -410.38282 0 Loop time of 0.47352 on 1 procs for 270 steps with 116 atoms 59.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.382387504 -410.382819639 -410.382819639 Force two-norm initial, final = 0.296966 4.30411e-05 Force max component initial, final = 0.239621 2.94579e-05 Final line search alpha, max atom move = 1 2.94579e-05 Iterations, force evaluations = 270 540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42017 | 0.42017 | 0.42017 | 0.0 | 88.73 Neigh | 0.01284 | 0.01284 | 0.01284 | 0.0 | 2.71 Comm | 0.016196 | 0.016196 | 0.016196 | 0.0 | 3.42 Output | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.01 Modify | 0.00028849 | 0.00028849 | 0.00028849 | 0.0 | 0.06 Other | | 0.02396 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 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 : 997355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997355 -410.41525 -410.41525 -99.680546 235.99943 -199.79673 -335.24434 -410.41525 0 997400 -410.41587 -410.41587 -0.13702558 -1.6825957 -1.0038844 2.2754034 -410.41587 0 997500 -410.41589 -410.41589 0.20856191 0.23540424 0.31473201 0.075549464 -410.41589 0 997600 -410.41589 -410.41589 0.2183854 0.30552919 0.17438358 0.17524341 -410.41589 0 997700 -410.41589 -410.41589 0.0013378426 0.0042816742 0.0078429105 -0.008111057 -410.41589 0 997800 -410.41589 -410.41589 -2.8955266e-08 -2.9112143e-08 -2.0615844e-08 -3.713781e-08 -410.41589 0 997900 -410.41589 -410.41589 -7.7426405e-08 -1.1253806e-07 -5.1800029e-08 -6.7941125e-08 -410.41589 0 998000 -410.41589 -410.41589 -5.0654121e-09 -1.5391364e-09 -1.1020825e-08 -2.6362752e-09 -410.41589 0 998037 -410.41589 -410.41589 4.114529e-10 2.3705514e-09 2.4708305e-10 -1.3832757e-09 -410.41589 0 Loop time of 0.695551 on 1 procs for 682 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 = -410.415249477 -410.41589014 -410.41589014 Force two-norm initial, final = 0.402294 2.62582e-12 Force max component initial, final = 0.286797 2.02742e-12 Final line search alpha, max atom move = 1 2.02742e-12 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59722 | 0.59722 | 0.59722 | 0.0 | 85.86 Neigh | 0.014385 | 0.014385 | 0.014385 | 0.0 | 2.07 Comm | 0.019548 | 0.019548 | 0.019548 | 0.0 | 2.81 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00068927 | 0.00068927 | 0.00068927 | 0.0 | 0.10 Other | | 0.06358 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 998037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998037 -410.45188 -410.45188 -108.00539 295.84507 -248.12463 -371.73661 -410.45188 0 998100 -410.45268 -410.45268 -1.5642491 -4.941329 -6.43402 6.6826017 -410.45268 0 998200 -410.45269 -410.45269 -0.16278861 -0.62123528 0.066635 0.06623444 -410.45269 0 998300 -410.45269 -410.45269 -0.65483182 -1.135585 -0.45955345 -0.369357 -410.45269 0 998400 -410.45269 -410.45269 0.28742754 0.17813017 0.010304338 0.67384811 -410.45269 0 998500 -410.45269 -410.45269 -0.00092586624 -0.00093326306 -0.001176585 -0.00066775064 -410.45269 0 998600 -410.45269 -410.45269 -5.688702e-06 1.4186893e-05 -1.0574262e-05 -2.0678737e-05 -410.45269 0 998700 -410.45269 -410.45269 -3.2764436e-07 -8.9563009e-08 -7.6861938e-07 -1.2475069e-07 -410.45269 0 998800 -410.45269 -410.45269 -1.3804997e-09 3.6842479e-09 -6.2163523e-10 -7.2041117e-09 -410.45269 0 998900 -410.45269 -410.45269 4.6719485e-11 1.158885e-09 9.7340196e-09 -1.0752746e-08 -410.45269 0 998985 -410.45269 -410.45269 -3.3239884e-09 6.2887659e-09 -5.8619081e-09 -1.0398823e-08 -410.45269 0 Loop time of 1.39226 on 1 procs for 948 steps with 116 atoms 68.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.451881764 -410.452691851 -410.452691851 Force two-norm initial, final = 0.471273 1.15859e-11 Force max component initial, final = 0.317989 8.89621e-12 Final line search alpha, max atom move = 1 8.89621e-12 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1591 | 1.1591 | 1.1591 | 0.0 | 83.25 Neigh | 0.016017 | 0.016017 | 0.016017 | 0.0 | 1.15 Comm | 0.054318 | 0.054318 | 0.054318 | 0.0 | 3.90 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.01 Modify | 0.0009706 | 0.0009706 | 0.0009706 | 0.0 | 0.07 Other | | 0.1617 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 998985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998985 -410.48808 -410.48808 -139.80461 314.85966 -294.84921 -439.4243 -410.48808 0 999000 -410.48893 -410.48893 35.453042 91.005439 -5.6566536 21.010342 -410.48893 0 999100 -410.48911 -410.48911 1.1674141 9.2772428 -7.535139 1.7601384 -410.48911 0 999200 -410.48911 -410.48911 1.9366749 1.281122 4.6057984 -0.07689563 -410.48911 0 999300 -410.48911 -410.48911 -0.78142959 -0.46457266 -1.0957206 -0.78399549 -410.48911 0 999400 -410.48911 -410.48911 0.012591652 -0.014692797 -0.0073835533 0.059851305 -410.48911 0 999500 -410.48911 -410.48911 0.0055442956 0.019272188 -0.0011440479 -0.0014952532 -410.48911 0 999538 -410.48911 -410.48911 0.0017532932 0.0012731056 0.00020842152 0.0037783524 -410.48911 0 Loop time of 0.594343 on 1 procs for 553 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.488080488 -410.489110759 -410.489110759 Force two-norm initial, final = 0.538822 6.30595e-06 Force max component initial, final = 0.375858 3.23215e-06 Final line search alpha, max atom move = 1 3.23215e-06 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47647 | 0.47647 | 0.47647 | 0.0 | 80.17 Neigh | 0.054707 | 0.054707 | 0.054707 | 0.0 | 9.20 Comm | 0.016072 | 0.016072 | 0.016072 | 0.0 | 2.70 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00053763 | 0.00053763 | 0.00053763 | 0.0 | 0.09 Other | | 0.04645 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 52 Dangerous builds = 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 : 999538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999538 -410.51951 -410.51951 -118.60843 345.14745 -325.65561 -375.31712 -410.51951 0 999600 -410.5203 -410.5203 -14.584147 -9.8116793 -18.944254 -14.996508 -410.5203 0 999700 -410.52034 -410.52034 -5.4841537 -9.8139997 -2.0999333 -4.5385281 -410.52034 0 999800 -410.52034 -410.52034 0.037659249 0.013979459 0.012819005 0.086179283 -410.52034 0 999900 -410.52034 -410.52034 -0.12419897 0.17278996 -0.46146428 -0.0839226 -410.52034 0 1000000 -410.52034 -410.52034 -0.00095869256 -0.00084500676 -0.0010073288 -0.0010237422 -410.52034 0 1000100 -410.52034 -410.52034 -3.2840566e-05 -3.1221044e-05 -2.8125169e-05 -3.9175485e-05 -410.52034 0 1000200 -410.52034 -410.52034 -2.1070959e-07 -2.2704723e-07 -1.4658462e-07 -2.5849691e-07 -410.52034 0 1000300 -410.52034 -410.52034 1.3365567e-08 6.7323977e-09 1.2290114e-08 2.1074187e-08 -410.52034 0 1000400 -410.52034 -410.52034 -4.9285866e-09 -5.4329442e-10 -1.5959581e-08 1.7171153e-09 -410.52034 0 1000402 -410.52034 -410.52034 1.8886028e-09 1.3203051e-09 3.2772608e-09 1.0682426e-09 -410.52034 0 Loop time of 0.793542 on 1 procs for 864 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.519506217 -410.520337196 -410.520337196 Force two-norm initial, final = 0.52668 3.77189e-12 Force max component initial, final = 0.320986 2.80316e-12 Final line search alpha, max atom move = 1 2.80316e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69034 | 0.69034 | 0.69034 | 0.0 | 86.99 Neigh | 0.012138 | 0.012138 | 0.012138 | 0.0 | 1.53 Comm | 0.022099 | 0.022099 | 0.022099 | 0.0 | 2.78 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00077415 | 0.00077415 | 0.00077415 | 0.0 | 0.10 Other | | 0.06802 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 28 Dangerous builds = 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 : 1000402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000402 -410.54023 -410.54023 -55.993923 372.83303 -340.04506 -200.76974 -410.54023 0 1000500 -410.54056 -410.54056 0.085663412 -0.15838731 0.11051763 0.30485993 -410.54056 0 1000600 -410.54056 -410.54056 -0.35069142 -1.4565048 0.56726321 -0.16283272 -410.54056 0 1000700 -410.54056 -410.54056 0.29750835 0.001746063 0.39000067 0.5007783 -410.54056 0 1000800 -410.54056 -410.54056 -0.062892822 -0.07393919 -0.068384448 -0.046354826 -410.54056 0 1000900 -410.54056 -410.54056 -0.0031091281 -0.0033094096 -0.0029498174 -0.0030681574 -410.54056 0 1001000 -410.54056 -410.54056 -2.4441105e-05 -4.3667144e-05 -5.1270026e-05 2.1613854e-05 -410.54056 0 1001051 -410.54056 -410.54056 -3.5123783e-05 -4.1190444e-05 -3.9533822e-05 -2.4647084e-05 -410.54056 0 Loop time of 0.626053 on 1 procs for 649 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.540232246 -410.540561963 -410.540561963 Force two-norm initial, final = 0.468414 5.345e-08 Force max component initial, final = 0.318829 3.52108e-08 Final line search alpha, max atom move = 1 3.52108e-08 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53871 | 0.53871 | 0.53871 | 0.0 | 86.05 Neigh | 0.014458 | 0.014458 | 0.014458 | 0.0 | 2.31 Comm | 0.017729 | 0.017729 | 0.017729 | 0.0 | 2.83 Output | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.02 Modify | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 0.10 Other | | 0.05441 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 32 Dangerous builds = 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 : 1001051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001051 -410.54337 -410.54337 2.582937 355.15058 -337.63033 -9.7714405 -410.54337 0 1001100 -410.54348 -410.54348 1.0445502 -1.2688744 3.2340578 1.1684672 -410.54348 0 1001200 -410.54348 -410.54348 -0.11372198 -0.22699704 -1.1356424 1.0214735 -410.54348 0 1001300 -410.54348 -410.54348 0.018947297 -0.12983061 -0.19810717 0.38477967 -410.54348 0 1001400 -410.54348 -410.54348 -0.066685402 -0.10382656 -0.0653661 -0.030863552 -410.54348 0 1001500 -410.54348 -410.54348 -0.035928126 -0.040252074 -0.049880133 -0.01765217 -410.54348 0 1001600 -410.54348 -410.54348 -0.002481321 -0.0047425352 -0.006587429 0.0038860013 -410.54348 0 1001700 -410.54348 -410.54348 -6.2869986e-05 -3.7311801e-05 -7.5340523e-05 -7.5957634e-05 -410.54348 0 1001800 -410.54348 -410.54348 -1.2701855e-08 9.6781516e-08 -1.314406e-07 -3.4464832e-09 -410.54348 0 1001900 -410.54348 -410.54348 3.2791444e-09 -2.7101889e-09 4.5997347e-09 7.9478875e-09 -410.54348 0 1001986 -410.54348 -410.54348 -3.6432893e-09 -5.3379196e-09 -2.650703e-09 -2.9412454e-09 -410.54348 0 Loop time of 0.926098 on 1 procs for 935 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.543373408 -410.543477812 -410.543477812 Force two-norm initial, final = 0.419461 6.49871e-12 Force max component initial, final = 0.303695 4.56316e-12 Final line search alpha, max atom move = 1 4.56316e-12 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81958 | 0.81958 | 0.81958 | 0.0 | 88.50 Neigh | 0.00074506 | 0.00074506 | 0.00074506 | 0.0 | 0.08 Comm | 0.023722 | 0.023722 | 0.023722 | 0.0 | 2.56 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.0008831 | 0.0008831 | 0.0008831 | 0.0 | 0.10 Other | | 0.08099 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19466 ave 19466 max 19466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19466 Ave neighs/atom = 167.81 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1001986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001986 -410.52398 -410.52398 97.566113 326.66949 -317.70459 283.73343 -410.52398 0 1002000 -410.52437 -410.52437 -106.20015 -154.76955 -74.556299 -89.274602 -410.52437 0 1002100 -410.52446 -410.52446 4.0560008 14.501076 -1.7187863 -0.61428678 -410.52446 0 1002200 -410.52447 -410.52447 2.3347273 -0.78813089 3.4507991 4.3415137 -410.52447 0 1002300 -410.52447 -410.52447 0.15955844 0.25222462 -0.078512779 0.30496348 -410.52447 0 1002400 -410.52447 -410.52447 0.01062516 0.22779297 -0.33625959 0.1403421 -410.52447 0 1002500 -410.52447 -410.52447 6.547579e-05 -0.0017418233 0.0015839651 0.00035428565 -410.52447 0 1002600 -410.52447 -410.52447 1.0391835e-06 5.7015488e-07 1.1248743e-06 1.4225212e-06 -410.52447 0 1002700 -410.52447 -410.52447 -5.0331504e-09 -1.3127472e-08 2.2747242e-09 -4.2467034e-09 -410.52447 0 1002800 -410.52447 -410.52447 -1.4322957e-08 -2.1484306e-08 -1.2816394e-08 -8.6681719e-09 -410.52447 0 1002814 -410.52447 -410.52447 -1.7730025e-09 -1.3405181e-09 -2.5730512e-09 -1.4054382e-09 -410.52447 0 Loop time of 0.80652 on 1 procs for 828 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.523981993 -410.524466789 -410.524466789 Force two-norm initial, final = 0.464722 4.03094e-12 Force max component initial, final = 0.27934 2.20106e-12 Final line search alpha, max atom move = 1 2.20106e-12 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68677 | 0.68677 | 0.68677 | 0.0 | 85.15 Neigh | 0.026051 | 0.026051 | 0.026051 | 0.0 | 3.23 Comm | 0.023204 | 0.023204 | 0.023204 | 0.0 | 2.88 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.02 Modify | 0.00079632 | 0.00079632 | 0.00079632 | 0.0 | 0.10 Other | | 0.06953 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 54 Dangerous builds = 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 : 1002814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002814 -410.47952 -410.47952 169.51107 247.9232 -280.89865 541.50865 -410.47952 0 1002900 -410.48089 -410.48089 -1.05264 -70.046479 74.186728 -7.2981697 -410.48089 0 1003000 -410.48091 -410.48091 4.0135915 0.96198661 5.4035618 5.6752261 -410.48091 0 1003100 -410.48091 -410.48091 -0.12716477 -0.051825377 -0.27047092 -0.05919802 -410.48091 0 1003200 -410.48091 -410.48091 -0.0082768803 0.25143089 0.011251933 -0.28751347 -410.48091 0 1003300 -410.48091 -410.48091 0.0069788169 0.0071777962 0.012620923 0.0011377311 -410.48091 0 1003311 -410.48091 -410.48091 -0.017978753 -0.014806124 -0.029194856 -0.0099352783 -410.48091 0 Loop time of 0.483706 on 1 procs for 497 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.479517065 -410.480911478 -410.480911478 Force two-norm initial, final = 0.580702 2.93512e-05 Force max component initial, final = 0.463086 2.49764e-05 Final line search alpha, max atom move = 1 2.49764e-05 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40569 | 0.40569 | 0.40569 | 0.0 | 83.87 Neigh | 0.024778 | 0.024778 | 0.024778 | 0.0 | 5.12 Comm | 0.013961 | 0.013961 | 0.013961 | 0.0 | 2.89 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00042343 | 0.00042343 | 0.00042343 | 0.0 | 0.09 Other | | 0.03877 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 1003311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003311 -410.41143 -410.41143 205.67267 130.66019 -237.73265 724.09048 -410.41143 0 1003400 -410.41413 -410.41413 4.3152123 -20.23081 37.415682 -4.2392353 -410.41413 0 1003500 -410.41415 -410.41415 0.8052932 0.25898663 0.65308505 1.5038079 -410.41415 0 1003600 -410.41415 -410.41415 -0.6895489 -0.97209052 -0.41085828 -0.68569791 -410.41415 0 1003700 -410.41415 -410.41415 1.4739431 0.93466909 1.5363882 1.9507719 -410.41415 0 1003800 -410.41415 -410.41415 0.0037151105 -0.018811861 -0.0018147359 0.031771928 -410.41415 0 1003852 -410.41415 -410.41415 0.00037335052 0.0069471442 -0.0020709633 -0.0037561294 -410.41415 0 Loop time of 0.526318 on 1 procs for 541 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.411433418 -410.414146276 -410.414146276 Force two-norm initial, final = 0.694148 8.79238e-06 Force max component initial, final = 0.619305 5.94277e-06 Final line search alpha, max atom move = 1 5.94277e-06 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44006 | 0.44006 | 0.44006 | 0.0 | 83.61 Neigh | 0.025668 | 0.025668 | 0.025668 | 0.0 | 4.88 Comm | 0.015613 | 0.015613 | 0.015613 | 0.0 | 2.97 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.01 Modify | 0.00049686 | 0.00049686 | 0.00049686 | 0.0 | 0.09 Other | | 0.0444 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 59 Dangerous builds = 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 : 1003852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003852 -410.32355 -410.32355 269.83567 37.77704 -186.50882 958.2388 -410.32355 0 1003900 -410.3279 -410.3279 14.108877 8.9379602 42.603717 -9.2150471 -410.3279 0 1004000 -410.32802 -410.32802 2.0834494 1.7239592 0.29156087 4.2348282 -410.32802 0 1004100 -410.32803 -410.32803 -2.9601016 -2.6974159 -2.0731297 -4.1097592 -410.32803 0 1004200 -410.32803 -410.32803 -0.48052321 -0.33420974 0.44573163 -1.5530915 -410.32803 0 1004300 -410.32803 -410.32803 -0.028550725 -0.012432263 0.012376538 -0.08559645 -410.32803 0 1004400 -410.32803 -410.32803 -0.013070765 -0.018139828 -0.016199015 -0.0048734521 -410.32803 0 1004500 -410.32803 -410.32803 -0.0067883678 -0.0065061979 -0.005490868 -0.0083680376 -410.32803 0 1004535 -410.32803 -410.32803 0.0056420975 0.00044338024 0.0076458235 0.0088370886 -410.32803 0 Loop time of 0.667158 on 1 procs for 683 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 = -410.323552805 -410.328027609 -410.328027609 Force two-norm initial, final = 0.87904 1.24083e-05 Force max component initial, final = 0.819698 7.55764e-06 Final line search alpha, max atom move = 1 7.55764e-06 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55377 | 0.55377 | 0.55377 | 0.0 | 83.00 Neigh | 0.037791 | 0.037791 | 0.037791 | 0.0 | 5.66 Comm | 0.019902 | 0.019902 | 0.019902 | 0.0 | 2.98 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00065446 | 0.00065446 | 0.00065446 | 0.0 | 0.10 Other | | 0.05489 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 86 Dangerous builds = 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 : 1004535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004535 -410.22316 -410.22316 323.20428 -33.779406 -129.12891 1132.5211 -410.22316 0 1004600 -410.22912 -410.22912 -15.918751 13.32828 -18.866288 -42.218244 -410.22912 0 1004700 -410.2292 -410.2292 -6.5787158 -8.0847738 -0.85068964 -10.800684 -410.2292 0 1004800 -410.2292 -410.2292 -0.1058297 -0.28390472 -0.044671653 0.01108729 -410.2292 0 1004900 -410.2292 -410.2292 -0.16303135 -0.63215908 0.13276676 0.010298273 -410.2292 0 1005000 -410.2292 -410.2292 -0.00071111666 -0.00056236228 0.0013065045 -0.0028774922 -410.2292 0 1005100 -410.2292 -410.2292 -0.00023269262 -0.00042243654 -0.00010676628 -0.00016887504 -410.2292 0 1005109 -410.2292 -410.2292 0.00013786527 0.000134245 0.00013718566 0.00014216514 -410.2292 0 Loop time of 0.592529 on 1 procs for 574 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 = -410.223163301 -410.229203686 -410.229203686 Force two-norm initial, final = 1.02576 2.45213e-07 Force max component initial, final = 0.968989 1.21608e-07 Final line search alpha, max atom move = 1 1.21608e-07 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47808 | 0.47808 | 0.47808 | 0.0 | 80.68 Neigh | 0.04678 | 0.04678 | 0.04678 | 0.0 | 7.89 Comm | 0.018317 | 0.018317 | 0.018317 | 0.0 | 3.09 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00056553 | 0.00056553 | 0.00056553 | 0.0 | 0.10 Other | | 0.04868 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 114 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1005109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005109 -410.11874 -410.11874 354.86739 -82.296435 -78.26812 1225.1667 -410.11874 0 1005200 -410.12582 -410.12582 5.2870771 -30.788683 33.247176 13.402738 -410.12582 0 1005300 -410.12591 -410.12591 0.13662708 -0.27281287 1.9721977 -1.2895036 -410.12591 0 1005400 -410.12591 -410.12591 0.60063265 0.97960748 0.48124402 0.34104647 -410.12591 0 1005500 -410.12591 -410.12591 0.075196489 0.057637397 0.099714904 0.068237168 -410.12591 0 1005600 -410.12591 -410.12591 0.0021788373 0.0034080071 0.0014603005 0.0016682043 -410.12591 0 1005700 -410.12591 -410.12591 4.519944e-06 -2.9362674e-05 2.0001939e-05 2.2920567e-05 -410.12591 0 1005800 -410.12591 -410.12591 -1.2885276e-07 -1.7532144e-07 -1.1726115e-07 -9.3975708e-08 -410.12591 0 1005819 -410.12591 -410.12591 -2.9358522e-09 -3.8290992e-10 -1.0390403e-08 1.9657562e-09 -410.12591 0 Loop time of 0.701996 on 1 procs for 710 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.118737081 -410.125906839 -410.125906839 Force two-norm initial, final = 1.10621 4.83558e-11 Force max component initial, final = 1.04855 9.74801e-12 Final line search alpha, max atom move = 1 9.74801e-12 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58975 | 0.58975 | 0.58975 | 0.0 | 84.01 Neigh | 0.031363 | 0.031363 | 0.031363 | 0.0 | 4.47 Comm | 0.02051 | 0.02051 | 0.02051 | 0.0 | 2.92 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00069141 | 0.00069141 | 0.00069141 | 0.0 | 0.10 Other | | 0.05955 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1005819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005819 -410.01666 -410.01666 352.24625 -160.30299 -52.603091 1269.6448 -410.01666 0 1005900 -410.02382 -410.02382 4.0351335 -40.989489 10.53643 42.55846 -410.02382 0 1006000 -410.02392 -410.02392 1.9610377 -1.8924367 1.651522 6.1240278 -410.02392 0 1006100 -410.02392 -410.02392 0.048910037 0.081911423 -0.02838958 0.093208267 -410.02392 0 1006200 -410.02392 -410.02392 -0.065467892 -0.12841986 -0.015031648 -0.052952166 -410.02392 0 1006300 -410.02392 -410.02392 -0.00020738547 0.00024398259 -0.00090189118 3.5752174e-05 -410.02392 0 1006400 -410.02392 -410.02392 -2.1857264e-06 -8.3991072e-06 -5.1870641e-06 7.028992e-06 -410.02392 0 1006500 -410.02392 -410.02392 2.1516792e-09 9.8680196e-09 5.1147957e-09 -8.5277776e-09 -410.02392 0 1006600 -410.02392 -410.02392 6.6925834e-10 2.4618377e-09 -1.3532556e-09 8.9919292e-10 -410.02392 0 1006612 -410.02392 -410.02392 -9.1544689e-10 -2.6348516e-09 -1.0015119e-09 8.9002277e-10 -410.02392 0 Loop time of 0.819825 on 1 procs for 793 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.016659436 -410.023918638 -410.023918638 Force two-norm initial, final = 1.14736 2.82429e-12 Force max component initial, final = 1.08698 2.25711e-12 Final line search alpha, max atom move = 1 2.25711e-12 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67625 | 0.67625 | 0.67625 | 0.0 | 82.49 Neigh | 0.055638 | 0.055638 | 0.055638 | 0.0 | 6.79 Comm | 0.022257 | 0.022257 | 0.022257 | 0.0 | 2.71 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00074458 | 0.00074458 | 0.00074458 | 0.0 | 0.09 Other | | 0.06478 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 70 Dangerous builds = 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 : 1006612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006612 -409.92119 -409.92119 358.31705 -128.58712 -12.089633 1215.6279 -409.92119 0 1006700 -409.92752 -409.92752 84.105883 -0.30473521 97.834479 154.78791 -409.92752 0 1006800 -409.92758 -409.92758 -3.9395939 -8.4053961 0.24257445 -3.65596 -409.92758 0 1006900 -409.92758 -409.92758 2.5801377 4.6130938 0.66398722 2.4633321 -409.92758 0 1007000 -409.92758 -409.92758 -0.045285005 -0.094663821 -0.075520076 0.034328881 -409.92758 0 1007058 -409.92758 -409.92758 -0.00084233483 -0.0010603951 -0.00099045411 -0.00047615524 -409.92758 0 Loop time of 0.435426 on 1 procs for 446 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.921191236 -409.927582888 -409.927582888 Force two-norm initial, final = 1.09609 5.13304e-06 Force max component initial, final = 1.04109 1.05545e-06 Final line search alpha, max atom move = 1 1.05545e-06 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35442 | 0.35442 | 0.35442 | 0.0 | 81.40 Neigh | 0.032945 | 0.032945 | 0.032945 | 0.0 | 7.57 Comm | 0.013235 | 0.013235 | 0.013235 | 0.0 | 3.04 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.02 Modify | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 0.10 Other | | 0.03433 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 1007058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007058 -409.94269 -409.94269 -74.292324 -49.820891 27.748403 -200.80448 -409.94269 0 1007100 -409.94287 -409.94287 6.3597469 10.651003 8.8716286 -0.44339078 -409.94287 0 1007200 -409.94287 -409.94287 0.0074836435 -0.063443985 0.13343127 -0.047536351 -409.94287 0 1007300 -409.94287 -409.94287 -0.017834921 0.0094942538 -0.029058269 -0.033940749 -409.94287 0 1007400 -409.94287 -409.94287 -0.0018203326 -0.0021802276 0.0059147255 -0.0091954956 -409.94287 0 1007500 -409.94287 -409.94287 0.00013610616 0.00022522064 4.3412506e-05 0.00013968534 -409.94287 0 1007538 -409.94287 -409.94287 1.2542584e-05 7.0593121e-06 1.3086932e-05 1.7481507e-05 -409.94287 0 Loop time of 0.536563 on 1 procs for 480 steps with 116 atoms 90.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.942685453 -409.942874443 -409.942874443 Force two-norm initial, final = 0.186659 1.99899e-08 Force max component initial, final = 0.172032 1.49769e-08 Final line search alpha, max atom move = 1 1.49769e-08 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46466 | 0.46466 | 0.46466 | 0.0 | 86.60 Neigh | 0.01559 | 0.01559 | 0.01559 | 0.0 | 2.91 Comm | 0.01393 | 0.01393 | 0.01393 | 0.0 | 2.60 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00049186 | 0.00049186 | 0.00049186 | 0.0 | 0.09 Other | | 0.04179 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1007538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007538 -409.85089 -409.85089 323.81486 -154.58284 14.945484 1111.0819 -409.85089 0 1007600 -409.85611 -409.85611 57.915326 63.772746 51.23563 58.737602 -409.85611 0 1007700 -409.85621 -409.85621 7.3427332 5.8189411 7.9183648 8.2908937 -409.85621 0 1007800 -409.85621 -409.85621 1.9215037 3.3191202 2.1483322 0.29705866 -409.85621 0 1007900 -409.85621 -409.85621 0.056729372 -0.093324505 0.35761689 -0.09410427 -409.85621 0 1008000 -409.85621 -409.85621 -0.0084854066 -0.017446098 0.012046518 -0.02005664 -409.85621 0 1008028 -409.85621 -409.85621 0.00011048579 -0.00082158726 0.00076403157 0.00038901305 -409.85621 0 Loop time of 0.476144 on 1 procs for 490 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.850886541 -409.856209561 -409.856209561 Force two-norm initial, final = 1.00494 1.69245e-06 Force max component initial, final = 0.951815 7.04173e-07 Final line search alpha, max atom move = 1 7.04173e-07 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39466 | 0.39466 | 0.39466 | 0.0 | 82.89 Neigh | 0.028271 | 0.028271 | 0.028271 | 0.0 | 5.94 Comm | 0.014131 | 0.014131 | 0.014131 | 0.0 | 2.97 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00044274 | 0.00044274 | 0.00044274 | 0.0 | 0.09 Other | | 0.03854 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 66 Dangerous builds = 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 : 1008028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008028 -409.77579 -409.77579 291.96897 -174.80967 57.114275 993.6023 -409.77579 0 1008100 -409.77997 -409.77997 -0.90994657 3.0590315 2.0938253 -7.8826965 -409.77997 0 1008200 -409.77998 -409.77998 1.0382473 0.014187006 2.1728428 0.92771218 -409.77998 0 1008300 -409.77998 -409.77998 0.66908602 -0.53954531 0.46963228 2.0771711 -409.77998 0 1008400 -409.77998 -409.77998 7.0625582 2.9308729 9.30343 8.9533715 -409.77998 0 1008500 -409.77998 -409.77998 -0.2408123 -0.030191043 -0.33497795 -0.35726791 -409.77998 0 1008600 -409.77998 -409.77998 -0.18147248 -0.10501721 -0.24953673 -0.1898635 -409.77998 0 1008700 -409.77998 -409.77998 -0.018734693 -0.06926672 0.0082598691 0.0048027722 -409.77998 0 1008800 -409.77998 -409.77998 0.00082523251 -0.0081711043 0.002497414 0.0081493879 -409.77998 0 1008900 -409.77998 -409.77998 1.8770529e-06 1.2314629e-05 1.438376e-05 -2.106723e-05 -409.77998 0 1009000 -409.77998 -409.77998 2.7985805e-07 6.494707e-07 2.3259212e-08 1.6684423e-07 -409.77998 0 1009027 -409.77998 -409.77998 5.4725938e-08 -4.7825344e-08 3.5768964e-07 -1.4568648e-07 -409.77998 0 Loop time of 0.970379 on 1 procs for 999 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.775788491 -409.779980772 -409.779980772 Force two-norm initial, final = 0.904029 3.34284e-10 Force max component initial, final = 0.851449 3.06585e-10 Final line search alpha, max atom move = 1 3.06585e-10 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83541 | 0.83541 | 0.83541 | 0.0 | 86.09 Neigh | 0.023284 | 0.023284 | 0.023284 | 0.0 | 2.40 Comm | 0.027272 | 0.027272 | 0.027272 | 0.0 | 2.81 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.00098085 | 0.00098085 | 0.00098085 | 0.0 | 0.10 Other | | 0.08326 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1009027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009027 -409.71213 -409.71213 227.39733 -161.16187 7.6529655 835.7009 -409.71213 0 1009100 -409.71504 -409.71504 9.3178855 5.5349809 11.805192 10.613483 -409.71504 0 1009200 -409.71507 -409.71507 -0.30528042 2.3961551 -2.488758 -0.82323845 -409.71507 0 1009300 -409.71507 -409.71507 -0.046927734 -0.03046545 -0.078797236 -0.031520514 -409.71507 0 1009400 -409.71507 -409.71507 -0.0188209 -0.019008189 -0.019842011 -0.0176125 -409.71507 0 1009477 -409.71507 -409.71507 6.3321619e-05 -0.00017898399 0.00038996503 -2.1016184e-05 -409.71507 0 Loop time of 0.467475 on 1 procs for 450 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.712125754 -409.715070945 -409.715070945 Force two-norm initial, final = 0.760923 3.9298e-07 Force max component initial, final = 0.716346 3.34339e-07 Final line search alpha, max atom move = 1 3.34339e-07 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39032 | 0.39032 | 0.39032 | 0.0 | 83.49 Neigh | 0.025284 | 0.025284 | 0.025284 | 0.0 | 5.41 Comm | 0.013403 | 0.013403 | 0.013403 | 0.0 | 2.87 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.01 Modify | 0.00040841 | 0.00040841 | 0.00040841 | 0.0 | 0.09 Other | | 0.038 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19520 ave 19520 max 19520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19520 Ave neighs/atom = 168.276 Neighbor list builds = 53 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1009477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009477 -409.66018 -409.66018 188.9196 -129.56416 13.723482 682.59949 -409.66018 0 1009500 -409.66197 -409.66197 8.5454941 1.1442001 11.086552 13.40573 -409.66197 0 1009600 -409.66215 -409.66215 11.52688 14.101178 12.850622 7.6288397 -409.66215 0 1009700 -409.66215 -409.66215 0.23106157 1.6272734 -1.5784441 0.64435544 -409.66215 0 1009800 -409.66215 -409.66215 0.071436245 -0.12046945 0.32334966 0.011428528 -409.66215 0 1009900 -409.66215 -409.66215 -0.029424807 -0.21602578 0.21215966 -0.084408299 -409.66215 0 1010000 -409.66215 -409.66215 -0.007985306 -0.022742499 0.057943453 -0.059156872 -409.66215 0 1010100 -409.66215 -409.66215 -0.013392144 -0.015114935 -0.0031285093 -0.021932987 -409.66215 0 1010200 -409.66215 -409.66215 -0.017588934 -0.040597047 0.003939231 -0.016108984 -409.66215 0 1010300 -409.66215 -409.66215 -1.4226541e-06 9.3305639e-06 3.141021e-05 -4.5008736e-05 -409.66215 0 1010343 -409.66215 -409.66215 -5.9495584e-07 -1.0583238e-06 -1.8147985e-07 -5.4506383e-07 -409.66215 0 Loop time of 0.857134 on 1 procs for 866 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.66018473 -409.662154635 -409.662154635 Force two-norm initial, final = 0.621055 1.03594e-09 Force max component initial, final = 0.585249 9.07661e-10 Final line search alpha, max atom move = 1 9.07661e-10 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72779 | 0.72779 | 0.72779 | 0.0 | 84.91 Neigh | 0.031399 | 0.031399 | 0.031399 | 0.0 | 3.66 Comm | 0.024219 | 0.024219 | 0.024219 | 0.0 | 2.83 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.02 Modify | 0.0009017 | 0.0009017 | 0.0009017 | 0.0 | 0.11 Other | | 0.07264 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19538 ave 19538 max 19538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19538 Ave neighs/atom = 168.431 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 : 1010343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010343 -409.62083 -409.62083 108.5811 -122.38263 -42.362022 490.48795 -409.62083 0 1010400 -409.62186 -409.62186 -1.5498152 -3.7384988 -2.5864631 1.6755163 -409.62186 0 1010500 -409.62188 -409.62188 0.51332696 0.90466544 0.62799853 0.0073169186 -409.62188 0 1010600 -409.62188 -409.62188 0.60374234 0.92099292 0.36729163 0.52294247 -409.62188 0 1010700 -409.62188 -409.62188 0.57267971 0.63320571 0.63307391 0.45175953 -409.62188 0 1010800 -409.62188 -409.62188 0.082999088 0.26468719 -0.030210083 0.01452016 -409.62188 0 1010900 -409.62188 -409.62188 0.046385238 0.051189476 0.095377469 -0.0074112319 -409.62188 0 1011000 -409.62188 -409.62188 0.0093922363 0.0048105661 0.0018829661 0.021483177 -409.62188 0 1011100 -409.62188 -409.62188 4.4687487e-05 0.00016601732 -4.4007159e-05 1.2052301e-05 -409.62188 0 1011200 -409.62188 -409.62188 -2.0291565e-08 -4.5824427e-08 1.1747537e-08 -2.6797805e-08 -409.62188 0 1011285 -409.62188 -409.62188 1.4989987e-10 7.0293161e-10 3.3064714e-10 -5.8387914e-10 -409.62188 0 Loop time of 0.924096 on 1 procs for 942 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.620829802 -409.621878489 -409.621878489 Force two-norm initial, final = 0.452784 1.73845e-12 Force max component initial, final = 0.42062 6.02926e-13 Final line search alpha, max atom move = 1 6.02926e-13 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79721 | 0.79721 | 0.79721 | 0.0 | 86.27 Neigh | 0.021294 | 0.021294 | 0.021294 | 0.0 | 2.30 Comm | 0.025609 | 0.025609 | 0.025609 | 0.0 | 2.77 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00085902 | 0.00085902 | 0.00085902 | 0.0 | 0.09 Other | | 0.07896 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19538 ave 19538 max 19538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19538 Ave neighs/atom = 168.431 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 : 1011285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011285 -409.59451 -409.59451 77.640317 -73.475019 -23.749515 330.14548 -409.59451 0 1011300 -409.59492 -409.59492 -69.526236 -48.831604 -2.6056126 -157.14149 -409.59492 0 1011400 -409.59498 -409.59498 -5.374387 -4.1041905 0.76694768 -12.785918 -409.59498 0 1011500 -409.59498 -409.59498 -2.1777721 -2.5275253 -4.2118484 0.20605729 -409.59498 0 1011600 -409.59498 -409.59498 -0.4449366 -0.84896042 -0.28471431 -0.20113508 -409.59498 0 1011700 -409.59498 -409.59498 -0.015254708 0.025007385 0.087187177 -0.15795869 -409.59498 0 1011800 -409.59498 -409.59498 -0.00066849862 0.0024208339 -0.00010589238 -0.0043204374 -409.59498 0 1011900 -409.59498 -409.59498 -0.00015406137 -0.00021621587 -0.0003322007 8.6232472e-05 -409.59498 0 1011984 -409.59498 -409.59498 -4.8168481e-06 2.7576324e-05 6.8414057e-06 -4.8868274e-05 -409.59498 0 Loop time of 0.68882 on 1 procs for 699 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.594514199 -409.594982864 -409.594982864 Force two-norm initial, final = 0.302689 4.86053e-08 Force max component initial, final = 0.283155 4.19108e-08 Final line search alpha, max atom move = 1 4.19108e-08 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59372 | 0.59372 | 0.59372 | 0.0 | 86.19 Neigh | 0.016049 | 0.016049 | 0.016049 | 0.0 | 2.33 Comm | 0.019258 | 0.019258 | 0.019258 | 0.0 | 2.80 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.02 Modify | 0.0006659 | 0.0006659 | 0.0006659 | 0.0 | 0.10 Other | | 0.05899 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19546 ave 19546 max 19546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19546 Ave neighs/atom = 168.5 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 : 1011984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011984 -409.5816 -409.5816 93.545057 77.079338 1.0685333 202.4873 -409.5816 0 1012000 -409.58177 -409.58177 0.027662761 -0.48782507 -0.39732182 0.96813517 -409.58177 0 1012100 -409.58179 -409.58179 0.65613829 1.0569727 0.16010551 0.75133664 -409.58179 0 1012200 -409.58179 -409.58179 0.019482006 0.1154371 -0.013270523 -0.043720557 -409.58179 0 1012300 -409.58179 -409.58179 0.53185599 0.58682026 0.39050311 0.61824459 -409.58179 0 1012400 -409.58179 -409.58179 0.081603686 0.1327976 0.044418403 0.067595053 -409.58179 0 1012500 -409.58179 -409.58179 -0.001282579 -0.000566159 -0.0019990042 -0.0012825736 -409.58179 0 1012600 -409.58179 -409.58179 -7.2808613e-07 7.355127e-06 -2.295985e-05 1.3420465e-05 -409.58179 0 1012700 -409.58179 -409.58179 -1.6227154e-07 -3.6459498e-07 5.881543e-09 -1.2810118e-07 -409.58179 0 1012769 -409.58179 -409.58179 -1.4627509e-08 -1.908977e-08 -1.2836858e-08 -1.1955898e-08 -409.58179 0 Loop time of 1.49771 on 1 procs for 785 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.581604926 -409.581792361 -409.581792361 Force two-norm initial, final = 0.193161 2.24486e-11 Force max component initial, final = 0.173683 1.63749e-11 Final line search alpha, max atom move = 1 1.63749e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2574 | 1.2574 | 1.2574 | 0.0 | 83.96 Neigh | 0.029771 | 0.029771 | 0.029771 | 0.0 | 1.99 Comm | 0.053679 | 0.053679 | 0.053679 | 0.0 | 3.58 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.0007236 | 0.0007236 | 0.0007236 | 0.0 | 0.05 Other | | 0.156 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 30 Dangerous builds = 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 : 1012769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012769 -409.58205 -409.58205 -1.0629479 2.7893421 -2.4964902 -3.4816956 -409.58205 0 1012800 -409.58205 -409.58205 0.69489566 -0.59876253 6.4544565 -3.771007 -409.58205 0 1012900 -409.58206 -409.58206 0.09784586 -0.05310193 0.20775381 0.1388857 -409.58206 0 1013000 -409.58206 -409.58206 0.0024004177 0.00063766734 0.0027402259 0.0038233598 -409.58206 0 1013100 -409.58206 -409.58206 0.0019294308 0.005205264 -0.0060043659 0.0065873942 -409.58206 0 1013200 -409.58206 -409.58206 2.79613e-08 3.7367733e-08 1.944102e-08 2.7075146e-08 -409.58206 0 1013300 -409.58206 -409.58206 -1.78891e-09 -2.6359405e-09 -3.0315066e-09 3.007171e-10 -409.58206 0 1013327 -409.58206 -409.58206 -1.985016e-09 -2.1067932e-09 8.6720094e-10 -4.7154557e-09 -409.58206 0 Loop time of 0.755006 on 1 procs for 558 steps with 116 atoms 71.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.582045348 -409.582055162 -409.582055162 Force two-norm initial, final = 0.0127095 5.51128e-12 Force max component initial, final = 0.00450931 4.04503e-12 Final line search alpha, max atom move = 1 4.04503e-12 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68556 | 0.68556 | 0.68556 | 0.0 | 90.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014917 | 0.014917 | 0.014917 | 0.0 | 1.98 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.01 Modify | 0.00053549 | 0.00053549 | 0.00053549 | 0.0 | 0.07 Other | | 0.0539 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 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 : 1013327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013327 -409.59565 -409.59565 -94.840448 -71.861345 -5.8502294 -206.80977 -409.59565 0 1013400 -409.59584 -409.59584 -2.5345151 -3.7986036 -3.4129851 -0.39195653 -409.59584 0 1013500 -409.59584 -409.59584 0.086459447 0.67243216 -0.012378663 -0.40067515 -409.59584 0 1013600 -409.59584 -409.59584 -0.14588681 -0.048392343 -0.2983091 -0.090958991 -409.59584 0 1013700 -409.59584 -409.59584 3.9371925e-06 0.0011646274 -0.0010031587 -0.00014965719 -409.59584 0 1013800 -409.59584 -409.59584 -4.8182689e-08 -1.9766211e-07 -8.8887882e-09 6.2002834e-08 -409.59584 0 1013900 -409.59584 -409.59584 -8.7412902e-08 -1.1855223e-07 -9.6949643e-08 -4.6736836e-08 -409.59584 0 1014000 -409.59584 -409.59584 -2.227094e-09 -2.9260741e-09 -9.0428161e-09 5.2876082e-09 -409.59584 0 1014100 -409.59584 -409.59584 -5.8446692e-10 -3.2030473e-09 -2.7919994e-10 1.7288465e-09 -409.59584 0 1014110 -409.59584 -409.59584 -2.1694569e-09 -6.8747918e-10 -2.7604212e-09 -3.0604703e-09 -409.59584 0 Loop time of 1.01015 on 1 procs for 783 steps with 116 atoms 76.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.595646691 -409.595843961 -409.595843961 Force two-norm initial, final = 0.195335 3.78436e-12 Force max component initial, final = 0.177406 2.62529e-12 Final line search alpha, max atom move = 1 2.62529e-12 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8811 | 0.8811 | 0.8811 | 0.0 | 87.23 Neigh | 0.0083892 | 0.0083892 | 0.0083892 | 0.0 | 0.83 Comm | 0.037095 | 0.037095 | 0.037095 | 0.0 | 3.67 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00068951 | 0.00068951 | 0.00068951 | 0.0 | 0.07 Other | | 0.08274 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 18 Dangerous builds = 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 : 1014110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014110 -409.62279 -409.62279 -73.293114 80.273213 24.139611 -324.29216 -409.62279 0 1014200 -409.62325 -409.62325 2.8232786 4.7972627 -0.075115573 3.7476886 -409.62325 0 1014300 -409.62326 -409.62326 0.025346797 0.0037324382 -0.066263038 0.13857099 -409.62326 0 1014400 -409.62326 -409.62326 0.0032995234 -0.007926629 0.014743626 0.0030815731 -409.62326 0 1014500 -409.62326 -409.62326 -1.9650014e-05 0.00024866501 -0.00029582334 -1.1791718e-05 -409.62326 0 1014600 -409.62326 -409.62326 5.3273092e-10 -8.1928004e-10 3.2578082e-09 -8.4033545e-10 -409.62326 0 1014700 -409.62326 -409.62326 -2.0301988e-10 6.561637e-09 -3.8273197e-09 -3.3433769e-09 -409.62326 0 1014744 -409.62326 -409.62326 -5.5616155e-10 1.1055811e-10 -1.0075773e-09 -7.7146544e-10 -409.62326 0 Loop time of 0.688466 on 1 procs for 634 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.62278743 -409.623259626 -409.623259626 Force two-norm initial, final = 0.298786 2.04906e-12 Force max component initial, final = 0.27816 8.64163e-13 Final line search alpha, max atom move = 1 8.64163e-13 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55756 | 0.55756 | 0.55756 | 0.0 | 80.99 Neigh | 0.046499 | 0.046499 | 0.046499 | 0.0 | 6.75 Comm | 0.030052 | 0.030052 | 0.030052 | 0.0 | 4.37 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00062442 | 0.00062442 | 0.00062442 | 0.0 | 0.09 Other | | 0.05362 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19530 ave 19530 max 19530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19530 Ave neighs/atom = 168.362 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 : 1014744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014744 -409.66296 -409.66296 -112.88312 115.71529 27.339855 -481.70449 -409.66296 0 1014800 -409.66399 -409.66399 1.5444144 12.551904 -9.6943929 1.7757319 -409.66399 0 1014900 -409.66401 -409.66401 -1.0071481 -0.78961961 -1.8101657 -0.42165884 -409.66401 0 1015000 -409.66401 -409.66401 -0.70204688 -2.3965863 -0.47399854 0.76444423 -409.66401 0 1015100 -409.66401 -409.66401 -0.004786924 -0.042904741 -0.12681791 0.15536187 -409.66401 0 1015200 -409.66401 -409.66401 -6.5020016e-06 7.7996709e-07 1.9159425e-05 -3.9445397e-05 -409.66401 0 1015300 -409.66401 -409.66401 -3.3866346e-08 4.6485607e-07 5.6339826e-08 -6.2279493e-07 -409.66401 0 1015400 -409.66401 -409.66401 -8.3414566e-08 -1.0910109e-07 -1.941421e-07 5.2999491e-08 -409.66401 0 1015466 -409.66401 -409.66401 -6.0200834e-09 -2.5670173e-09 -5.3890521e-09 -1.0104181e-08 -409.66401 0 Loop time of 0.988015 on 1 procs for 722 steps with 116 atoms 73.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.662958041 -409.664014474 -409.664014474 Force two-norm initial, final = 0.44293 1.06036e-11 Force max component initial, final = 0.413141 8.66665e-12 Final line search alpha, max atom move = 1 8.66665e-12 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86227 | 0.86227 | 0.86227 | 0.0 | 87.27 Neigh | 0.025554 | 0.025554 | 0.025554 | 0.0 | 2.59 Comm | 0.024644 | 0.024644 | 0.024644 | 0.0 | 2.49 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.01 Modify | 0.00071239 | 0.00071239 | 0.00071239 | 0.0 | 0.07 Other | | 0.0747 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1015466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015466 -409.71539 -409.71539 -177.64707 127.04646 -15.621522 -644.36614 -409.71539 0 1015500 -409.71722 -409.71722 83.249457 85.698336 102.39709 61.652941 -409.71722 0 1015600 -409.71731 -409.71731 9.7048549 4.1422702 14.875506 10.096788 -409.71731 0 1015700 -409.71731 -409.71731 0.57880695 0.93502406 0.56934465 0.23205214 -409.71731 0 1015800 -409.71731 -409.71731 0.41883893 0.26704209 0.73843779 0.25103692 -409.71731 0 1015900 -409.71731 -409.71731 0.011393561 0.0754051 0.11527247 -0.15649689 -409.71731 0 1016000 -409.71731 -409.71731 -0.12752163 -0.067044926 -0.29335351 -0.022166445 -409.71731 0 1016100 -409.71731 -409.71731 0.0023856789 0.0041142734 0.0042796867 -0.0012369235 -409.71731 0 1016200 -409.71731 -409.71731 -1.6699813e-05 -0.00015244486 0.00012495605 -2.2610625e-05 -409.71731 0 1016300 -409.71731 -409.71731 1.6042842e-08 -1.0608785e-07 2.8782301e-08 1.2543408e-07 -409.71731 0 1016388 -409.71731 -409.71731 7.6109374e-10 8.5956302e-09 5.1284033e-09 -1.1440752e-08 -409.71731 0 Loop time of 1.15204 on 1 procs for 922 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.715394267 -409.717306481 -409.717306481 Force two-norm initial, final = 0.58689 1.36059e-11 Force max component initial, final = 0.552575 9.81174e-12 Final line search alpha, max atom move = 1 9.81174e-12 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96328 | 0.96328 | 0.96328 | 0.0 | 83.62 Neigh | 0.047626 | 0.047626 | 0.047626 | 0.0 | 4.13 Comm | 0.043086 | 0.043086 | 0.043086 | 0.0 | 3.74 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.0010066 | 0.0010066 | 0.0010066 | 0.0 | 0.09 Other | | 0.09685 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19530 ave 19530 max 19530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19530 Ave neighs/atom = 168.362 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 : 1016388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016388 -409.77965 -409.77965 -212.54967 151.22388 -11.875896 -776.99701 -409.77965 0 1016400 -409.782 -409.782 43.449908 31.239126 54.649665 44.460933 -409.782 0 1016500 -409.78247 -409.78247 3.5874824 -0.67691579 7.2252666 4.2140963 -409.78247 0 1016600 -409.78247 -409.78247 -1.923062 -3.0420432 -0.89284521 -1.8342976 -409.78247 0 1016700 -409.78247 -409.78247 -0.0038423468 -0.0038654072 -0.083649628 0.075987995 -409.78247 0 1016800 -409.78247 -409.78247 2.1303293e-05 5.671732e-06 3.6581603e-05 2.1656546e-05 -409.78247 0 1016900 -409.78247 -409.78247 -2.2019776e-08 -3.3531883e-09 -4.9555377e-08 -1.3150763e-08 -409.78247 0 1016979 -409.78247 -409.78247 2.1151851e-09 1.2405612e-09 2.4627182e-09 2.6422758e-09 -409.78247 0 Loop time of 0.72491 on 1 procs for 591 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.779650682 -409.782470007 -409.782470007 Force two-norm initial, final = 0.707499 4.73247e-12 Force max component initial, final = 0.666178 2.26566e-12 Final line search alpha, max atom move = 1 2.26566e-12 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61584 | 0.61584 | 0.61584 | 0.0 | 84.95 Neigh | 0.022807 | 0.022807 | 0.022807 | 0.0 | 3.15 Comm | 0.020468 | 0.020468 | 0.020468 | 0.0 | 2.82 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00071907 | 0.00071907 | 0.00071907 | 0.0 | 0.10 Other | | 0.06494 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1016979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016979 -409.85486 -409.85486 -264.92327 160.96926 -47.985642 -907.75344 -409.85486 0 1017000 -409.85833 -409.85833 25.594947 33.234725 111.27821 -67.728096 -409.85833 0 1017100 -409.85884 -409.85884 -21.124043 -11.91972 -30.744722 -20.707689 -409.85884 0 1017200 -409.85886 -409.85886 0.62759558 -0.086422175 2.6666958 -0.69748689 -409.85886 0 1017300 -409.85886 -409.85886 1.0720922 0.91253214 0.79382301 1.5099215 -409.85886 0 1017400 -409.85886 -409.85886 0.15238481 -0.22885742 0.2435136 0.44249826 -409.85886 0 1017500 -409.85886 -409.85886 -0.0053439581 -0.0045189006 -0.0028316538 -0.0086813199 -409.85886 0 1017538 -409.85886 -409.85886 -0.00032040174 -0.00035998716 -0.00016101167 -0.00044020639 -409.85886 0 Loop time of 0.798515 on 1 procs for 559 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.854855614 -409.858858528 -409.858858528 Force two-norm initial, final = 0.825657 1.12035e-06 Force max component initial, final = 0.7781 3.77375e-07 Final line search alpha, max atom move = 1 3.77375e-07 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64322 | 0.64322 | 0.64322 | 0.0 | 80.55 Neigh | 0.070109 | 0.070109 | 0.070109 | 0.0 | 8.78 Comm | 0.022057 | 0.022057 | 0.022057 | 0.0 | 2.76 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.02 Modify | 0.00065517 | 0.00065517 | 0.00065517 | 0.0 | 0.08 Other | | 0.06232 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 100 Dangerous builds = 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 : 1017538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017538 -409.94165 -409.94165 -331.20761 123.35402 -45.189517 -1071.7873 -409.94165 0 1017600 -409.94697 -409.94697 4.8188064 49.756846 4.3583814 -39.658809 -409.94697 0 1017700 -409.94712 -409.94712 -1.2809385 0.13145277 -0.93197083 -3.0422976 -409.94712 0 1017800 -409.94712 -409.94712 3.1482523 1.6207006 3.6220388 4.2020175 -409.94712 0 1017900 -409.94712 -409.94712 0.7009367 1.0525632 0.39640854 0.65383837 -409.94712 0 1018000 -409.94712 -409.94712 -0.096710527 -0.097209994 -0.13585399 -0.057067596 -409.94712 0 1018100 -409.94712 -409.94712 0.0036814526 0.0072277921 0.039768496 -0.03595193 -409.94712 0 1018165 -409.94712 -409.94712 0.003208753 0.010874915 -0.015201394 0.013952738 -409.94712 0 Loop time of 0.765304 on 1 procs for 627 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.941651585 -409.947124492 -409.947124492 Force two-norm initial, final = 0.96406 2.76193e-05 Force max component initial, final = 0.918422 1.30218e-05 Final line search alpha, max atom move = 1 1.30218e-05 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6284 | 0.6284 | 0.6284 | 0.0 | 82.11 Neigh | 0.045481 | 0.045481 | 0.045481 | 0.0 | 5.94 Comm | 0.022991 | 0.022991 | 0.022991 | 0.0 | 3.00 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 0.09 Other | | 0.06761 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 86 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1018165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018165 -410.03961 -410.03961 -329.01144 124.61296 1.4760275 -1113.1233 -410.03961 0 1018200 -410.04529 -410.04529 -18.45588 33.437154 -20.164487 -68.640309 -410.04529 0 1018300 -410.04557 -410.04557 -1.1714027 1.1597082 1.3686651 -6.0425815 -410.04557 0 1018400 -410.04557 -410.04557 2.7602865 -1.6298524 2.7858738 7.1248381 -410.04557 0 1018500 -410.04557 -410.04557 0.039114031 -0.10743469 0.15905211 0.065724675 -410.04557 0 1018599 -410.04557 -410.04557 -0.00039819454 -0.0045125022 0.0027696289 0.00054828966 -410.04557 0 Loop time of 0.736668 on 1 procs for 434 steps with 116 atoms 76.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.039607389 -410.045567336 -410.045567336 Force two-norm initial, final = 1.00215 4.59597e-06 Force max component initial, final = 0.953489 3.86328e-06 Final line search alpha, max atom move = 1 3.86328e-06 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60541 | 0.60541 | 0.60541 | 0.0 | 82.18 Neigh | 0.051115 | 0.051115 | 0.051115 | 0.0 | 6.94 Comm | 0.017236 | 0.017236 | 0.017236 | 0.0 | 2.34 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.01 Modify | 0.00052452 | 0.00052452 | 0.00052452 | 0.0 | 0.07 Other | | 0.06229 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 70 Dangerous builds = 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 : 1018599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018599 -410.14218 -410.14218 -313.6801 140.08697 39.284496 -1120.4118 -410.14218 0 1018600 -410.14248 -410.14248 330.9512 448.22974 396.87903 147.74482 -410.14248 0 1018700 -410.14827 -410.14827 15.752874 10.09004 27.748615 9.4199655 -410.14827 0 1018800 -410.14831 -410.14831 0.56195577 0.21327515 0.96790948 0.50468266 -410.14831 0 1018900 -410.14832 -410.14832 0.37824766 0.234336 1.0492332 -0.14882618 -410.14832 0 1019000 -410.14832 -410.14832 -0.93611763 -0.22166296 -1.5426144 -1.0440756 -410.14832 0 1019100 -410.14832 -410.14832 -0.34463611 -0.095602475 -0.50737599 -0.43092985 -410.14832 0 1019200 -410.14832 -410.14832 -0.031124826 -0.15895692 -0.082664903 0.14824735 -410.14832 0 1019300 -410.14832 -410.14832 0.048871586 0.021432666 0.069800842 0.055381252 -410.14832 0 1019400 -410.14832 -410.14832 -1.2014435e-06 -6.3929922e-07 -8.3130873e-08 -2.8819003e-06 -410.14832 0 1019500 -410.14832 -410.14832 7.0756058e-09 -2.7011042e-08 -9.1794177e-08 1.4003204e-07 -410.14832 0 1019600 -410.14832 -410.14832 -1.9007238e-08 -2.6409598e-08 -2.8519554e-08 -2.0925622e-09 -410.14832 0 1019689 -410.14832 -410.14832 -8.5075501e-09 -6.193567e-09 -9.2934945e-09 -1.0035589e-08 -410.14832 0 Loop time of 1.58948 on 1 procs for 1090 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.142181862 -410.148315364 -410.148315364 Force two-norm initial, final = 1.01175 1.30407e-11 Force max component initial, final = 0.959414 8.59547e-12 Final line search alpha, max atom move = 1 8.59547e-12 Iterations, force evaluations = 1090 2180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3261 | 1.3261 | 1.3261 | 0.0 | 83.43 Neigh | 0.047765 | 0.047765 | 0.047765 | 0.0 | 3.01 Comm | 0.061245 | 0.061245 | 0.061245 | 0.0 | 3.85 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.02 Modify | 0.0013092 | 0.0013092 | 0.0013092 | 0.0 | 0.08 Other | | 0.1529 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 82 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1019689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019689 -410.24424 -410.24424 -270.78686 121.37502 67.989056 -1001.7247 -410.24424 0 1019700 -410.24905 -410.24905 10.670509 -44.385809 23.095406 53.30193 -410.24905 0 1019800 -410.25004 -410.25004 -49.296203 -29.555587 -76.393099 -41.939923 -410.25004 0 1019900 -410.25011 -410.25011 1.7004296 2.2970224 1.5571046 1.2471619 -410.25011 0 1020000 -410.25012 -410.25012 0.77536908 0.2867373 1.1528018 0.88656816 -410.25012 0 1020100 -410.25012 -410.25012 0.27128182 -0.098756441 0.47334645 0.43925546 -410.25012 0 1020200 -410.25012 -410.25012 0.30517449 0.47448338 0.29049504 0.15054504 -410.25012 0 1020300 -410.25012 -410.25012 0.086135892 0.078412814 0.16898735 0.01100751 -410.25012 0 1020400 -410.25012 -410.25012 0.0015642164 0.0063727286 0.011180265 -0.012860344 -410.25012 0 1020500 -410.25012 -410.25012 -0.0033459821 -0.0034503009 -0.0038923978 -0.0026952477 -410.25012 0 1020600 -410.25012 -410.25012 -1.2720785e-05 -4.0643192e-05 9.894893e-06 -7.4140578e-06 -410.25012 0 1020700 -410.25012 -410.25012 -4.1572769e-08 -3.5500913e-08 -5.9449802e-08 -2.9767593e-08 -410.25012 0 1020800 -410.25012 -410.25012 -1.8034888e-08 -3.1882572e-08 -9.9739281e-09 -1.2248163e-08 -410.25012 0 1020809 -410.25012 -410.25012 1.2018294e-08 1.5140491e-08 3.3510255e-09 1.7563366e-08 -410.25012 0 Loop time of 1.79725 on 1 procs for 1120 steps with 116 atoms 72.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.244240284 -410.25011628 -410.25011628 Force two-norm initial, final = 0.911964 2.04252e-11 Force max component initial, final = 0.857521 1.50385e-11 Final line search alpha, max atom move = 1 1.50385e-11 Iterations, force evaluations = 1120 2240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5203 | 1.5203 | 1.5203 | 0.0 | 84.59 Neigh | 0.06411 | 0.06411 | 0.06411 | 0.0 | 3.57 Comm | 0.054247 | 0.054247 | 0.054247 | 0.0 | 3.02 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.01 Modify | 0.001246 | 0.001246 | 0.001246 | 0.0 | 0.07 Other | | 0.1571 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 118 Dangerous builds = 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 : 1020809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020809 -410.34131 -410.34131 -259.163 42.460378 92.452889 -912.40227 -410.34131 0 1020900 -410.34605 -410.34605 2.6963648 1.5933917 9.0463176 -2.5506149 -410.34605 0 1021000 -410.3461 -410.3461 0.87597062 1.0516914 0.688323 0.88789747 -410.3461 0 1021100 -410.3461 -410.3461 -0.60826537 -1.0453579 2.644123 -3.4235612 -410.3461 0 1021200 -410.3461 -410.3461 -0.23865551 0.14714175 -0.5053474 -0.35776088 -410.3461 0 1021300 -410.3461 -410.3461 0.00075617846 0.0058481701 0.0047959875 -0.0083756222 -410.3461 0 1021400 -410.3461 -410.3461 1.5309869e-05 5.4545522e-06 5.1420949e-05 -1.0945893e-05 -410.3461 0 1021462 -410.3461 -410.3461 -5.0957538e-07 6.3909122e-05 5.9026469e-05 -0.00012446432 -410.3461 0 Loop time of 0.893989 on 1 procs for 653 steps with 116 atoms 71.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.341308242 -410.34610195 -410.34610195 Force two-norm initial, final = 0.830447 1.33786e-07 Force max component initial, final = 0.780821 1.06538e-07 Final line search alpha, max atom move = 1 1.06538e-07 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74241 | 0.74241 | 0.74241 | 0.0 | 83.04 Neigh | 0.081189 | 0.081189 | 0.081189 | 0.0 | 9.08 Comm | 0.019115 | 0.019115 | 0.019115 | 0.0 | 2.14 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.01 Modify | 0.00055456 | 0.00055456 | 0.00055456 | 0.0 | 0.06 Other | | 0.05061 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 98 Dangerous builds = 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 : 1021462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021462 -410.42545 -410.42545 -194.15786 -1.6297217 162.55218 -743.39605 -410.42545 0 1021500 -410.42875 -410.42875 14.795056 25.42163 15.315269 3.6482703 -410.42875 0 1021600 -410.42888 -410.42888 -8.7816263 -8.0108287 4.2407606 -22.574811 -410.42888 0 1021700 -410.42888 -410.42888 0.27588164 0.29015691 0.31022483 0.22726317 -410.42888 0 1021800 -410.42888 -410.42888 0.014577258 -0.22205571 0.10489985 0.16088763 -410.42888 0 1021900 -410.42888 -410.42888 -0.00026170071 0.00045117303 -0.001797031 0.00056075587 -410.42888 0 1022000 -410.42888 -410.42888 -0.00018028763 -0.00011698478 -0.00019501205 -0.00022886605 -410.42888 0 1022100 -410.42888 -410.42888 -1.4997639e-06 -9.0366568e-07 -1.8739695e-06 -1.7216566e-06 -410.42888 0 1022169 -410.42888 -410.42888 -1.3687124e-08 -1.8471569e-07 -3.1345619e-07 4.5711051e-07 -410.42888 0 Loop time of 1.47028 on 1 procs for 707 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.425453825 -410.428884979 -410.428884979 Force two-norm initial, final = 0.688809 5.01502e-10 Force max component initial, final = 0.636039 3.91186e-10 Final line search alpha, max atom move = 1 3.91186e-10 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1884 | 1.1884 | 1.1884 | 0.0 | 80.83 Neigh | 0.097991 | 0.097991 | 0.097991 | 0.0 | 6.66 Comm | 0.058642 | 0.058642 | 0.058642 | 0.0 | 3.99 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.01 Modify | 0.0006783 | 0.0006783 | 0.0006783 | 0.0 | 0.05 Other | | 0.1244 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 96 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1022169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022169 -410.49012 -410.49012 -149.34947 -96.492813 210.68591 -562.2415 -410.49012 0 1022200 -410.49191 -410.49191 3.1248984 33.742947 -11.41152 -12.956732 -410.49191 0 1022300 -410.49202 -410.49202 0.87986622 0.86554781 5.8370928 -4.063042 -410.49202 0 1022400 -410.49202 -410.49202 -0.53483206 1.0801152 0.11999555 -2.8046069 -410.49202 0 1022500 -410.49202 -410.49202 -0.63533912 -0.024277083 -0.59261039 -1.2891299 -410.49202 0 1022600 -410.49202 -410.49202 0.15884294 0.07514922 0.22052225 0.18085737 -410.49202 0 1022700 -410.49202 -410.49202 0.00063489936 0.00066189833 0.00055263911 0.00069016064 -410.49202 0 1022800 -410.49202 -410.49202 0.00061139079 0.0011115237 -7.8087104e-05 0.00080073574 -410.49202 0 1022843 -410.49202 -410.49202 -1.1930646e-05 -6.1430687e-06 -1.4186069e-05 -1.54628e-05 -410.49202 0 Loop time of 0.798146 on 1 procs for 674 steps with 116 atoms 84.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.490118371 -410.492017639 -410.492017639 Force two-norm initial, final = 0.547844 2.11935e-08 Force max component initial, final = 0.48095 1.32294e-08 Final line search alpha, max atom move = 1 1.32294e-08 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66411 | 0.66411 | 0.66411 | 0.0 | 83.21 Neigh | 0.058396 | 0.058396 | 0.058396 | 0.0 | 7.32 Comm | 0.019154 | 0.019154 | 0.019154 | 0.0 | 2.40 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.02 Modify | 0.00060582 | 0.00060582 | 0.00060582 | 0.0 | 0.08 Other | | 0.05576 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1022843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022843 -410.52994 -410.52994 -116.16504 -213.61854 257.73995 -392.61652 -410.52994 0 1022900 -410.53076 -410.53076 -16.338404 7.5420651 -35.786197 -20.77108 -410.53076 0 1023000 -410.5308 -410.5308 -1.1127706 3.0265077 -8.9665024 2.601683 -410.5308 0 1023100 -410.5308 -410.5308 0.35794312 1.6786463 -0.04295398 -0.56186295 -410.5308 0 1023177 -410.5308 -410.5308 -0.025449871 -0.038858281 -0.00076833787 -0.036722993 -410.5308 0 Loop time of 0.436715 on 1 procs for 334 steps with 116 atoms 76.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.529944172 -410.530798811 -410.530798811 Force two-norm initial, final = 0.45487 7.55018e-05 Force max component initial, final = 0.335809 3.3237e-05 Final line search alpha, max atom move = 1 3.3237e-05 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33284 | 0.33284 | 0.33284 | 0.0 | 76.21 Neigh | 0.043274 | 0.043274 | 0.043274 | 0.0 | 9.91 Comm | 0.010197 | 0.010197 | 0.010197 | 0.0 | 2.33 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.02 Modify | 0.00029635 | 0.00029635 | 0.00029635 | 0.0 | 0.07 Other | | 0.05004 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 65 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1023177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023177 -410.54406 -410.54406 -40.535288 -289.31817 299.09401 -131.3817 -410.54406 0 1023200 -410.54423 -410.54423 -12.104244 -0.93136516 -19.299608 -16.081758 -410.54423 0 1023300 -410.54424 -410.54424 -4.1916313 -2.3203666 -5.2304354 -5.0240918 -410.54424 0 1023400 -410.54424 -410.54424 -0.20808073 -0.23615452 -0.36910147 -0.018986198 -410.54424 0 1023500 -410.54424 -410.54424 -1.2334077 -0.86302803 -1.177377 -1.6598181 -410.54424 0 1023600 -410.54424 -410.54424 -0.0033675878 0.027136022 -0.025834066 -0.01140472 -410.54424 0 1023700 -410.54424 -410.54424 -0.00017759091 -0.0020905534 0.0027152388 -0.0011574581 -410.54424 0 1023800 -410.54424 -410.54424 -2.1219219e-05 -1.8471113e-05 -2.1458968e-05 -2.3727577e-05 -410.54424 0 1023900 -410.54424 -410.54424 5.5340177e-07 3.7047223e-07 3.5101551e-07 9.3871757e-07 -410.54424 0 1023904 -410.54424 -410.54424 1.6057368e-06 9.1679964e-07 2.0432674e-06 1.8571434e-06 -410.54424 0 Loop time of 0.717624 on 1 procs for 727 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 = -410.54406166 -410.544242743 -410.544242743 Force two-norm initial, final = 0.375569 2.54569e-09 Force max component initial, final = 0.255795 1.74696e-09 Final line search alpha, max atom move = 1 1.74696e-09 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62066 | 0.62066 | 0.62066 | 0.0 | 86.49 Neigh | 0.01012 | 0.01012 | 0.01012 | 0.0 | 1.41 Comm | 0.019118 | 0.019118 | 0.019118 | 0.0 | 2.66 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.02 Modify | 0.00066328 | 0.00066328 | 0.00066328 | 0.0 | 0.09 Other | | 0.06689 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19530 ave 19530 max 19530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19530 Ave neighs/atom = 168.362 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1023904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023904 -410.53471 -410.53471 27.961296 -343.13926 322.66298 104.36017 -410.53471 0 1024000 -410.53487 -410.53487 -1.7256512 -1.0230776 -1.3015131 -2.852363 -410.53487 0 1024100 -410.53487 -410.53487 -1.0816838 -1.18484 -1.0356109 -1.0246005 -410.53487 0 1024200 -410.53487 -410.53487 -0.094927542 -0.26648022 -0.094334849 0.076032443 -410.53487 0 1024300 -410.53487 -410.53487 -0.027622472 0.1069316 -0.0043957417 -0.18540328 -410.53487 0 1024400 -410.53487 -410.53487 -0.024614019 -0.030985778 0.0065266346 -0.049382913 -410.53487 0 1024500 -410.53487 -410.53487 -0.0024749144 -0.0016447857 -0.0056837209 -9.623651e-05 -410.53487 0 1024600 -410.53487 -410.53487 -0.00041081123 -0.00068812609 -0.0001378889 -0.00040641871 -410.53487 0 1024700 -410.53487 -410.53487 1.3374992e-08 -3.667857e-08 -5.6226343e-08 1.3302989e-07 -410.53487 0 1024800 -410.53487 -410.53487 2.2620442e-09 -6.0761943e-09 -8.5165916e-09 2.1378919e-08 -410.53487 0 1024808 -410.53487 -410.53487 7.1650679e-09 3.7173948e-09 1.8721172e-09 1.5905692e-08 -410.53487 0 Loop time of 0.863322 on 1 procs for 904 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 = -410.53471189 -410.534867849 -410.534867849 Force two-norm initial, final = 0.413964 1.43261e-11 Force max component initial, final = 0.293455 1.36022e-11 Final line search alpha, max atom move = 1 1.36022e-11 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75723 | 0.75723 | 0.75723 | 0.0 | 87.71 Neigh | 0.0077751 | 0.0077751 | 0.0077751 | 0.0 | 0.90 Comm | 0.023309 | 0.023309 | 0.023309 | 0.0 | 2.70 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00084305 | 0.00084305 | 0.00084305 | 0.0 | 0.10 Other | | 0.074 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1024808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024808 -410.50746 -410.50746 78.195857 -371.09543 326.12222 279.56078 -410.50746 0 1024900 -410.50795 -410.50795 -0.61768354 1.5973553 -1.4178524 -2.0325535 -410.50795 0 1025000 -410.50795 -410.50795 -0.32117271 -0.36379246 -0.49446066 -0.10526502 -410.50795 0 1025100 -410.50795 -410.50795 -0.12805698 -0.19933065 -0.14584718 -0.038993116 -410.50795 0 1025200 -410.50795 -410.50795 -0.028192217 -0.11900386 0.089043822 -0.054616615 -410.50795 0 1025300 -410.50795 -410.50795 0.0052928184 0.0038145121 0.0073142731 0.0047496701 -410.50795 0 1025400 -410.50795 -410.50795 -2.4269979e-06 -9.8180429e-05 0.00013266729 -4.1767858e-05 -410.50795 0 1025500 -410.50795 -410.50795 -9.1625454e-07 -2.0018057e-06 -4.4762054e-07 -2.9933743e-07 -410.50795 0 1025600 -410.50795 -410.50795 1.0126369e-07 1.9225362e-07 -1.5890477e-08 1.2742793e-07 -410.50795 0 1025692 -410.50795 -410.50795 -7.5746371e-09 -1.3973693e-09 -1.3982662e-08 -7.34388e-09 -410.50795 0 Loop time of 1.26822 on 1 procs for 884 steps with 116 atoms 68.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.507461786 -410.507946851 -410.507946851 Force two-norm initial, final = 0.491826 1.36791e-11 Force max component initial, final = 0.31737 1.19561e-11 Final line search alpha, max atom move = 1 1.19561e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0748 | 1.0748 | 1.0748 | 0.0 | 84.75 Neigh | 0.010498 | 0.010498 | 0.010498 | 0.0 | 0.83 Comm | 0.060328 | 0.060328 | 0.060328 | 0.0 | 4.76 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.01 Modify | 0.00083232 | 0.00083232 | 0.00083232 | 0.0 | 0.07 Other | | 0.1216 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1025692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025692 -410.46902 -410.46902 108.35705 -368.05949 308.5015 384.62915 -410.46902 0 1025700 -410.46967 -410.46967 40.488799 81.688649 -0.064854367 39.842601 -410.46967 0 1025800 -410.46989 -410.46989 -0.87609207 -1.4037454 -3.7072492 2.4827185 -410.46989 0 1025900 -410.46989 -410.46989 -0.578099 -0.71007775 -0.90667952 -0.11753973 -410.46989 0 1026000 -410.46989 -410.46989 0.095638155 -0.067658466 -0.068998373 0.42357131 -410.46989 0 1026100 -410.46989 -410.46989 0.15579069 0.1765492 0.10565788 0.185165 -410.46989 0 1026200 -410.46989 -410.46989 -0.0097518434 -0.0081158196 0.10734031 -0.12848002 -410.46989 0 1026300 -410.46989 -410.46989 -0.00010910962 -0.0035606177 -0.00063267284 0.0038659617 -410.46989 0 1026400 -410.46989 -410.46989 -3.1815865e-05 0.0037253331 -3.0804602e-05 -0.0037899761 -410.46989 0 1026500 -410.46989 -410.46989 -4.146845e-09 5.6950886e-09 -1.6566872e-08 -1.5687516e-09 -410.46989 0 1026581 -410.46989 -410.46989 -1.3070969e-08 -4.9233285e-09 -1.2328749e-08 -2.1960829e-08 -410.46989 0 Loop time of 1.0813 on 1 procs for 889 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.469018395 -410.469893937 -410.469893937 Force two-norm initial, final = 0.537906 2.20127e-11 Force max component initial, final = 0.328963 1.87804e-11 Final line search alpha, max atom move = 1 1.87804e-11 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90724 | 0.90724 | 0.90724 | 0.0 | 83.90 Neigh | 0.061801 | 0.061801 | 0.061801 | 0.0 | 5.72 Comm | 0.0244 | 0.0244 | 0.0244 | 0.0 | 2.26 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00081325 | 0.00081325 | 0.00081325 | 0.0 | 0.08 Other | | 0.08689 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 50 Dangerous builds = 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 : 1026581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026581 -410.4261 -410.4261 92.940223 -346.40878 257.96423 367.26522 -410.4261 0 1026600 -410.42694 -410.42694 119.38393 126.12243 142.78518 89.244181 -410.42694 0 1026700 -410.42704 -410.42704 -2.293104 -2.3558545 -10.152283 5.6288258 -410.42704 0 1026800 -410.42704 -410.42704 -6.9464846 -8.4249708 -3.6884464 -8.7260364 -410.42704 0 1026900 -410.42704 -410.42704 0.35841977 0.079941749 0.20433651 0.79098106 -410.42704 0 1027000 -410.42704 -410.42704 0.00040400633 0.010251028 -0.019259668 0.010220659 -410.42704 0 1027100 -410.42704 -410.42704 -3.8614151e-05 -8.0753408e-05 -5.6246864e-06 -2.9464359e-05 -410.42704 0 1027200 -410.42704 -410.42704 -2.5279927e-10 -2.2360761e-08 4.715829e-08 -2.5555927e-08 -410.42704 0 1027300 -410.42704 -410.42704 9.3381469e-09 3.6652219e-08 -5.0271217e-09 -3.6106564e-09 -410.42704 0 1027323 -410.42704 -410.42704 4.1485472e-09 4.7941506e-09 3.2980131e-09 4.3534779e-09 -410.42704 0 Loop time of 1.08397 on 1 procs for 742 steps with 116 atoms 69.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.426098463 -410.42704371 -410.42704371 Force two-norm initial, final = 0.499645 7.08563e-12 Force max component initial, final = 0.314141 4.10222e-12 Final line search alpha, max atom move = 1 4.10222e-12 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9017 | 0.9017 | 0.9017 | 0.0 | 83.18 Neigh | 0.028902 | 0.028902 | 0.028902 | 0.0 | 2.67 Comm | 0.053953 | 0.053953 | 0.053953 | 0.0 | 4.98 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.0007453 | 0.0007453 | 0.0007453 | 0.0 | 0.07 Other | | 0.09851 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 62 Dangerous builds = 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 : 1027323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027323 -410.3841 -410.3841 82.903848 -302.30669 211.93673 339.08151 -410.3841 0 1027400 -410.3849 -410.3849 -2.6051218 -6.4626325 1.1744395 -2.5271723 -410.3849 0 1027500 -410.38491 -410.38491 -0.20140833 2.2574866 -2.2335378 -0.62817373 -410.38491 0 1027600 -410.38491 -410.38491 0.060681032 1.11741 -0.82118962 -0.11417729 -410.38491 0 1027700 -410.38491 -410.38491 -0.10060023 -0.60876652 1.1033922 -0.79642634 -410.38491 0 1027800 -410.38491 -410.38491 -0.006881884 0.0082970588 -0.0090538646 -0.019888846 -410.38491 0 1027882 -410.38491 -410.38491 -0.00019176328 -0.00059602516 0.00064020025 -0.00061946493 -410.38491 0 Loop time of 0.690356 on 1 procs for 559 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.384097127 -410.384912984 -410.384912984 Force two-norm initial, final = 0.444048 1.14475e-06 Force max component initial, final = 0.29006 5.47618e-07 Final line search alpha, max atom move = 1 5.47618e-07 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58391 | 0.58391 | 0.58391 | 0.0 | 84.58 Neigh | 0.02189 | 0.02189 | 0.02189 | 0.0 | 3.17 Comm | 0.019866 | 0.019866 | 0.019866 | 0.0 | 2.88 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.02 Modify | 0.00068092 | 0.00068092 | 0.00068092 | 0.0 | 0.10 Other | | 0.0639 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1027882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027882 -410.34707 -410.34707 74.514212 -243.42546 167.01122 299.95688 -410.34707 0 1027900 -410.34763 -410.34763 -6.4622114 4.7344687 -15.929732 -8.1913712 -410.34763 0 1028000 -410.3477 -410.3477 -3.1865202 -1.1920122 -5.6428995 -2.7246488 -410.3477 0 1028100 -410.3477 -410.3477 0.61068176 0.25446034 0.88377288 0.69381208 -410.3477 0 1028200 -410.3477 -410.3477 0.81400764 2.0784727 0.33748278 0.026067492 -410.3477 0 1028300 -410.3477 -410.3477 -0.32698537 -0.32559477 -0.62400826 -0.031353071 -410.3477 0 1028400 -410.3477 -410.3477 -0.0077121755 0.019987806 -0.021452835 -0.021671498 -410.3477 0 1028500 -410.3477 -410.3477 -0.0016696901 -0.0014316759 -0.0056494599 0.0020720655 -410.3477 0 1028600 -410.3477 -410.3477 -3.151246e-06 -2.5472515e-06 -3.1530164e-06 -3.75347e-06 -410.3477 0 1028700 -410.3477 -410.3477 -4.1063736e-09 -5.5993297e-08 -3.0308281e-08 7.3982458e-08 -410.3477 0 1028800 -410.3477 -410.3477 5.8030221e-09 8.3311452e-09 9.4946119e-10 8.1284598e-09 -410.3477 0 1028900 -410.3477 -410.3477 1.0610473e-09 3.021959e-09 -3.7129539e-10 5.3247824e-10 -410.3477 0 1028914 -410.3477 -410.3477 1.1639357e-09 1.1249689e-09 8.1810208e-10 1.5487362e-09 -410.3477 0 Loop time of 1.26459 on 1 procs for 1032 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 = -410.347073979 -410.347698872 -410.347698872 Force two-norm initial, final = 0.373961 2.09222e-12 Force max component initial, final = 0.256612 1.32483e-12 Final line search alpha, max atom move = 1 1.32483e-12 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0933 | 1.0933 | 1.0933 | 0.0 | 86.45 Neigh | 0.011201 | 0.011201 | 0.011201 | 0.0 | 0.89 Comm | 0.033056 | 0.033056 | 0.033056 | 0.0 | 2.61 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.02 Modify | 0.0011559 | 0.0011559 | 0.0011559 | 0.0 | 0.09 Other | | 0.1257 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1028914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028914 -410.31894 -410.31894 124.06222 -74.442053 144.54179 302.08692 -410.31894 0 1029000 -410.31941 -410.31941 5.5011524 3.5284275 5.4893654 7.4856642 -410.31941 0 1029100 -410.31941 -410.31941 0.089124723 -1.2843423 0.35414224 1.1975742 -410.31941 0 1029200 -410.31941 -410.31941 0.050190749 0.058317641 0.046219552 0.046035056 -410.31941 0 1029300 -410.31941 -410.31941 0.00067015228 0.00065132831 0.00066025924 0.00069886928 -410.31941 0 1029400 -410.31941 -410.31941 8.2265374e-08 -1.0130771e-09 -1.0490893e-08 2.5830009e-07 -410.31941 0 1029500 -410.31941 -410.31941 -1.191625e-08 -2.445157e-08 -3.1651385e-09 -8.1320416e-09 -410.31941 0 1029551 -410.31941 -410.31941 1.0307661e-10 6.3933369e-10 8.0787881e-10 -1.1379827e-09 -410.31941 0 Loop time of 0.729309 on 1 procs for 637 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.318943552 -410.319413734 -410.319413734 Force two-norm initial, final = 0.306427 2.02325e-12 Force max component initial, final = 0.258454 9.73586e-13 Final line search alpha, max atom move = 1 9.73586e-13 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62697 | 0.62697 | 0.62697 | 0.0 | 85.97 Neigh | 0.014286 | 0.014286 | 0.014286 | 0.0 | 1.96 Comm | 0.020568 | 0.020568 | 0.020568 | 0.0 | 2.82 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00073957 | 0.00073957 | 0.00073957 | 0.0 | 0.10 Other | | 0.06663 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 1029551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029551 -410.30135 -410.30135 82.409405 -51.823496 88.793711 210.258 -410.30135 0 1029600 -410.30155 -410.30155 3.0555738 4.6377308 6.7676987 -2.2387083 -410.30155 0 1029700 -410.30155 -410.30155 0.17345257 0.42633187 0.78899218 -0.69496633 -410.30155 0 1029800 -410.30155 -410.30155 -0.52383467 -0.49790717 -0.555978 -0.51761885 -410.30155 0 1029900 -410.30155 -410.30155 -0.26473951 -0.2138891 -0.28863813 -0.2916913 -410.30155 0 1030000 -410.30155 -410.30155 0.00074508017 0.0050923821 -0.0027467215 -0.00011042012 -410.30155 0 1030100 -410.30155 -410.30155 0.00028809852 -0.0011109559 0.0015569441 0.00041830741 -410.30155 0 1030200 -410.30155 -410.30155 9.6853831e-05 0.00012249224 6.9360196e-05 9.8709054e-05 -410.30155 0 1030300 -410.30155 -410.30155 -6.7509585e-07 -7.4299124e-07 -2.7968855e-07 -1.0026078e-06 -410.30155 0 1030400 -410.30155 -410.30155 2.6694266e-11 7.2327519e-10 2.017771e-10 -8.449695e-10 -410.30155 0 1030437 -410.30155 -410.30155 -1.3922334e-09 -2.457301e-09 -3.0294542e-10 -1.4164537e-09 -410.30155 0 Loop time of 1.02513 on 1 procs for 886 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.301351763 -410.301554903 -410.301554903 Force two-norm initial, final = 0.207801 2.92893e-12 Force max component initial, final = 0.179906 2.10281e-12 Final line search alpha, max atom move = 1 2.10281e-12 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88219 | 0.88219 | 0.88219 | 0.0 | 86.06 Neigh | 0.023124 | 0.023124 | 0.023124 | 0.0 | 2.26 Comm | 0.028245 | 0.028245 | 0.028245 | 0.0 | 2.76 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.02 Modify | 0.0010064 | 0.0010064 | 0.0010064 | 0.0 | 0.10 Other | | 0.09039 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 44 Dangerous builds = 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 : 1030437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030437 -410.29518 -410.29518 44.444157 18.54623 31.124886 83.661356 -410.29518 0 1030500 -410.29522 -410.29522 -0.31691176 -0.084064193 -0.71872415 -0.14794692 -410.29522 0 1030600 -410.29522 -410.29522 -0.6081388 -0.50586486 -0.78414083 -0.53441072 -410.29522 0 1030700 -410.29522 -410.29522 -1.0408473 -1.6771735 -1.6335117 0.18814321 -410.29522 0 1030800 -410.29522 -410.29522 0.25341316 0.3854303 0.46554923 -0.090740051 -410.29522 0 1030900 -410.29522 -410.29522 -0.0063255115 -0.00016993398 -0.010357378 -0.0084492226 -410.29522 0 1031000 -410.29522 -410.29522 -0.0005300827 -0.0004604599 -0.00056537096 -0.00056441724 -410.29522 0 1031020 -410.29522 -410.29522 -0.00032861296 -0.00045839577 0.00011241693 -0.00063986003 -410.29522 0 Loop time of 0.68885 on 1 procs for 583 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.29518237 -410.295223831 -410.295223831 Force two-norm initial, final = 0.0818462 7.86528e-07 Force max component initial, final = 0.071589 5.47529e-07 Final line search alpha, max atom move = 1 5.47529e-07 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59521 | 0.59521 | 0.59521 | 0.0 | 86.41 Neigh | 0.009059 | 0.009059 | 0.009059 | 0.0 | 1.32 Comm | 0.019265 | 0.019265 | 0.019265 | 0.0 | 2.80 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00070262 | 0.00070262 | 0.00070262 | 0.0 | 0.10 Other | | 0.06449 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 16 Dangerous builds = 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 : 1031020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031020 -410.29971 -410.29971 -34.933212 -8.8895173 -30.255756 -65.654362 -410.29971 0 1031100 -410.29975 -410.29975 1.162296 1.0703912 1.3912 1.0252969 -410.29975 0 1031200 -410.29975 -410.29975 -0.033704901 0.94498658 -0.58407954 -0.46202174 -410.29975 0 1031300 -410.29975 -410.29975 0.0092856183 -0.042584496 0.2158474 -0.14540604 -410.29975 0 1031400 -410.29975 -410.29975 -0.41766309 -0.57249279 -0.20301725 -0.47747924 -410.29975 0 1031500 -410.29975 -410.29975 -0.0018496895 -0.0013582303 -0.0041327669 -5.8071306e-05 -410.29975 0 1031600 -410.29975 -410.29975 -4.5452665e-06 0.00015713594 -0.00023925717 6.8485429e-05 -410.29975 0 1031700 -410.29975 -410.29975 -6.3231104e-07 3.9018016e-06 -7.8201845e-06 2.0214497e-06 -410.29975 0 1031800 -410.29975 -410.29975 1.5893146e-08 1.5523909e-08 1.8420263e-08 1.3735266e-08 -410.29975 0 1031850 -410.29975 -410.29975 2.0574152e-09 2.3017042e-09 -7.3959367e-09 1.1266478e-08 -410.29975 0 Loop time of 1.30203 on 1 procs for 830 steps with 116 atoms 65.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.299712646 -410.299750458 -410.299750458 Force two-norm initial, final = 0.0670778 1.17581e-11 Force max component initial, final = 0.0561824 9.64103e-12 Final line search alpha, max atom move = 1 9.64103e-12 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.116 | 1.116 | 1.116 | 0.0 | 85.71 Neigh | 0.023521 | 0.023521 | 0.023521 | 0.0 | 1.81 Comm | 0.047895 | 0.047895 | 0.047895 | 0.0 | 3.68 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00085378 | 0.00085378 | 0.00085378 | 0.0 | 0.07 Other | | 0.1136 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 1031850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031850 -410.31554 -410.31554 -71.679545 55.815425 -85.535164 -185.3189 -410.31554 0 1031900 -410.31573 -410.31573 -7.8525796 -9.7900954 -4.2218055 -9.5458379 -410.31573 0 1032000 -410.31573 -410.31573 0.28401165 0.43813621 0.30841608 0.10548266 -410.31573 0 1032100 -410.31573 -410.31573 0.0022702358 -0.025060628 -0.0036319068 0.035503242 -410.31573 0 1032200 -410.31573 -410.31573 0.00099181565 0.0010812457 0.0015541631 0.00034003813 -410.31573 0 1032275 -410.31573 -410.31573 1.2882664e-10 8.4128761e-09 2.702578e-09 -1.0728974e-08 -410.31573 0 Loop time of 0.458945 on 1 procs for 425 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.315544296 -410.315729533 -410.315729533 Force two-norm initial, final = 0.189019 1.44539e-11 Force max component initial, final = 0.158578 9.18105e-12 Final line search alpha, max atom move = 1 9.18105e-12 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38969 | 0.38969 | 0.38969 | 0.0 | 84.91 Neigh | 0.013858 | 0.013858 | 0.013858 | 0.0 | 3.02 Comm | 0.013443 | 0.013443 | 0.013443 | 0.0 | 2.93 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.00045729 | 0.00045729 | 0.00045729 | 0.0 | 0.10 Other | | 0.04141 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1032275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032275 -410.3415 -410.3415 -124.86811 72.567097 -147.74221 -299.42923 -410.3415 0 1032300 -410.34194 -410.34194 10.596553 -32.130339 32.1239 31.796096 -410.34194 0 1032400 -410.34198 -410.34198 -0.81518255 -2.263712 0.10691572 -0.28875133 -410.34198 0 1032500 -410.34198 -410.34198 0.032532005 0.31312039 -0.29870185 0.083177474 -410.34198 0 1032600 -410.34198 -410.34198 -0.027755038 -0.01766017 -0.080268034 0.01466309 -410.34198 0 1032700 -410.34198 -410.34198 0.010237666 0.014355206 0.021242903 -0.0048851113 -410.34198 0 1032776 -410.34198 -410.34198 0.00011421581 0.00015593487 8.9652072e-05 9.706049e-05 -410.34198 0 Loop time of 0.520738 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 = -410.341501289 -410.341984579 -410.341984579 Force two-norm initial, final = 0.305029 1.75248e-07 Force max component initial, final = 0.256208 1.33403e-07 Final line search alpha, max atom move = 1 1.33403e-07 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44042 | 0.44042 | 0.44042 | 0.0 | 84.58 Neigh | 0.018573 | 0.018573 | 0.018573 | 0.0 | 3.57 Comm | 0.015151 | 0.015151 | 0.015151 | 0.0 | 2.91 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.0005126 | 0.0005126 | 0.0005126 | 0.0 | 0.10 Other | | 0.04597 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 40 Dangerous builds = 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 : 1032776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032776 -410.3759 -410.3759 -101.96223 232.90074 -185.85301 -352.93443 -410.3759 0 1032800 -410.37653 -410.37653 -4.7539064 7.49541 -19.373619 -2.3835102 -410.37653 0 1032900 -410.37659 -410.37659 0.70206166 0.00042678716 1.0927633 1.0129949 -410.37659 0 1033000 -410.37659 -410.37659 0.60216258 0.64541862 0.82132261 0.33974651 -410.37659 0 1033100 -410.37659 -410.37659 0.077692548 0.10785901 0.1084061 0.016812528 -410.37659 0 1033200 -410.37659 -410.37659 0.0034715226 0.040446048 -0.082912212 0.052880732 -410.37659 0 1033300 -410.37659 -410.37659 0.0032369893 0.00080370437 0.0064725875 0.0024346761 -410.37659 0 1033305 -410.37659 -410.37659 -0.00049881149 -0.0029777989 0.003698447 -0.0022170825 -410.37659 0 Loop time of 0.621529 on 1 procs for 529 steps with 116 atoms 90.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.375899601 -410.376593094 -410.376593094 Force two-norm initial, final = 0.408212 4.62095e-06 Force max component initial, final = 0.30196 3.16432e-06 Final line search alpha, max atom move = 1 3.16432e-06 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52622 | 0.52622 | 0.52622 | 0.0 | 84.67 Neigh | 0.020654 | 0.020654 | 0.020654 | 0.0 | 3.32 Comm | 0.016439 | 0.016439 | 0.016439 | 0.0 | 2.64 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.03 Modify | 0.00053716 | 0.00053716 | 0.00053716 | 0.0 | 0.09 Other | | 0.05752 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 48 Dangerous builds = 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 : 1033305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033305 -410.41464 -410.41464 -116.50764 283.0633 -232.32012 -400.26609 -410.41464 0 1033400 -410.41554 -410.41554 7.6743953 19.575048 -0.41779169 3.8659297 -410.41554 0 1033500 -410.41555 -410.41555 0.44308427 0.27827245 0.55227098 0.49870937 -410.41555 0 1033600 -410.41555 -410.41555 0.27022417 0.24573114 0.22772201 0.33721935 -410.41555 0 1033700 -410.41555 -410.41555 -0.035897682 -0.034855308 -0.040043088 -0.032794649 -410.41555 0 1033800 -410.41555 -410.41555 -0.015403298 -0.0085055062 -0.022586637 -0.01511775 -410.41555 0 1033900 -410.41555 -410.41555 -0.0010630215 -0.00020133702 -0.001272464 -0.0017152636 -410.41555 0 1033989 -410.41555 -410.41555 0.00024851931 0.0020981473 0.00014763998 -0.0015002294 -410.41555 0 Loop time of 0.730509 on 1 procs for 684 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.414643083 -410.415551681 -410.415551681 Force two-norm initial, final = 0.478465 2.26803e-06 Force max component initial, final = 0.342426 1.79436e-06 Final line search alpha, max atom move = 1 1.79436e-06 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61566 | 0.61566 | 0.61566 | 0.0 | 84.28 Neigh | 0.027256 | 0.027256 | 0.027256 | 0.0 | 3.73 Comm | 0.021266 | 0.021266 | 0.021266 | 0.0 | 2.91 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 0.10 Other | | 0.0655 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1033989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033989 -410.45381 -410.45381 -163.69571 292.64533 -275.54066 -508.19181 -410.45381 0 1034000 -410.45471 -410.45471 -258.02257 -141.04914 -411.55001 -221.46855 -410.45471 0 1034100 -410.45501 -410.45501 -3.9484919 -5.540303 1.2567594 -7.561932 -410.45501 0 1034200 -410.45501 -410.45501 -0.88502119 -0.23809907 -0.35162778 -2.0653367 -410.45501 0 1034300 -410.45501 -410.45501 0.033083121 0.090218486 -0.032013933 0.04104481 -410.45501 0 1034400 -410.45501 -410.45501 -0.13908955 -0.11898445 -0.17518472 -0.12309948 -410.45501 0 1034500 -410.45501 -410.45501 -0.00047928835 -0.0013050716 -0.003160933 0.0030281396 -410.45501 0 1034600 -410.45501 -410.45501 -0.0052489852 -0.0057764512 -0.0051943254 -0.0047761792 -410.45501 0 1034700 -410.45501 -410.45501 -0.00019531319 -0.00031026679 -0.00035125614 7.5583346e-05 -410.45501 0 1034795 -410.45501 -410.45501 -1.1151001e-07 -1.9077519e-07 -1.2448148e-08 -1.3130669e-07 -410.45501 0 Loop time of 0.852922 on 1 procs for 806 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.453810871 -410.455014723 -410.455014723 Force two-norm initial, final = 0.568366 2.007e-10 Force max component initial, final = 0.434715 1.63126e-10 Final line search alpha, max atom move = 1 1.63126e-10 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72973 | 0.72973 | 0.72973 | 0.0 | 85.56 Neigh | 0.019966 | 0.019966 | 0.019966 | 0.0 | 2.34 Comm | 0.024549 | 0.024549 | 0.024549 | 0.0 | 2.88 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.00082302 | 0.00082302 | 0.00082302 | 0.0 | 0.10 Other | | 0.07767 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 44 Dangerous builds = 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 : 1034795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034795 -410.48955 -410.48955 -97.002369 348.78787 -290.26172 -349.53325 -410.48955 0 1034800 -410.49013 -410.49013 182.49467 340.93772 43.580856 162.96543 -410.49013 0 1034900 -410.49043 -410.49043 -0.77101478 -2.0498814 -0.95050584 0.68734296 -410.49043 0 1035000 -410.49043 -410.49043 -0.61880562 -0.65039995 0.46829728 -1.6743142 -410.49043 0 1035100 -410.49043 -410.49043 -0.11072321 -0.34838125 0.40443261 -0.38822098 -410.49043 0 1035200 -410.49043 -410.49043 0.58974951 0.60233281 0.60675095 0.56016477 -410.49043 0 1035300 -410.49043 -410.49043 0.0025791935 0.01097481 -0.0012590684 -0.0019781612 -410.49043 0 1035400 -410.49043 -410.49043 0.006562369 0.0046748573 0.0086013701 0.0064108794 -410.49043 0 1035500 -410.49043 -410.49043 7.5350039e-07 1.3763105e-06 -2.7204788e-06 3.6046695e-06 -410.49043 0 1035600 -410.49043 -410.49043 -2.1110314e-07 8.5033872e-07 -1.3291161e-06 -1.5453205e-07 -410.49043 0 1035669 -410.49043 -410.49043 5.2555267e-09 -7.3981181e-09 7.5474779e-09 1.561722e-08 -410.49043 0 Loop time of 0.952166 on 1 procs for 874 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.489550561 -410.490433497 -410.490433497 Force two-norm initial, final = 0.501235 1.62529e-11 Force max component initial, final = 0.298959 1.3359e-11 Final line search alpha, max atom move = 1 1.3359e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82046 | 0.82046 | 0.82046 | 0.0 | 86.17 Neigh | 0.024219 | 0.024219 | 0.024219 | 0.0 | 2.54 Comm | 0.025841 | 0.025841 | 0.025841 | 0.0 | 2.71 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.02 Modify | 0.00088859 | 0.00088859 | 0.00088859 | 0.0 | 0.09 Other | | 0.08059 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 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 : 1035669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035669 -410.51529 -410.51529 -30.806036 379.35259 -302.61929 -169.15141 -410.51529 0 1035700 -410.51562 -410.51562 -11.625956 -16.444162 2.3738204 -20.807526 -410.51562 0 1035800 -410.51563 -410.51563 -0.0017257027 0.27715203 -0.21970072 -0.062628412 -410.51563 0 1035900 -410.51563 -410.51563 0.020004602 0.10003713 -0.02309088 -0.016932442 -410.51563 0 1036000 -410.51563 -410.51563 -0.036101305 -0.059738193 -0.025621733 -0.022943988 -410.51563 0 1036100 -410.51563 -410.51563 1.7055881e-05 0.00011204212 0.00010702455 -0.00016789903 -410.51563 0 1036200 -410.51563 -410.51563 -1.8437631e-08 6.7181996e-10 6.8538363e-09 -6.2838549e-08 -410.51563 0 1036300 -410.51563 -410.51563 2.9475401e-09 6.2704191e-09 4.5389425e-09 -1.9667412e-09 -410.51563 0 1036346 -410.51563 -410.51563 -8.9810954e-10 4.1126287e-10 8.6053841e-11 -3.1916453e-09 -410.51563 0 Loop time of 0.732123 on 1 procs for 677 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 = -410.515286761 -410.515634882 -410.515634882 Force two-norm initial, final = 0.444645 3.27181e-12 Force max component initial, final = 0.324437 2.72981e-12 Final line search alpha, max atom move = 1 2.72981e-12 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63245 | 0.63245 | 0.63245 | 0.0 | 86.39 Neigh | 0.013072 | 0.013072 | 0.013072 | 0.0 | 1.79 Comm | 0.020173 | 0.020173 | 0.020173 | 0.0 | 2.76 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.02 Modify | 0.00070643 | 0.00070643 | 0.00070643 | 0.0 | 0.10 Other | | 0.06559 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 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 : 1036346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036346 -410.52421 -410.52421 -47.793025 320.03095 -321.57355 -141.83647 -410.52421 0 1036400 -410.52437 -410.52437 13.127291 11.854081 12.430238 15.097552 -410.52437 0 1036500 -410.52437 -410.52437 -0.80654781 -0.45867406 -2.5089703 0.54800089 -410.52437 0 1036600 -410.52437 -410.52437 0.11572282 1.5336311 -0.73820949 -0.44825317 -410.52437 0 1036700 -410.52438 -410.52438 -2.9712444 -4.061333 -3.2191139 -1.6332863 -410.52438 0 1036800 -410.52438 -410.52438 0.035141103 0.031842122 0.078523272 -0.004942086 -410.52438 0 1036900 -410.52438 -410.52438 0.00027624358 0.00028450757 0.00031298389 0.00023123928 -410.52438 0 1037000 -410.52438 -410.52438 1.8785496e-06 2.6039466e-06 4.1594284e-06 -1.1277261e-06 -410.52438 0 1037100 -410.52438 -410.52438 -1.7054645e-08 -2.4499799e-08 -1.2184399e-08 -1.4479738e-08 -410.52438 0 1037119 -410.52438 -410.52438 -6.2390364e-09 -4.8560749e-09 -6.9785246e-09 -6.8825098e-09 -410.52438 0 Loop time of 0.835649 on 1 procs for 773 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.524212946 -410.524375265 -410.524375265 Force two-norm initial, final = 0.407749 1.21882e-11 Force max component initial, final = 0.275012 5.96941e-12 Final line search alpha, max atom move = 1 5.96941e-12 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7262 | 0.7262 | 0.7262 | 0.0 | 86.90 Neigh | 0.014883 | 0.014883 | 0.014883 | 0.0 | 1.78 Comm | 0.022448 | 0.022448 | 0.022448 | 0.0 | 2.69 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00074291 | 0.00074291 | 0.00074291 | 0.0 | 0.09 Other | | 0.07123 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19474 ave 19474 max 19474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19474 Ave neighs/atom = 167.879 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1037119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037119 -410.51075 -410.51075 29.099943 284.3976 -308.05062 110.95284 -410.51075 0 1037200 -410.51105 -410.51105 -0.25924027 2.2634144 -6.0604275 3.0192923 -410.51105 0 1037300 -410.51107 -410.51107 7.2881589 -2.7445259 10.792432 13.816571 -410.51107 0 1037400 -410.51107 -410.51107 0.16092974 0.21631082 0.15136133 0.11511707 -410.51107 0 1037500 -410.51107 -410.51107 0.00028970938 0.0010750866 0.0019444417 -0.0021504002 -410.51107 0 1037600 -410.51107 -410.51107 -6.1247255e-06 1.9735197e-05 -3.1581674e-05 -6.527699e-06 -410.51107 0 1037700 -410.51107 -410.51107 3.2404421e-09 5.9568598e-09 6.7595028e-09 -2.9950363e-09 -410.51107 0 1037745 -410.51107 -410.51107 -4.9114732e-09 -1.6387219e-08 1.5064978e-08 -1.3412179e-08 -410.51107 0 Loop time of 0.654485 on 1 procs for 626 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 = -410.510746972 -410.511074598 -410.511074598 Force two-norm initial, final = 0.374762 2.26875e-11 Force max component initial, final = 0.263438 1.40112e-11 Final line search alpha, max atom move = 1 1.40112e-11 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55225 | 0.55225 | 0.55225 | 0.0 | 84.38 Neigh | 0.024118 | 0.024118 | 0.024118 | 0.0 | 3.69 Comm | 0.019357 | 0.019357 | 0.019357 | 0.0 | 2.96 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00066042 | 0.00066042 | 0.00066042 | 0.0 | 0.10 Other | | 0.05796 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4106 ave 4106 max 4106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 54 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 : 1037745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037745 -410.47259 -410.47259 138.38825 230.1778 -263.19861 448.18557 -410.47259 0 1037800 -410.47358 -410.47358 4.3352603 11.033353 -3.7283574 5.7007855 -410.47358 0 1037900 -410.47361 -410.47361 -0.87121486 0.69254775 -1.1169792 -2.1892131 -410.47361 0 1038000 -410.47362 -410.47362 -0.51806664 -0.54422301 -0.022338835 -0.98763807 -410.47362 0 1038100 -410.47362 -410.47362 0.072521968 0.10859804 0.066048106 0.042919761 -410.47362 0 1038200 -410.47362 -410.47362 0.07262884 0.075840812 0.05924756 0.082798147 -410.47362 0 1038300 -410.47362 -410.47362 -0.00010768699 0.00069884735 0.00015444991 -0.0011763582 -410.47362 0 1038400 -410.47362 -410.47362 1.2575824e-06 8.298905e-06 -5.7336197e-06 1.207462e-06 -410.47362 0 1038500 -410.47362 -410.47362 -2.608313e-08 2.0315639e-07 -3.7031983e-07 8.8914054e-08 -410.47362 0 1038600 -410.47362 -410.47362 -4.7830694e-09 -4.184773e-09 -3.8831412e-09 -6.2812939e-09 -410.47362 0 1038700 -410.47362 -410.47362 -2.665877e-09 -2.6015405e-09 -2.209013e-09 -3.1870775e-09 -410.47362 0 1038735 -410.47362 -410.47362 2.7934588e-09 -3.9633038e-10 5.628658e-09 3.1480489e-09 -410.47362 0 Loop time of 1.03507 on 1 procs for 990 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 = -410.472587311 -410.473615432 -410.473615432 Force two-norm initial, final = 0.500991 5.72779e-12 Force max component initial, final = 0.38329 4.81536e-12 Final line search alpha, max atom move = 1 4.81536e-12 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88333 | 0.88333 | 0.88333 | 0.0 | 85.34 Neigh | 0.027138 | 0.027138 | 0.027138 | 0.0 | 2.62 Comm | 0.029808 | 0.029808 | 0.029808 | 0.0 | 2.88 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.02 Modify | 0.0010109 | 0.0010109 | 0.0010109 | 0.0 | 0.10 Other | | 0.09358 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 58 Dangerous builds = 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 : 1038735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038735 -410.41039 -410.41039 185.10497 122.10386 -222.15433 655.36539 -410.41039 0 1038800 -410.41259 -410.41259 4.1828938 -6.1868338 13.463037 5.2724779 -410.41259 0 1038900 -410.41263 -410.41263 -0.2556762 -0.13815961 -0.10500165 -0.52386735 -410.41263 0 1039000 -410.41264 -410.41264 -1.0415405 -0.26732977 -2.4454051 -0.41188679 -410.41264 0 1039100 -410.41264 -410.41264 0.00018354021 -0.00093747107 0.0022611398 -0.00077304807 -410.41264 0 1039177 -410.41264 -410.41264 5.967463e-08 6.0276498e-08 6.4318453e-08 5.4428938e-08 -410.41264 0 Loop time of 0.481731 on 1 procs for 442 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.410391369 -410.412635419 -410.412635419 Force two-norm initial, final = 0.630745 1.07449e-10 Force max component initial, final = 0.560536 5.50293e-11 Final line search alpha, max atom move = 1 5.50293e-11 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3868 | 0.3868 | 0.3868 | 0.0 | 80.29 Neigh | 0.037435 | 0.037435 | 0.037435 | 0.0 | 7.77 Comm | 0.015343 | 0.015343 | 0.015343 | 0.0 | 3.18 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00048757 | 0.00048757 | 0.00048757 | 0.0 | 0.10 Other | | 0.04159 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 75 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 : 1039177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039177 -410.32757 -410.32757 252.72467 31.054421 -171.41953 898.53913 -410.32757 0 1039200 -410.33113 -410.33113 49.533941 30.639953 60.553847 57.408024 -410.33113 0 1039300 -410.33152 -410.33152 6.4250113 1.8691048 -1.0456529 18.451582 -410.33152 0 1039400 -410.33153 -410.33153 0.09543646 -0.56963809 1.5844821 -0.72853459 -410.33153 0 1039500 -410.33153 -410.33153 -0.026309374 -0.035440563 -0.014697534 -0.028790023 -410.33153 0 1039600 -410.33153 -410.33153 1.4263924e-06 -1.6075763e-05 2.1022447e-05 -6.6750691e-07 -410.33153 0 1039700 -410.33153 -410.33153 -1.2195143e-07 -1.0681123e-07 -1.5202248e-07 -1.0702057e-07 -410.33153 0 1039747 -410.33153 -410.33153 -3.2173311e-08 -4.5105722e-08 -2.3431611e-08 -2.7982599e-08 -410.33153 0 Loop time of 0.630294 on 1 procs for 570 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.327572443 -410.331528574 -410.331528574 Force two-norm initial, final = 0.823628 5.03478e-11 Force max component initial, final = 0.768632 3.85964e-11 Final line search alpha, max atom move = 1 3.85964e-11 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5188 | 0.5188 | 0.5188 | 0.0 | 82.31 Neigh | 0.035681 | 0.035681 | 0.035681 | 0.0 | 5.66 Comm | 0.019408 | 0.019408 | 0.019408 | 0.0 | 3.08 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.0006249 | 0.0006249 | 0.0006249 | 0.0 | 0.10 Other | | 0.05566 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 78 Dangerous builds = 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 : 1039747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039747 -410.23147 -410.23147 322.74484 -22.584608 -101.3231 1092.1422 -410.23147 0 1039800 -410.23695 -410.23695 -11.218245 -13.693394 -7.5964984 -12.364844 -410.23695 0 1039900 -410.23705 -410.23705 -0.53718857 -3.8655316 5.9957247 -3.7417588 -410.23705 0 1040000 -410.23705 -410.23705 -0.48934812 -2.3810027 -0.66124977 1.5742081 -410.23705 0 1040100 -410.23705 -410.23705 0.71726909 0.17948473 3.6792191 -1.7068965 -410.23705 0 1040200 -410.23705 -410.23705 -0.23574551 -0.23376878 -0.16670243 -0.30676533 -410.23705 0 1040300 -410.23705 -410.23705 -0.00034942852 -0.00039142803 -0.00035139499 -0.00030546253 -410.23705 0 1040392 -410.23705 -410.23705 6.3007022e-06 5.1279178e-06 8.8352733e-06 4.9389156e-06 -410.23705 0 Loop time of 0.849573 on 1 procs for 645 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.231468157 -410.237050222 -410.237050222 Force two-norm initial, final = 0.987188 1.18175e-08 Force max component initial, final = 0.934433 7.56188e-09 Final line search alpha, max atom move = 1 7.56188e-09 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68129 | 0.68129 | 0.68129 | 0.0 | 80.19 Neigh | 0.043416 | 0.043416 | 0.043416 | 0.0 | 5.11 Comm | 0.04985 | 0.04985 | 0.04985 | 0.0 | 5.87 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.012883 | 0.012883 | 0.012883 | 0.0 | 1.52 Other | | 0.062 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 1040392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040392 -410.13027 -410.13027 342.30157 -99.956139 -67.944392 1194.8052 -410.13027 0 1040400 -410.13508 -410.13508 -706.83348 -917.47701 -629.7909 -573.23253 -410.13508 0 1040500 -410.13671 -410.13671 4.5141138 -14.16592 11.835835 15.872426 -410.13671 0 1040600 -410.13672 -410.13672 0.013541952 -0.26839157 0.38951298 -0.080495554 -410.13672 0 1040700 -410.13672 -410.13672 -0.25513151 0.3086106 -0.34258857 -0.73141656 -410.13672 0 1040800 -410.13672 -410.13672 0.0035771141 -0.012946955 0.025939553 -0.0022612564 -410.13672 0 1040900 -410.13672 -410.13672 1.1926691e-05 2.3424732e-05 4.7735917e-05 -3.5380575e-05 -410.13672 0 1041000 -410.13672 -410.13672 2.1807858e-08 -3.7634531e-07 -6.1638353e-08 5.0340724e-07 -410.13672 0 1041100 -410.13672 -410.13672 -2.333264e-08 -4.7528988e-08 -2.8734184e-08 6.2652511e-09 -410.13672 0 1041200 -410.13672 -410.13672 -2.0617902e-09 -1.2288549e-08 3.6383175e-09 2.4648605e-09 -410.13672 0 1041293 -410.13672 -410.13672 1.6365929e-09 -3.1647058e-10 3.7626273e-09 1.463622e-09 -410.13672 0 Loop time of 0.944918 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 = -410.130271838 -410.136719528 -410.136719528 Force two-norm initial, final = 1.07907 3.80408e-12 Force max component initial, final = 1.02255 3.22114e-12 Final line search alpha, max atom move = 1 3.22114e-12 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79487 | 0.79487 | 0.79487 | 0.0 | 84.12 Neigh | 0.036612 | 0.036612 | 0.036612 | 0.0 | 3.87 Comm | 0.028371 | 0.028371 | 0.028371 | 0.0 | 3.00 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.0009079 | 0.0009079 | 0.0009079 | 0.0 | 0.10 Other | | 0.08398 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 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 : 1041293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041293 -410.02897 -410.02897 355.06283 -164.27824 -34.851668 1264.3184 -410.02897 0 1041300 -410.03387 -410.03387 -32.878319 -116.74783 -70.958398 89.071269 -410.03387 0 1041400 -410.03597 -410.03597 7.1780477 -6.070524 13.375548 14.229119 -410.03597 0 1041500 -410.03603 -410.03603 3.3440506 3.1029013 3.0382328 3.8910177 -410.03603 0 1041600 -410.03603 -410.03603 0.43883109 0.51856419 0.80213997 -0.0042109037 -410.03603 0 1041700 -410.03603 -410.03603 0.0033183966 -0.0070023728 0.0061998213 0.010757741 -410.03603 0 1041800 -410.03603 -410.03603 5.2357048e-07 -5.1485402e-07 5.4437262e-06 -3.3581607e-06 -410.03603 0 1041900 -410.03603 -410.03603 -1.5568064e-07 -2.5364796e-07 -6.1494113e-08 -1.5189984e-07 -410.03603 0 1041995 -410.03603 -410.03603 -4.8828109e-09 -5.3402252e-09 -3.426248e-09 -5.8819595e-09 -410.03603 0 Loop time of 0.73979 on 1 procs for 702 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 = -410.028966014 -410.036028946 -410.036028946 Force two-norm initial, final = 1.14173 9.63119e-12 Force max component initial, final = 1.08235 5.03422e-12 Final line search alpha, max atom move = 1 5.03422e-12 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61698 | 0.61698 | 0.61698 | 0.0 | 83.40 Neigh | 0.032708 | 0.032708 | 0.032708 | 0.0 | 4.42 Comm | 0.022967 | 0.022967 | 0.022967 | 0.0 | 3.10 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00073242 | 0.00073242 | 0.00073242 | 0.0 | 0.10 Other | | 0.06626 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19474 ave 19474 max 19474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19474 Ave neighs/atom = 167.879 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 : 1041995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041995 -409.93413 -409.93413 376.01389 -146.1998 11.82337 1262.4181 -409.93413 0 1042000 -409.93863 -409.93863 -488.409 -285.17056 -484.51546 -695.54099 -409.93863 0 1042100 -409.94072 -409.94072 2.6338221 1.2968938 -0.78012878 7.3847011 -409.94072 0 1042200 -409.94074 -409.94074 -0.83601432 -0.49528498 0.3445985 -2.3573565 -409.94074 0 1042300 -409.94074 -409.94074 1.9320859 1.3580046 3.4087071 1.0295459 -409.94074 0 1042400 -409.94074 -409.94074 -0.016091147 -0.026657495 -0.0036199672 -0.017995979 -409.94074 0 1042500 -409.94074 -409.94074 -0.010194066 -0.012296866 -0.0092339006 -0.0090514327 -409.94074 0 1042600 -409.94074 -409.94074 -1.7757646e-06 2.0964603e-06 0.00011817452 -0.00012559828 -409.94074 0 1042700 -409.94074 -409.94074 -6.8276038e-08 -3.2042806e-06 3.0750154e-06 -7.5562971e-08 -409.94074 0 1042800 -409.94074 -409.94074 -4.1790149e-11 2.2319251e-09 2.6298317e-09 -4.9871272e-09 -409.94074 0 1042900 -409.94074 -409.94074 5.3767211e-10 -3.9166762e-09 2.5791342e-09 2.9505583e-09 -409.94074 0 1042926 -409.94074 -409.94074 5.7796132e-09 6.7301675e-09 3.3211741e-09 7.2874981e-09 -409.94074 0 Loop time of 0.98751 on 1 procs for 931 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.934131171 -409.940744966 -409.940744966 Force two-norm initial, final = 1.1357 9.15569e-12 Force max component initial, final = 1.08109 6.23964e-12 Final line search alpha, max atom move = 1 6.23964e-12 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82434 | 0.82434 | 0.82434 | 0.0 | 83.48 Neigh | 0.046928 | 0.046928 | 0.046928 | 0.0 | 4.75 Comm | 0.029417 | 0.029417 | 0.029417 | 0.0 | 2.98 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.02 Modify | 0.00096488 | 0.00096488 | 0.00096488 | 0.0 | 0.10 Other | | 0.08564 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 102 Dangerous builds = 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 : 1042926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042926 -409.95963 -409.95963 -44.749668 -5.7711905 92.471881 -220.94969 -409.95963 0 1043000 -409.95987 -409.95987 2.6128133 -1.3706442 8.5444029 0.66468111 -409.95987 0 1043100 -409.95987 -409.95987 0.47747002 0.35124964 1.453541 -0.37238063 -409.95987 0 1043200 -409.95987 -409.95987 0.51230303 0.37594264 1.3929563 -0.23198987 -409.95987 0 1043300 -409.95987 -409.95987 0.27346934 0.23327976 0.49291395 0.094214302 -409.95987 0 1043400 -409.95987 -409.95987 0.012869326 0.011140324 0.016264499 0.011203155 -409.95987 0 1043500 -409.95987 -409.95987 0.00036882243 0.00062190185 -0.00065347469 0.0011380401 -409.95987 0 1043600 -409.95987 -409.95987 -0.00070107224 -0.0019425133 -0.00047056011 0.00030985671 -409.95987 0 1043700 -409.95987 -409.95987 -5.9857481e-07 -1.1823875e-06 -1.6922863e-07 -4.4410831e-07 -409.95987 0 1043800 -409.95987 -409.95987 -1.3483137e-08 6.9056056e-09 -4.2208602e-08 -5.1464145e-09 -409.95987 0 1043810 -409.95987 -409.95987 2.4886961e-09 2.3435856e-08 8.4989275e-10 -1.6819661e-08 -409.95987 0 Loop time of 0.901613 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 = -409.959632943 -409.959874206 -409.959874206 Force two-norm initial, final = 0.213219 2.9958e-11 Force max component initial, final = 0.189279 2.00755e-11 Final line search alpha, max atom move = 1 2.00755e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7771 | 0.7771 | 0.7771 | 0.0 | 86.19 Neigh | 0.017149 | 0.017149 | 0.017149 | 0.0 | 1.90 Comm | 0.025411 | 0.025411 | 0.025411 | 0.0 | 2.82 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.00085998 | 0.00085998 | 0.00085998 | 0.0 | 0.10 Other | | 0.08091 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1043810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043810 -409.86957 -409.86957 356.62193 -142.36363 77.067929 1135.1615 -409.86957 0 1043900 -409.87492 -409.87492 0.66284583 1.0002457 1.9009524 -0.91266059 -409.87492 0 1044000 -409.87495 -409.87495 -2.3675524 0.14735074 0.78976426 -8.0397721 -409.87495 0 1044100 -409.87495 -409.87495 -0.045854047 -0.04671161 -0.084443667 -0.0064068626 -409.87495 0 1044200 -409.87495 -409.87495 -0.019525975 -0.027744593 -0.01869394 -0.012139391 -409.87495 0 1044300 -409.87495 -409.87495 9.7463525e-07 9.6604477e-07 1.0262662e-06 9.3159477e-07 -409.87495 0 1044400 -409.87495 -409.87495 -9.5905713e-09 -2.0813715e-08 -4.85799e-08 4.0621901e-08 -409.87495 0 1044488 -409.87495 -409.87495 -5.3493115e-10 6.6995675e-10 -4.8331038e-10 -1.7914398e-09 -409.87495 0 Loop time of 0.721069 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 = -409.86956687 -409.874946862 -409.874946862 Force two-norm initial, final = 1.02562 2.41293e-12 Force max component initial, final = 0.972391 1.53438e-12 Final line search alpha, max atom move = 1 1.53438e-12 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60682 | 0.60682 | 0.60682 | 0.0 | 84.16 Neigh | 0.027106 | 0.027106 | 0.027106 | 0.0 | 3.76 Comm | 0.022275 | 0.022275 | 0.022275 | 0.0 | 3.09 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00068521 | 0.00068521 | 0.00068521 | 0.0 | 0.10 Other | | 0.06406 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 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 : 1044488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044488 -409.79591 -409.79591 257.87646 -187.21641 4.9859931 955.85979 -409.79591 0 1044500 -409.79915 -409.79915 -13.907396 -22.496478 -22.794339 3.5686281 -409.79915 0 1044600 -409.7998 -409.7998 15.936466 6.7090807 33.495194 7.6051225 -409.7998 0 1044700 -409.79981 -409.79981 -1.0089895 1.4367159 -2.4116648 -2.0520198 -409.79981 0 1044800 -409.79981 -409.79981 1.0322656 0.84499459 1.9285089 0.32329335 -409.79981 0 1044900 -409.79981 -409.79981 -0.11862618 0.13717676 -0.82167266 0.32861737 -409.79981 0 1044956 -409.79981 -409.79981 -0.0061435132 -0.043419697 0.020481255 0.0045079024 -409.79981 0 Loop time of 0.527412 on 1 procs for 468 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.79591049 -409.799808136 -409.799808136 Force two-norm initial, final = 0.871334 8.23777e-05 Force max component initial, final = 0.819071 3.7222e-05 Final line search alpha, max atom move = 1 3.7222e-05 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42871 | 0.42871 | 0.42871 | 0.0 | 81.29 Neigh | 0.03599 | 0.03599 | 0.03599 | 0.0 | 6.82 Comm | 0.016449 | 0.016449 | 0.016449 | 0.0 | 3.12 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.00051594 | 0.00051594 | 0.00051594 | 0.0 | 0.10 Other | | 0.04565 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 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 : 1044956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044956 -409.73259 -409.73259 221.97213 -164.43527 10.910455 819.44121 -409.73259 0 1045000 -409.73538 -409.73538 -12.799953 37.11504 -60.119448 -15.39545 -409.73538 0 1045100 -409.73546 -409.73546 2.458561 3.8448218 1.1569044 2.3739568 -409.73546 0 1045200 -409.73546 -409.73546 0.61210572 0.96826979 0.56491695 0.30313041 -409.73546 0 1045300 -409.73546 -409.73546 -0.074192861 0.15160064 -0.11257633 -0.26160289 -409.73546 0 1045400 -409.73546 -409.73546 -0.0020746995 -0.0024574694 -0.0030056926 -0.00076093661 -409.73546 0 1045500 -409.73546 -409.73546 4.4933927e-05 0.00010859852 9.0064067e-05 -6.3860801e-05 -409.73546 0 1045600 -409.73546 -409.73546 -2.6556806e-06 -2.6220132e-06 -2.74523e-06 -2.5997986e-06 -409.73546 0 1045700 -409.73546 -409.73546 -4.5091036e-10 -6.8821737e-09 4.286436e-09 1.2430066e-09 -409.73546 0 1045800 -409.73546 -409.73546 -4.8896667e-09 5.9135926e-09 -3.7053882e-09 -1.6877205e-08 -409.73546 0 1045900 -409.73546 -409.73546 3.8268438e-10 -5.213729e-10 -3.5753667e-09 5.2447927e-09 -409.73546 0 1046000 -409.73546 -409.73546 7.7356162e-10 -2.6969314e-09 -3.54007e-10 5.3716232e-09 -409.73546 0 1046092 -409.73546 -409.73546 5.8004236e-09 4.3732593e-09 8.5366405e-09 4.4913709e-09 -409.73546 0 Loop time of 1.16693 on 1 procs for 1136 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.732589236 -409.735463679 -409.735463679 Force two-norm initial, final = 0.747288 9.13898e-12 Force max component initial, final = 0.702358 7.31839e-12 Final line search alpha, max atom move = 1 7.31839e-12 Iterations, force evaluations = 1136 2272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99889 | 0.99889 | 0.99889 | 0.0 | 85.60 Neigh | 0.029706 | 0.029706 | 0.029706 | 0.0 | 2.55 Comm | 0.033633 | 0.033633 | 0.033633 | 0.0 | 2.88 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.02 Modify | 0.001143 | 0.001143 | 0.001143 | 0.0 | 0.10 Other | | 0.1033 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19524 ave 19524 max 19524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19524 Ave neighs/atom = 168.31 Neighbor list builds = 59 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1046092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046092 -409.68139 -409.68139 140.32288 -166.96414 -49.299632 637.23241 -409.68139 0 1046100 -409.68265 -409.68265 126.63964 13.04439 199.78941 167.08512 -409.68265 0 1046200 -409.68315 -409.68315 0.85578465 1.8257054 1.2969932 -0.55534462 -409.68315 0 1046300 -409.68315 -409.68315 -1.6356166 -1.980099 -1.3061083 -1.6206426 -409.68315 0 1046400 -409.68315 -409.68315 -0.12231745 0.19231794 -0.18393853 -0.37533175 -409.68315 0 1046500 -409.68315 -409.68315 -0.0079371686 -0.037794321 0.032241518 -0.018258703 -409.68315 0 1046600 -409.68315 -409.68315 0.00079092723 0.00083923269 0.0008976681 0.0006358809 -409.68315 0 1046700 -409.68315 -409.68315 -2.9027036e-06 3.9262492e-06 -1.0092984e-05 -2.5413762e-06 -409.68315 0 1046761 -409.68315 -409.68315 -1.0461445e-06 -1.4560687e-06 -3.9279902e-07 -1.2895659e-06 -409.68315 0 Loop time of 0.740618 on 1 procs for 669 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.681388073 -409.683154135 -409.683154135 Force two-norm initial, final = 0.589636 1.72868e-09 Force max component initial, final = 0.546311 1.24866e-09 Final line search alpha, max atom move = 1 1.24866e-09 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62939 | 0.62939 | 0.62939 | 0.0 | 84.98 Neigh | 0.022671 | 0.022671 | 0.022671 | 0.0 | 3.06 Comm | 0.021401 | 0.021401 | 0.021401 | 0.0 | 2.89 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.02 Modify | 0.00072503 | 0.00072503 | 0.00072503 | 0.0 | 0.10 Other | | 0.06629 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19546 ave 19546 max 19546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19546 Ave neighs/atom = 168.5 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 : 1046761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046761 -409.64287 -409.64287 121.05098 -111.93798 -18.109429 493.20035 -409.64287 0 1046800 -409.64386 -409.64386 3.3606024 1.4848502 16.151674 -7.5547171 -409.64386 0 1046900 -409.64391 -409.64391 -2.0687754 -3.4826974 -2.9051675 0.18153856 -409.64391 0 1047000 -409.64391 -409.64391 0.71483733 1.7625482 3.003717 -2.6217532 -409.64391 0 1047100 -409.64391 -409.64391 0.93575402 1.1754435 1.8875087 -0.2556901 -409.64391 0 1047166 -409.64391 -409.64391 -0.035426914 -0.0563125 0.061714579 -0.11168282 -409.64391 0 Loop time of 0.411698 on 1 procs for 405 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.642869475 -409.643911662 -409.643911662 Force two-norm initial, final = 0.451832 0.000133651 Force max component initial, final = 0.422902 9.57576e-05 Final line search alpha, max atom move = 1 9.57576e-05 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35022 | 0.35022 | 0.35022 | 0.0 | 85.07 Neigh | 0.014926 | 0.014926 | 0.014926 | 0.0 | 3.63 Comm | 0.011575 | 0.011575 | 0.011575 | 0.0 | 2.81 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00041056 | 0.00041056 | 0.00041056 | 0.0 | 0.10 Other | | 0.03449 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19538 ave 19538 max 19538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19538 Ave neighs/atom = 168.431 Neighbor list builds = 31 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1047166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047166 -409.61691 -409.61691 93.642244 -60.787573 4.5991494 337.11515 -409.61691 0 1047200 -409.61737 -409.61737 -33.699808 -8.0185649 -67.874978 -25.205881 -409.61737 0 1047300 -409.6174 -409.6174 -0.029949782 -0.079586706 0.090540418 -0.10080306 -409.6174 0 1047400 -409.6174 -409.6174 0.13978612 0.10470615 0.12481528 0.18983692 -409.6174 0 1047500 -409.6174 -409.6174 0.0030055002 -0.0054312211 -0.023673428 0.03812115 -409.6174 0 1047600 -409.6174 -409.6174 2.6974229e-06 3.7413536e-06 1.1818869e-06 3.169028e-06 -409.6174 0 1047700 -409.6174 -409.6174 2.3896077e-08 2.1591785e-08 3.6127494e-08 1.3968952e-08 -409.6174 0 1047800 -409.6174 -409.6174 -7.2130366e-09 -4.2647097e-09 -8.4752098e-09 -8.8991903e-09 -409.6174 0 1047900 -409.6174 -409.6174 2.7577613e-09 2.2254074e-09 1.8291951e-09 4.2186815e-09 -409.6174 0 1047917 -409.6174 -409.6174 -3.5494942e-09 -9.3945321e-10 -4.0242008e-09 -5.6848287e-09 -409.6174 0 Loop time of 0.809825 on 1 procs for 751 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.61690634 -409.617402602 -409.617402602 Force two-norm initial, final = 0.306231 6.31916e-12 Force max component initial, final = 0.289104 4.87505e-12 Final line search alpha, max atom move = 1 4.87505e-12 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6875 | 0.6875 | 0.6875 | 0.0 | 84.90 Neigh | 0.025238 | 0.025238 | 0.025238 | 0.0 | 3.12 Comm | 0.023735 | 0.023735 | 0.023735 | 0.0 | 2.93 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00083303 | 0.00083303 | 0.00083303 | 0.0 | 0.10 Other | | 0.07235 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19546 ave 19546 max 19546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19546 Ave neighs/atom = 168.5 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 : 1047917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047917 -409.60437 -409.60437 91.726783 77.388814 1.7940051 195.99753 -409.60437 0 1048000 -409.60454 -409.60454 -2.2694502 -1.7807536 1.988662 -7.0162591 -409.60454 0 1048100 -409.60454 -409.60454 0.09212477 0.043354469 0.33414803 -0.10112819 -409.60454 0 1048200 -409.60454 -409.60454 0.011115584 0.011080125 0.018880295 0.003386331 -409.60454 0 1048300 -409.60454 -409.60454 -3.9925049e-05 0.00017564646 -0.0002429432 -5.2478411e-05 -409.60454 0 1048400 -409.60454 -409.60454 5.5841842e-08 -1.7006654e-07 2.7492026e-07 6.26718e-08 -409.60454 0 1048500 -409.60454 -409.60454 -3.9383011e-09 -2.8355033e-09 -5.741488e-09 -3.237912e-09 -409.60454 0 1048543 -409.60454 -409.60454 -3.561805e-09 -3.454695e-10 -3.8911127e-09 -6.4488328e-09 -409.60454 0 Loop time of 0.645525 on 1 procs for 626 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.604367995 -409.604544394 -409.604544394 Force two-norm initial, final = 0.187819 6.65921e-12 Force max component initial, final = 0.168102 5.53111e-12 Final line search alpha, max atom move = 1 5.53111e-12 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5552 | 0.5552 | 0.5552 | 0.0 | 86.01 Neigh | 0.013379 | 0.013379 | 0.013379 | 0.0 | 2.07 Comm | 0.018437 | 0.018437 | 0.018437 | 0.0 | 2.86 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00067782 | 0.00067782 | 0.00067782 | 0.0 | 0.11 Other | | 0.05768 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 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 : 1048543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048543 -409.6051 -409.6051 -2.5862159 2.5526594 -2.2876355 -8.0236716 -409.6051 0 1048600 -409.60511 -409.60511 -0.18279875 -1.1642718 -0.004499332 0.62037491 -409.60511 0 1048700 -409.60511 -409.60511 -0.33192179 -0.56558853 -0.24866123 -0.18151561 -409.60511 0 1048800 -409.60511 -409.60511 0.0028105106 -0.057741436 -0.054609694 0.12078266 -409.60511 0 1048900 -409.60511 -409.60511 0.01355022 0.017000693 0.010102638 0.01354733 -409.60511 0 1049000 -409.60511 -409.60511 0.00015485926 0.00061694643 -0.00033632517 0.00018395652 -409.60511 0 1049100 -409.60511 -409.60511 7.338893e-06 6.4232408e-06 9.0363554e-06 6.5570829e-06 -409.60511 0 1049200 -409.60511 -409.60511 5.3849712e-07 -2.5735223e-06 1.5548387e-06 2.634175e-06 -409.60511 0 1049300 -409.60511 -409.60511 -9.3143849e-10 3.3533493e-08 -1.0086471e-08 -2.6241337e-08 -409.60511 0 1049311 -409.60511 -409.60511 -2.6013159e-08 -1.0087557e-07 8.1235583e-09 1.4712539e-08 -409.60511 0 Loop time of 0.723176 on 1 procs for 768 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 = -409.605100985 -409.605110472 -409.605110472 Force two-norm initial, final = 0.0138795 9.07751e-11 Force max component initial, final = 0.00688228 8.65253e-11 Final line search alpha, max atom move = 1 8.65253e-11 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6395 | 0.6395 | 0.6395 | 0.0 | 88.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019588 | 0.019588 | 0.019588 | 0.0 | 2.71 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00073361 | 0.00073361 | 0.00073361 | 0.0 | 0.10 Other | | 0.06321 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 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 : 1049311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049311 -409.61908 -409.61908 -93.282136 -65.485818 -7.1747669 -207.18582 -409.61908 0 1049400 -409.61927 -409.61927 -0.30359721 -5.2552349 -0.79380544 5.1382487 -409.61927 0 1049500 -409.61927 -409.61927 1.0229806 0.61586564 0.8900789 1.5629973 -409.61927 0 1049600 -409.61927 -409.61927 0.99959628 1.6393301 1.0779115 0.28154721 -409.61927 0 1049700 -409.61927 -409.61927 -0.5929588 -0.68718421 0.94984664 -2.0415388 -409.61927 0 1049800 -409.61927 -409.61927 0.039691331 -0.010166693 0.06090269 0.068337997 -409.61927 0 1049900 -409.61927 -409.61927 -0.0024200577 -0.009344122 -0.0019021324 0.0039860815 -409.61927 0 1050000 -409.61927 -409.61927 7.2330486e-07 -0.00079181239 0.00024354968 0.00055043263 -409.61927 0 1050100 -409.61927 -409.61927 -4.3408056e-08 -4.7891207e-08 -4.8481283e-08 -3.3851677e-08 -409.61927 0 1050200 -409.61927 -409.61927 -1.0786541e-08 -1.5272579e-08 3.5567969e-09 -2.0643841e-08 -409.61927 0 1050244 -409.61927 -409.61927 4.7526431e-09 6.3359395e-09 2.2502123e-09 5.6717776e-09 -409.61927 0 Loop time of 0.902444 on 1 procs for 933 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.61907595 -409.619272964 -409.619272964 Force two-norm initial, final = 0.194006 8.25419e-12 Force max component initial, final = 0.177712 5.43432e-12 Final line search alpha, max atom move = 1 5.43432e-12 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78626 | 0.78626 | 0.78626 | 0.0 | 87.13 Neigh | 0.011967 | 0.011967 | 0.011967 | 0.0 | 1.33 Comm | 0.024952 | 0.024952 | 0.024952 | 0.0 | 2.76 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.02 Modify | 0.00083923 | 0.00083923 | 0.00083923 | 0.0 | 0.09 Other | | 0.07823 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 1050244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050244 -409.64639 -409.64639 -96.539865 65.018719 -10.387081 -344.25123 -409.64639 0 1050300 -409.64691 -409.64691 -1.1956219 -0.32036727 3.8985144 -7.1650128 -409.64691 0 1050400 -409.64692 -409.64692 -0.32931458 -0.27887888 -1.2050172 0.49595237 -409.64692 0 1050500 -409.64692 -409.64692 -0.61423267 -1.2440432 -0.082774035 -0.5158808 -409.64692 0 1050600 -409.64692 -409.64692 -0.015715085 -0.88982297 0.15019107 0.69248665 -409.64692 0 1050700 -409.64692 -409.64692 -0.00011865316 0.0078329381 8.9202821e-05 -0.0082781004 -409.64692 0 1050800 -409.64692 -409.64692 -0.00027117394 0.001159115 -0.00026260791 -0.0017100289 -409.64692 0 1050816 -409.64692 -409.64692 0.00019232403 0.00024602079 0.00024369818 8.7253112e-05 -409.64692 0 Loop time of 0.553175 on 1 procs for 572 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.646391968 -409.646923337 -409.646923337 Force two-norm initial, final = 0.313161 4.02799e-07 Force max component initial, final = 0.295253 2.10971e-07 Final line search alpha, max atom move = 1 2.10971e-07 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46805 | 0.46805 | 0.46805 | 0.0 | 84.61 Neigh | 0.023244 | 0.023244 | 0.023244 | 0.0 | 4.20 Comm | 0.015994 | 0.015994 | 0.015994 | 0.0 | 2.89 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 0.09 Other | | 0.04527 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 50 Dangerous builds = 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 : 1050816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050816 -409.68621 -409.68621 -115.24943 118.23638 19.195321 -483.17999 -409.68621 0 1050900 -409.68726 -409.68726 -8.9116456 6.577291 -13.964294 -19.347934 -409.68726 0 1051000 -409.68727 -409.68727 -1.0741976 -0.96435531 -2.1283657 -0.12987176 -409.68727 0 1051100 -409.68727 -409.68727 -0.90619955 0.69617459 1.6200738 -5.0348471 -409.68727 0 1051200 -409.68727 -409.68727 0.042747188 0.20173818 -0.015000689 -0.058495928 -409.68727 0 1051264 -409.68727 -409.68727 0.00057311329 0.0022631014 -0.0009220937 0.00037833212 -409.68727 0 Loop time of 0.475433 on 1 procs for 448 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 = -409.686212806 -409.687273922 -409.687273922 Force two-norm initial, final = 0.444245 2.44868e-06 Force max component initial, final = 0.414363 1.94035e-06 Final line search alpha, max atom move = 1 1.94035e-06 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3912 | 0.3912 | 0.3912 | 0.0 | 82.28 Neigh | 0.028397 | 0.028397 | 0.028397 | 0.0 | 5.97 Comm | 0.014384 | 0.014384 | 0.014384 | 0.0 | 3.03 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00043631 | 0.00043631 | 0.00043631 | 0.0 | 0.09 Other | | 0.04094 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 Neighbor list builds = 64 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 : 1051264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051264 -409.73879 -409.73879 -149.80521 152.46567 22.725361 -624.60666 -409.73879 0 1051300 -409.74049 -409.74049 7.6045837 12.854515 8.8577444 1.1014917 -409.74049 0 1051400 -409.74059 -409.74059 -0.79302208 -1.8116869 2.5252615 -3.0926409 -409.74059 0 1051500 -409.74059 -409.74059 -4.9139142 -0.37406424 -6.1396113 -8.2280669 -409.74059 0 1051600 -409.74059 -409.74059 -0.083732154 -0.30605275 0.020463655 0.034392638 -409.74059 0 1051700 -409.74059 -409.74059 -8.126927e-05 -0.014406479 0.010199604 0.0039630664 -409.74059 0 1051800 -409.74059 -409.74059 1.0516353e-05 1.0224563e-05 8.4689454e-06 1.2855549e-05 -409.74059 0 1051888 -409.74059 -409.74059 -1.4669405e-07 -2.8156952e-09 -3.2850922e-08 -4.0441554e-07 -409.74059 0 Loop time of 0.600139 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 = -409.738786897 -409.740590192 -409.740590192 Force two-norm initial, final = 0.57445 6.41946e-10 Force max component initial, final = 0.535571 3.46803e-10 Final line search alpha, max atom move = 1 3.46803e-10 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5135 | 0.5135 | 0.5135 | 0.0 | 85.56 Neigh | 0.018583 | 0.018583 | 0.018583 | 0.0 | 3.10 Comm | 0.016935 | 0.016935 | 0.016935 | 0.0 | 2.82 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.0005393 | 0.0005393 | 0.0005393 | 0.0 | 0.09 Other | | 0.05046 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1051888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051888 -409.80294 -409.80294 -212.44563 155.13871 -17.901825 -774.57377 -409.80294 0 1051900 -409.80529 -409.80529 48.13675 42.239151 56.166675 46.004425 -409.80529 0 1052000 -409.80574 -409.80574 -5.8196084 -18.451492 -16.85736 17.850027 -409.80574 0 1052100 -409.80575 -409.80575 0.3729204 1.4697859 -0.59086423 0.2398395 -409.80575 0 1052200 -409.80575 -409.80575 0.64956517 1.1918405 0.055252319 0.70160273 -409.80575 0 1052300 -409.80575 -409.80575 -0.22209967 -0.18830724 -0.31604152 -0.16195025 -409.80575 0 1052400 -409.80575 -409.80575 -0.022079001 -0.017515347 -0.020412266 -0.028309389 -409.80575 0 1052500 -409.80575 -409.80575 -5.0780087e-05 -2.4906829e-05 -8.0090361e-05 -4.734307e-05 -409.80575 0 1052506 -409.80575 -409.80575 -6.3969886e-06 -9.9688185e-06 -3.5177961e-06 -5.7043513e-06 -409.80575 0 Loop time of 0.613401 on 1 procs for 618 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.80293568 -409.805751329 -409.805751329 Force two-norm initial, final = 0.706203 1.96028e-08 Force max component initial, final = 0.664044 8.54307e-09 Final line search alpha, max atom move = 1 8.54307e-09 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5212 | 0.5212 | 0.5212 | 0.0 | 84.97 Neigh | 0.019623 | 0.019623 | 0.019623 | 0.0 | 3.20 Comm | 0.021054 | 0.021054 | 0.021054 | 0.0 | 3.43 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00059581 | 0.00059581 | 0.00059581 | 0.0 | 0.10 Other | | 0.05081 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 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 : 1052506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052506 -409.87772 -409.87772 -239.18221 173.18853 -11.399316 -879.33585 -409.87772 0 1052600 -409.88154 -409.88154 -7.3380231 -3.2881124 -7.25658 -11.469377 -409.88154 0 1052700 -409.88157 -409.88157 0.56474058 2.7464654 -1.0823099 0.030066267 -409.88157 0 1052800 -409.88157 -409.88157 -0.17078786 -0.14730443 -0.17292771 -0.19213144 -409.88157 0 1052900 -409.88157 -409.88157 0.081922562 0.070234921 0.10130649 0.074226276 -409.88157 0 1053000 -409.88157 -409.88157 5.2671903e-05 -5.6269522e-05 9.7452487e-07 0.00021331071 -409.88157 0 1053022 -409.88157 -409.88157 3.3768613e-05 5.1229636e-05 4.0397175e-05 9.6790296e-06 -409.88157 0 Loop time of 0.517735 on 1 procs for 516 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.877719023 -409.88156771 -409.88156771 Force two-norm initial, final = 0.801816 1.00785e-07 Force max component initial, final = 0.75368 4.38888e-08 Final line search alpha, max atom move = 1 4.38888e-08 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4319 | 0.4319 | 0.4319 | 0.0 | 83.42 Neigh | 0.02801 | 0.02801 | 0.02801 | 0.0 | 5.41 Comm | 0.014908 | 0.014908 | 0.014908 | 0.0 | 2.88 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.02 Modify | 0.00045466 | 0.00045466 | 0.00045466 | 0.0 | 0.09 Other | | 0.04237 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1053022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053022 -409.96336 -409.96336 -319.59576 128.55232 -60.247214 -1027.0924 -409.96336 0 1053100 -409.96857 -409.96857 -32.967087 -95.859168 -43.713475 40.671382 -409.96857 0 1053200 -409.9687 -409.9687 0.62470522 0.18555916 1.1095209 0.57903563 -409.9687 0 1053300 -409.9687 -409.9687 -1.7907067 -1.3076723 -2.0903706 -1.9740772 -409.9687 0 1053400 -409.9687 -409.9687 0.0024101675 0.046002843 0.048521929 -0.087294269 -409.9687 0 1053500 -409.9687 -409.9687 0.048634206 0.0023116502 0.082813504 0.060777463 -409.9687 0 1053600 -409.9687 -409.9687 0.030234986 0.050399235 0.0079428473 0.032362875 -409.9687 0 1053700 -409.9687 -409.9687 0.003627208 -0.0072825673 0.011269651 0.0068945407 -409.9687 0 1053800 -409.9687 -409.9687 0.00029574231 -0.00042397618 0.00091044785 0.00040075526 -409.9687 0 1053900 -409.9687 -409.9687 2.0065607e-09 3.5526881e-09 -7.0479871e-10 3.1717927e-09 -409.9687 0 1053967 -409.9687 -409.9687 -1.6147172e-08 -1.0425753e-07 -6.0053534e-08 1.1586954e-07 -409.9687 0 Loop time of 0.944182 on 1 procs for 945 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.963363249 -409.968700099 -409.968700099 Force two-norm initial, final = 0.927349 1.43435e-10 Force max component initial, final = 0.880065 9.92952e-11 Final line search alpha, max atom move = 1 9.92952e-11 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7938 | 0.7938 | 0.7938 | 0.0 | 84.07 Neigh | 0.045495 | 0.045495 | 0.045495 | 0.0 | 4.82 Comm | 0.027307 | 0.027307 | 0.027307 | 0.0 | 2.89 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00094557 | 0.00094557 | 0.00094557 | 0.0 | 0.10 Other | | 0.07646 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 Neighbor list builds = 98 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1053967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053967 -410.06009 -410.06009 -315.43343 150.45016 -26.102981 -1070.6475 -410.06009 0 1054000 -410.06527 -410.06527 63.661124 121.5467 -7.2960176 76.732694 -410.06527 0 1054100 -410.06572 -410.06572 9.284012 12.18022 15.160496 0.5113196 -410.06572 0 1054200 -410.06572 -410.06572 0.89701478 2.1214583 -0.78793216 1.3575182 -410.06572 0 1054300 -410.06572 -410.06572 0.38439058 0.58456553 -0.33990505 0.90851127 -410.06572 0 1054400 -410.06572 -410.06572 -0.17433271 -0.37011581 -0.084114149 -0.068768165 -410.06572 0 1054500 -410.06572 -410.06572 -0.098963936 -0.057289083 -0.15304103 -0.086561692 -410.06572 0 1054600 -410.06572 -410.06572 -0.19906291 -0.11168771 -0.16128318 -0.32421785 -410.06572 0 1054700 -410.06572 -410.06572 -0.025269881 -0.12702002 0.0032086062 0.04800177 -410.06572 0 1054800 -410.06572 -410.06572 -0.0035467813 -0.037226557 0.025937551 0.00064866169 -410.06572 0 1054900 -410.06572 -410.06572 -0.0017890144 -0.0015389856 -0.00075215216 -0.0030759055 -410.06572 0 1055000 -410.06572 -410.06572 -1.4502496e-05 -1.2392313e-05 -2.1342297e-05 -9.7728795e-06 -410.06572 0 1055100 -410.06572 -410.06572 -3.5469344e-08 -2.9306441e-08 -3.6727282e-08 -4.037431e-08 -410.06572 0 1055200 -410.06572 -410.06572 7.2794789e-10 1.0707578e-09 1.4894887e-09 -3.7640279e-10 -410.06572 0 1055209 -410.06572 -410.06572 -2.452069e-09 -4.6624019e-09 2.2636072e-09 -4.9574123e-09 -410.06572 0 Loop time of 1.16539 on 1 procs for 1242 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 = -410.060087845 -410.065722359 -410.065722359 Force two-norm initial, final = 0.968526 6.4119e-12 Force max component initial, final = 0.917035 4.2469e-12 Final line search alpha, max atom move = 1 4.2469e-12 Iterations, force evaluations = 1242 2484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0013 | 1.0013 | 1.0013 | 0.0 | 85.92 Neigh | 0.034477 | 0.034477 | 0.034477 | 0.0 | 2.96 Comm | 0.032689 | 0.032689 | 0.032689 | 0.0 | 2.81 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.02 Modify | 0.0011001 | 0.0011001 | 0.0011001 | 0.0 | 0.09 Other | | 0.09554 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 78 Dangerous builds = 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 : 1055209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055209 -410.15994 -410.15994 -302.44282 144.71327 32.233209 -1084.2749 -410.15994 0 1055300 -410.16563 -410.16563 -15.629053 38.594764 -47.915737 -37.566188 -410.16563 0 1055400 -410.16571 -410.16571 -1.7663492 1.4446889 -1.9315961 -4.8121402 -410.16571 0 1055500 -410.16571 -410.16571 -0.23732326 -0.86582115 1.161913 -1.0080616 -410.16571 0 1055600 -410.16571 -410.16571 0.24926996 0.10293655 0.044414139 0.6004592 -410.16571 0 1055700 -410.16571 -410.16571 0.0047086623 0.00090160864 0.0074240642 0.0058003139 -410.16571 0 1055800 -410.16571 -410.16571 1.485518e-05 3.5125172e-05 1.1539439e-05 -2.099072e-06 -410.16571 0 1055896 -410.16571 -410.16571 1.4712661e-06 -2.8399735e-06 2.4305151e-06 4.8232568e-06 -410.16571 0 Loop time of 0.63856 on 1 procs for 687 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.159942235 -410.165710148 -410.165710148 Force two-norm initial, final = 0.980101 5.49017e-09 Force max component initial, final = 0.928414 4.13085e-09 Final line search alpha, max atom move = 1 4.13085e-09 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53827 | 0.53827 | 0.53827 | 0.0 | 84.29 Neigh | 0.031735 | 0.031735 | 0.031735 | 0.0 | 4.97 Comm | 0.018031 | 0.018031 | 0.018031 | 0.0 | 2.82 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00061107 | 0.00061107 | 0.00061107 | 0.0 | 0.10 Other | | 0.0498 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 78 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1055896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055896 -410.25803 -410.25803 -252.71989 133.5292 63.460245 -955.14911 -410.25803 0 1055900 -410.26133 -410.26133 -944.4154 -1135.6252 -670.62453 -1026.9965 -410.26133 0 1056000 -410.26331 -410.26331 4.7839834 -15.767458 32.027638 -1.9082303 -410.26331 0 1056100 -410.26333 -410.26333 0.77989405 1.8810524 -1.1910561 1.6496858 -410.26333 0 1056200 -410.26333 -410.26333 0.022305988 0.006143815 0.013901218 0.04687293 -410.26333 0 1056300 -410.26333 -410.26333 2.272145e-06 0.00024309571 -0.00013101421 -0.00010526507 -410.26333 0 1056376 -410.26333 -410.26333 4.4372059e-09 1.0512262e-09 -2.0336895e-09 1.4294081e-08 -410.26333 0 Loop time of 0.465773 on 1 procs for 480 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.25803044 -410.263331183 -410.263331183 Force two-norm initial, final = 0.871767 4.72365e-11 Force max component initial, final = 0.817611 1.22687e-11 Final line search alpha, max atom move = 1 1.22687e-11 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38779 | 0.38779 | 0.38779 | 0.0 | 83.26 Neigh | 0.02674 | 0.02674 | 0.02674 | 0.0 | 5.74 Comm | 0.013488 | 0.013488 | 0.013488 | 0.0 | 2.90 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00040531 | 0.00040531 | 0.00040531 | 0.0 | 0.09 Other | | 0.03727 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 62 Dangerous builds = 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 : 1056376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056376 -410.34883 -410.34883 -253.8303 27.34711 67.442733 -856.28076 -410.34883 0 1056400 -410.35278 -410.35278 -25.00409 -135.9635 -106.86376 167.81499 -410.35278 0 1056500 -410.35317 -410.35317 -2.572981 0.24369096 -10.124464 2.1618295 -410.35317 0 1056600 -410.35317 -410.35317 0.2040633 -0.027011838 0.57886524 0.060336482 -410.35317 0 1056700 -410.35317 -410.35317 1.1308004 1.778019 0.94128964 0.67309267 -410.35317 0 1056800 -410.35317 -410.35317 -0.11380267 -0.032212144 -0.11230568 -0.19689018 -410.35317 0 1056900 -410.35317 -410.35317 -0.007274844 -0.01300867 0.014242583 -0.023058444 -410.35317 0 1057000 -410.35317 -410.35317 -0.0011432668 -0.0021878805 0.0010059012 -0.0022478212 -410.35317 0 1057100 -410.35317 -410.35317 -1.2289296e-07 -1.2366803e-07 -1.6142891e-07 -8.3581931e-08 -410.35317 0 1057200 -410.35317 -410.35317 4.9357319e-08 6.6211168e-08 2.4637928e-08 5.7222862e-08 -410.35317 0 1057300 -410.35317 -410.35317 -4.1765491e-10 -1.405867e-09 -3.6812488e-09 3.8341512e-09 -410.35317 0 1057400 -410.35317 -410.35317 -7.2406698e-09 -1.1096923e-08 -5.0996807e-09 -5.5254053e-09 -410.35317 0 1057500 -410.35317 -410.35317 3.1033282e-10 3.3177399e-09 1.6926227e-09 -4.0793642e-09 -410.35317 0 1057600 -410.35317 -410.35317 -3.1316877e-09 -4.4457948e-09 1.7884776e-09 -6.7377458e-09 -410.35317 0 1057628 -410.35317 -410.35317 2.9395014e-10 3.0357429e-10 -2.536355e-10 8.3191164e-10 -410.35317 0 Loop time of 1.1308 on 1 procs for 1252 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 = -410.348828581 -410.353174117 -410.353174117 Force two-norm initial, final = 0.778406 1.11499e-12 Force max component initial, final = 0.732781 7.12062e-13 Final line search alpha, max atom move = 1 7.12062e-13 Iterations, force evaluations = 1252 2504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97564 | 0.97564 | 0.97564 | 0.0 | 86.28 Neigh | 0.029829 | 0.029829 | 0.029829 | 0.0 | 2.64 Comm | 0.031436 | 0.031436 | 0.031436 | 0.0 | 2.78 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.02 Modify | 0.001056 | 0.001056 | 0.001056 | 0.0 | 0.09 Other | | 0.09258 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 76 Dangerous builds = 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 : 1057628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057628 -410.42595 -410.42595 -177.17451 0.79129636 146.63705 -678.95186 -410.42595 0 1057700 -410.42872 -410.42872 3.0306346 4.2000368 1.3876619 3.5042052 -410.42872 0 1057800 -410.42877 -410.42877 2.5022555 4.1485739 2.8971963 0.4609964 -410.42877 0 1057900 -410.42877 -410.42877 0.38191672 0.27508795 0.33308207 0.53758014 -410.42877 0 1058000 -410.42877 -410.42877 0.0026685926 -0.016062171 0.029440485 -0.0053725358 -410.42877 0 1058100 -410.42877 -410.42877 7.6017966e-07 7.7015332e-06 5.6126374e-06 -1.1033632e-05 -410.42877 0 1058200 -410.42877 -410.42877 -6.5505691e-08 -1.1191429e-07 -6.134179e-08 -2.3260992e-08 -410.42877 0 1058277 -410.42877 -410.42877 -1.1552344e-09 3.1667147e-09 -2.1357268e-09 -4.4966912e-09 -410.42877 0 Loop time of 0.605186 on 1 procs for 649 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.425948239 -410.428773295 -410.428773295 Force two-norm initial, final = 0.629168 5.33424e-12 Force max component initial, final = 0.580892 3.84804e-12 Final line search alpha, max atom move = 1 3.84804e-12 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51073 | 0.51073 | 0.51073 | 0.0 | 84.39 Neigh | 0.028614 | 0.028614 | 0.028614 | 0.0 | 4.73 Comm | 0.017212 | 0.017212 | 0.017212 | 0.0 | 2.84 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00054407 | 0.00054407 | 0.00054407 | 0.0 | 0.09 Other | | 0.04798 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 1058277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058277 -410.4821 -410.4821 -137.24314 -102.81703 193.92654 -502.83894 -410.4821 0 1058300 -410.48344 -410.48344 -5.3514774 -4.4385592 -9.8485198 -1.7673531 -410.48344 0 1058400 -410.48357 -410.48357 5.5932206 7.8910082 -1.2025019 10.091156 -410.48357 0 1058500 -410.48357 -410.48357 0.45359724 0.91090102 -0.075102339 0.52499305 -410.48357 0 1058600 -410.48357 -410.48357 0.69394279 1.0771063 -0.51291029 1.5176324 -410.48357 0 1058700 -410.48357 -410.48357 0.0087272967 -0.048232881 0.12684579 -0.052431015 -410.48357 0 1058800 -410.48357 -410.48357 0.00012998239 -1.9436113e-05 -0.00036311788 0.00077250116 -410.48357 0 1058900 -410.48357 -410.48357 2.5630386e-05 0.00018760996 3.5230769e-05 -0.00014594957 -410.48357 0 1059000 -410.48357 -410.48357 -2.0285687e-07 -3.6923239e-07 1.4527615e-07 -3.8461439e-07 -410.48357 0 1059100 -410.48357 -410.48357 2.8723214e-09 3.0805136e-09 -2.0273614e-09 7.5638119e-09 -410.48357 0 1059154 -410.48357 -410.48357 3.6509648e-09 -4.7551821e-09 2.8712445e-09 1.2836832e-08 -410.48357 0 Loop time of 0.829107 on 1 procs for 877 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.482098703 -410.483572546 -410.483572546 Force two-norm initial, final = 0.492694 1.23088e-11 Force max component initial, final = 0.430141 1.09826e-11 Final line search alpha, max atom move = 1 1.09826e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70202 | 0.70202 | 0.70202 | 0.0 | 84.67 Neigh | 0.036425 | 0.036425 | 0.036425 | 0.0 | 4.39 Comm | 0.023589 | 0.023589 | 0.023589 | 0.0 | 2.85 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.00074887 | 0.00074887 | 0.00074887 | 0.0 | 0.09 Other | | 0.06615 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 1059154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059154 -410.51302 -410.51302 -90.525186 -209.16095 240.6407 -303.05531 -410.51302 0 1059200 -410.51353 -410.51353 32.484169 36.24112 32.206709 29.00468 -410.51353 0 1059300 -410.51355 -410.51355 -0.39671136 -0.81701148 1.3173025 -1.6904251 -410.51355 0 1059400 -410.51355 -410.51355 -0.35072844 -0.20394321 -1.6144807 0.7662386 -410.51355 0 1059500 -410.51355 -410.51355 0.31136811 0.48112586 -0.13730271 0.5902812 -410.51355 0 1059600 -410.51355 -410.51355 0.077463569 0.02548211 0.31020857 -0.10329997 -410.51355 0 1059700 -410.51355 -410.51355 0.078144418 0.2998723 -0.017991311 -0.047447733 -410.51355 0 1059800 -410.51355 -410.51355 0.10989707 0.040551702 0.2112587 0.077880806 -410.51355 0 1059816 -410.51355 -410.51355 0.012854725 0.0026535949 0.026128795 0.0097817851 -410.51355 0 Loop time of 0.626786 on 1 procs for 662 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.513018857 -410.513550845 -410.513550845 Force two-norm initial, final = 0.386005 4.34899e-05 Force max component initial, final = 0.259212 2.23423e-05 Final line search alpha, max atom move = 1 2.23423e-05 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53804 | 0.53804 | 0.53804 | 0.0 | 85.84 Neigh | 0.018726 | 0.018726 | 0.018726 | 0.0 | 2.99 Comm | 0.017553 | 0.017553 | 0.017553 | 0.0 | 2.80 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00063229 | 0.00063229 | 0.00063229 | 0.0 | 0.10 Other | | 0.0517 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 1059816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059816 -410.51835 -410.51835 -15.609035 -281.73354 276.81228 -41.905842 -410.51835 0 1059900 -410.51843 -410.51843 -0.51556581 -0.33917689 -0.35410717 -0.85341338 -410.51843 0 1060000 -410.51843 -410.51843 0.035830735 0.20567054 -0.10986897 0.011690633 -410.51843 0 1060100 -410.51843 -410.51843 -0.032689043 -0.10919693 -0.011791718 0.022921515 -410.51843 0 1060200 -410.51843 -410.51843 -0.087191686 -0.12843099 0.018715429 -0.15185949 -410.51843 0 1060300 -410.51843 -410.51843 1.3441982e-06 -0.00050881605 -0.00027271466 0.0007855633 -410.51843 0 1060400 -410.51843 -410.51843 7.7020396e-08 -1.6971502e-06 4.9071955e-07 1.4374919e-06 -410.51843 0 1060500 -410.51843 -410.51843 -5.0530314e-07 -5.0671287e-07 -5.5451447e-07 -4.5468209e-07 -410.51843 0 1060591 -410.51843 -410.51843 -2.6456423e-09 -1.7639599e-09 -3.3071996e-09 -2.8657675e-09 -410.51843 0 Loop time of 0.665274 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 = -410.51834814 -410.518434709 -410.518434709 Force two-norm initial, final = 0.340372 4.64615e-12 Force max component initial, final = 0.240958 2.82783e-12 Final line search alpha, max atom move = 1 2.82783e-12 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58779 | 0.58779 | 0.58779 | 0.0 | 88.35 Neigh | 0.0046833 | 0.0046833 | 0.0046833 | 0.0 | 0.70 Comm | 0.017738 | 0.017738 | 0.017738 | 0.0 | 2.67 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00062537 | 0.00062537 | 0.00062537 | 0.0 | 0.09 Other | | 0.05432 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 1060591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060591 -410.50134 -410.50134 48.413703 -332.85971 298.56305 179.53777 -410.50134 0 1060600 -410.50154 -410.50154 40.484965 23.422493 75.547011 22.485391 -410.50154 0 1060700 -410.50159 -410.50159 -2.5721725 0.48340659 -2.177002 -6.022922 -410.50159 0 1060800 -410.50159 -410.50159 -0.24563967 -0.89546802 -0.31064681 0.46919582 -410.50159 0 1060900 -410.50159 -410.50159 0.12219714 0.28455056 -0.16922424 0.25126509 -410.50159 0 1061000 -410.50159 -410.50159 0.0021878718 0.0038115216 -0.0036817245 0.0064338183 -410.50159 0 1061100 -410.50159 -410.50159 3.7681647e-06 -6.6507686e-06 2.9743498e-05 -1.1788235e-05 -410.50159 0 1061200 -410.50159 -410.50159 -4.2690916e-07 -1.3605933e-06 2.5405935e-08 5.4459839e-08 -410.50159 0 1061254 -410.50159 -410.50159 -8.6383315e-07 -1.1123598e-06 -9.0930687e-07 -5.6983274e-07 -410.50159 0 Loop time of 0.607309 on 1 procs for 663 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 = -410.501336732 -410.501594348 -410.501594348 Force two-norm initial, final = 0.415581 1.32464e-09 Force max component initial, final = 0.284681 9.51671e-10 Final line search alpha, max atom move = 1 9.51671e-10 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53315 | 0.53315 | 0.53315 | 0.0 | 87.79 Neigh | 0.0061769 | 0.0061769 | 0.0061769 | 0.0 | 1.02 Comm | 0.016373 | 0.016373 | 0.016373 | 0.0 | 2.70 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.02 Modify | 0.0005877 | 0.0005877 | 0.0005877 | 0.0 | 0.10 Other | | 0.0509 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1061254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061254 -410.46791 -410.46791 90.266817 -359.08889 296.30485 333.58449 -410.46791 0 1061300 -410.46858 -410.46858 -1.8397281 -14.647004 8.8099534 0.31786641 -410.46858 0 1061400 -410.46861 -410.46861 1.2893127 1.8224188 0.75980899 1.2857103 -410.46861 0 1061500 -410.46861 -410.46861 0.14461557 0.064258583 0.24276576 0.12682235 -410.46861 0 1061600 -410.46861 -410.46861 0.01511879 0.036915102 -0.026319183 0.034760452 -410.46861 0 1061700 -410.46861 -410.46861 8.5486085e-06 7.7136506e-06 7.2679325e-06 1.0664242e-05 -410.46861 0 1061800 -410.46861 -410.46861 -1.4873134e-09 -1.0550902e-08 1.3777541e-08 -7.6885794e-09 -410.46861 0 1061880 -410.46861 -410.46861 -4.1452993e-10 2.7179905e-09 -2.9544556e-09 -1.0071246e-09 -410.46861 0 Loop time of 0.590201 on 1 procs for 626 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.467911944 -410.468612923 -410.468612923 Force two-norm initial, final = 0.499612 4.63718e-12 Force max component initial, final = 0.307125 2.52655e-12 Final line search alpha, max atom move = 1 2.52655e-12 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51139 | 0.51139 | 0.51139 | 0.0 | 86.65 Neigh | 0.012834 | 0.012834 | 0.012834 | 0.0 | 2.17 Comm | 0.016278 | 0.016278 | 0.016278 | 0.0 | 2.76 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.03 Modify | 0.00054741 | 0.00054741 | 0.00054741 | 0.0 | 0.09 Other | | 0.04899 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 1061880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061880 -410.42514 -410.42514 82.52639 -363.10649 258.08231 352.60336 -410.42514 0 1061900 -410.42598 -410.42598 -19.010133 -128.98827 -25.800384 97.75826 -410.42598 0 1062000 -410.42606 -410.42606 1.6978745 0.40857896 3.075077 1.6099675 -410.42606 0 1062100 -410.42606 -410.42606 0.51460479 0.55733105 1.6161185 -0.62963519 -410.42606 0 1062200 -410.42606 -410.42606 -0.17428938 0.1202881 -0.12231188 -0.52084435 -410.42606 0 1062300 -410.42606 -410.42606 -0.28877673 -0.55428067 -0.51995619 0.20790665 -410.42606 0 1062400 -410.42606 -410.42606 -0.019976123 0.012050638 -0.071420333 -0.00055867511 -410.42606 0 1062500 -410.42606 -410.42606 -0.066660411 -0.08143358 -0.066962185 -0.051585467 -410.42606 0 1062600 -410.42606 -410.42606 -0.014236321 -0.018665947 -0.01318402 -0.010858997 -410.42606 0 1062700 -410.42606 -410.42606 -1.6854665e-06 -1.0259742e-06 -2.2472788e-06 -1.7831464e-06 -410.42606 0 1062800 -410.42606 -410.42606 -1.0685796e-08 -2.4360244e-08 6.7577158e-10 -8.3729153e-09 -410.42606 0 1062848 -410.42606 -410.42606 -4.6279404e-10 1.3036967e-09 7.2053154e-10 -3.4126104e-09 -410.42606 0 Loop time of 0.894061 on 1 procs for 968 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.425142526 -410.426062407 -410.426062407 Force two-norm initial, final = 0.500511 4.43582e-12 Force max component initial, final = 0.310585 2.91866e-12 Final line search alpha, max atom move = 1 2.91866e-12 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78282 | 0.78282 | 0.78282 | 0.0 | 87.56 Neigh | 0.011651 | 0.011651 | 0.011651 | 0.0 | 1.30 Comm | 0.024123 | 0.024123 | 0.024123 | 0.0 | 2.70 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.02 Modify | 0.00087762 | 0.00087762 | 0.00087762 | 0.0 | 0.10 Other | | 0.07439 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 Neighbor list builds = 29 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 : 1062848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062848 -410.37919 -410.37919 96.810397 -333.8766 230.8746 393.43319 -410.37919 0 1062900 -410.38021 -410.38021 -5.8702807 0.44041224 2.0284901 -20.079744 -410.38021 0 1063000 -410.38023 -410.38023 4.6673333 2.1867468 4.8551791 6.9600739 -410.38023 0 1063100 -410.38023 -410.38023 0.024961203 0.33677621 -0.15186099 -0.11003161 -410.38023 0 1063200 -410.38023 -410.38023 -0.0071952163 0.0099936617 0.030048429 -0.06162774 -410.38023 0 1063207 -410.38023 -410.38023 0.0022194867 0.037291802 -0.037589891 0.0069565491 -410.38023 0 Loop time of 0.364151 on 1 procs for 359 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.379185778 -410.380234797 -410.380234797 Force two-norm initial, final = 0.50076 5.31502e-05 Force max component initial, final = 0.336553 3.21534e-05 Final line search alpha, max atom move = 1 3.21534e-05 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30947 | 0.30947 | 0.30947 | 0.0 | 84.98 Neigh | 0.017001 | 0.017001 | 0.017001 | 0.0 | 4.67 Comm | 0.0098982 | 0.0098982 | 0.0098982 | 0.0 | 2.72 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.09 Other | | 0.0274 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1063207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063207 -410.33529 -410.33529 101.316 -284.55766 197.24705 391.25859 -410.33529 0 1063300 -410.33623 -410.33623 -2.3256407 -0.83918952 -4.1346735 -2.0030592 -410.33623 0 1063400 -410.33624 -410.33624 0.24477905 -0.036732592 -0.66168439 1.4327541 -410.33624 0 1063500 -410.33624 -410.33624 0.048375906 0.069824749 0.050228745 0.025074226 -410.33624 0 1063600 -410.33624 -410.33624 0.0075948839 -1.7677209e-05 0.021330145 0.0014721836 -410.33624 0 1063700 -410.33624 -410.33624 7.8292693e-05 -0.00024497731 0.00016787302 0.00031198237 -410.33624 0 1063768 -410.33624 -410.33624 2.1347392e-05 3.4832292e-05 9.0069115e-05 -6.0859231e-05 -410.33624 0 Loop time of 0.547063 on 1 procs for 561 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 = -410.335289045 -410.336241465 -410.336241465 Force two-norm initial, final = 0.464152 2.43122e-07 Force max component initial, final = 0.334723 7.70528e-08 Final line search alpha, max atom move = 1 7.70528e-08 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47019 | 0.47019 | 0.47019 | 0.0 | 85.95 Neigh | 0.015985 | 0.015985 | 0.015985 | 0.0 | 2.92 Comm | 0.015087 | 0.015087 | 0.015087 | 0.0 | 2.76 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00053501 | 0.00053501 | 0.00053501 | 0.0 | 0.10 Other | | 0.04517 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 1063768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063768 -410.29733 -410.29733 135.56336 -177.6187 177.64003 406.66876 -410.29733 0 1063800 -410.29811 -410.29811 -143.61529 -110.08444 -167.07047 -153.69097 -410.29811 0 1063900 -410.29816 -410.29816 -0.62788071 -0.66241658 -0.54863548 -0.67259007 -410.29816 0 1064000 -410.29816 -410.29816 -0.36469869 0.89092522 -1.1926086 -0.79241267 -410.29816 0 1064100 -410.29816 -410.29816 -0.020759028 0.00324614 -0.031567872 -0.033955351 -410.29816 0 1064200 -410.29816 -410.29816 6.8571771e-07 3.388932e-06 -3.0578776e-06 1.7260987e-06 -410.29816 0 1064300 -410.29816 -410.29816 -7.0148534e-09 -2.293615e-08 7.8902748e-09 -5.9986849e-09 -410.29816 0 1064310 -410.29816 -410.29816 -4.7820899e-09 -4.0326502e-09 -5.3855843e-09 -4.9280351e-09 -410.29816 0 Loop time of 0.540173 on 1 procs for 542 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 = -410.297330551 -410.298160843 -410.298160843 Force two-norm initial, final = 0.424536 9.70273e-12 Force max component initial, final = 0.347939 4.608e-12 Final line search alpha, max atom move = 1 4.608e-12 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45915 | 0.45915 | 0.45915 | 0.0 | 85.00 Neigh | 0.018998 | 0.018998 | 0.018998 | 0.0 | 3.52 Comm | 0.015295 | 0.015295 | 0.015295 | 0.0 | 2.83 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.02 Modify | 0.00049949 | 0.00049949 | 0.00049949 | 0.0 | 0.09 Other | | 0.04611 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 46 Dangerous builds = 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 : 1064310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064310 -410.2691 -410.2691 111.25521 -121.08796 132.96018 321.89342 -410.2691 0 1064400 -410.2696 -410.2696 -0.78258481 -5.6427144 0.38104705 2.9139129 -410.2696 0 1064500 -410.2696 -410.2696 -0.066992062 0.34860615 0.0016953762 -0.55127772 -410.2696 0 1064600 -410.2696 -410.2696 -0.0032302665 -0.0029521439 -0.0059408859 -0.00079776963 -410.2696 0 1064700 -410.2696 -410.2696 -0.00010029926 0.00041625789 0.00018013299 -0.00089728866 -410.2696 0 1064800 -410.2696 -410.2696 -7.1002543e-10 6.1731952e-09 -2.5446488e-09 -5.7586226e-09 -410.2696 0 1064900 -410.2696 -410.2696 -3.3084937e-09 -4.6255006e-09 -1.134166e-09 -4.1658144e-09 -410.2696 0 1064911 -410.2696 -410.2696 -1.3050401e-10 1.482997e-09 -1.2821256e-09 -5.923835e-10 -410.2696 0 Loop time of 0.582517 on 1 procs for 601 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.269103232 -410.26960436 -410.26960436 Force two-norm initial, final = 0.327438 2.91799e-12 Force max component initial, final = 0.275437 1.26921e-12 Final line search alpha, max atom move = 1 1.26921e-12 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50451 | 0.50451 | 0.50451 | 0.0 | 86.61 Neigh | 0.01172 | 0.01172 | 0.01172 | 0.0 | 2.01 Comm | 0.016311 | 0.016311 | 0.016311 | 0.0 | 2.80 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.02 Modify | 0.00054741 | 0.00054741 | 0.00054741 | 0.0 | 0.09 Other | | 0.04933 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 30 Dangerous builds = 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 : 1064911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064911 -410.25131 -410.25131 79.731228 -44.982599 77.091871 207.08441 -410.25131 0 1065000 -410.25151 -410.25151 1.9694373 3.8703909 0.64298936 1.3949317 -410.25151 0 1065100 -410.25151 -410.25151 3.3188949 2.316255 5.8523702 1.7880593 -410.25151 0 1065200 -410.25151 -410.25151 0.4902932 0.59700637 0.62542773 0.24844551 -410.25151 0 1065300 -410.25151 -410.25151 0.31171788 0.42866062 0.10885354 0.39763949 -410.25151 0 1065347 -410.25151 -410.25151 -0.063658309 -0.048602922 -0.06548192 -0.076890086 -410.25151 0 Loop time of 0.431578 on 1 procs for 436 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 = -410.25130907 -410.251509266 -410.251509266 Force two-norm initial, final = 0.200721 0.000115094 Force max component initial, final = 0.177214 6.57977e-05 Final line search alpha, max atom move = 1 6.57977e-05 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37244 | 0.37244 | 0.37244 | 0.0 | 86.30 Neigh | 0.0088987 | 0.0088987 | 0.0088987 | 0.0 | 2.06 Comm | 0.012105 | 0.012105 | 0.012105 | 0.0 | 2.80 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.10 Other | | 0.03763 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1065347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065347 -410.24529 -410.24529 43.471342 21.442613 26.186676 82.784736 -410.24529 0 1065400 -410.24533 -410.24533 0.60802462 0.19849959 -0.19605971 1.821634 -410.24533 0 1065500 -410.24533 -410.24533 0.58890715 0.50581723 -0.084110641 1.3450149 -410.24533 0 1065600 -410.24533 -410.24533 0.4113285 0.069447535 1.1217165 0.042821444 -410.24533 0 1065700 -410.24533 -410.24533 0.14745659 -0.43258455 1.7345599 -0.85960558 -410.24533 0 1065800 -410.24533 -410.24533 0.00037946256 0.11490401 0.0071343321 -0.12089996 -410.24533 0 1065900 -410.24533 -410.24533 -3.1437552e-05 -2.6536813e-06 2.8859572e-05 -0.00012051855 -410.24533 0 1066000 -410.24533 -410.24533 -1.5113406e-06 -1.3933718e-06 -1.2137242e-06 -1.9269259e-06 -410.24533 0 1066100 -410.24533 -410.24533 5.0132465e-08 -9.3600494e-08 1.7086938e-07 7.3128515e-08 -410.24533 0 1066200 -410.24533 -410.24533 2.0777737e-09 -1.2082521e-08 2.738148e-08 -9.0656384e-09 -410.24533 0 1066292 -410.24533 -410.24533 -1.0137399e-08 1.3394281e-08 -1.8686458e-08 -2.5120022e-08 -410.24533 0 Loop time of 0.921916 on 1 procs for 945 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.245286658 -410.245328016 -410.245328016 Force two-norm initial, final = 0.0804487 2.9368e-11 Force max component initial, final = 0.0708483 2.14981e-11 Final line search alpha, max atom move = 1 2.14981e-11 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8096 | 0.8096 | 0.8096 | 0.0 | 87.82 Neigh | 0.005769 | 0.005769 | 0.005769 | 0.0 | 0.63 Comm | 0.02531 | 0.02531 | 0.02531 | 0.0 | 2.75 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00086522 | 0.00086522 | 0.00086522 | 0.0 | 0.09 Other | | 0.08021 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 14 Dangerous builds = 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 : 1066292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066292 -410.25035 -410.25035 -34.541788 -6.2001381 -28.165945 -69.259281 -410.25035 0 1066300 -410.25038 -410.25038 0.52927463 12.455974 -6.5663569 -4.3017929 -410.25038 0 1066400 -410.25039 -410.25039 2.2071207 2.4397669 1.1780788 3.0035165 -410.25039 0 1066500 -410.25039 -410.25039 0.77165018 0.018995952 0.24161527 2.0543393 -410.25039 0 1066600 -410.25039 -410.25039 1.4028757 1.3392343 1.1600691 1.7093238 -410.25039 0 1066700 -410.25039 -410.25039 0.093828457 0.1332712 0.12335208 0.024862099 -410.25039 0 1066800 -410.25039 -410.25039 0.036462502 0.10119714 -0.043905881 0.052096243 -410.25039 0 1066900 -410.25039 -410.25039 -7.8896521e-05 0.00012741864 -0.00018183271 -0.00018227549 -410.25039 0 1067000 -410.25039 -410.25039 3.403665e-05 0.00022169929 -2.0220037e-05 -9.9369301e-05 -410.25039 0 1067100 -410.25039 -410.25039 2.1173356e-08 -2.2765362e-09 7.9443643e-08 -1.3647039e-08 -410.25039 0 1067200 -410.25039 -410.25039 -2.3260492e-09 -2.1498118e-09 -2.2474532e-09 -2.5808825e-09 -410.25039 0 1067214 -410.25039 -410.25039 1.3196831e-09 8.6020971e-10 2.5972523e-09 5.0158714e-10 -410.25039 0 Loop time of 0.870014 on 1 procs for 922 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 = -410.250351385 -410.250391926 -410.250391926 Force two-norm initial, final = 0.0691708 2.67331e-12 Force max component initial, final = 0.0592751 2.22278e-12 Final line search alpha, max atom move = 1 2.22278e-12 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76393 | 0.76393 | 0.76393 | 0.0 | 87.81 Neigh | 0.0075371 | 0.0075371 | 0.0075371 | 0.0 | 0.87 Comm | 0.023659 | 0.023659 | 0.023659 | 0.0 | 2.72 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.02 Modify | 0.00087714 | 0.00087714 | 0.00087714 | 0.0 | 0.10 Other | | 0.07385 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1067214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067214 -410.26705 -410.26705 -74.008992 50.828981 -78.167189 -194.68877 -410.26705 0 1067300 -410.26726 -410.26726 -2.8852966 -0.29650102 -6.3407702 -2.0186184 -410.26726 0 1067400 -410.26726 -410.26726 -1.0000023 -0.47935867 -2.4345263 -0.086121806 -410.26726 0 1067500 -410.26726 -410.26726 0.15645729 0.10481353 -0.061171 0.42572935 -410.26726 0 1067600 -410.26726 -410.26726 0.0020609906 0.010095983 0.01005088 -0.013963891 -410.26726 0 1067700 -410.26726 -410.26726 0.0034863233 0.0035030351 0.0032077345 0.0037482001 -410.26726 0 1067800 -410.26726 -410.26726 3.0519183e-05 2.3589409e-05 4.1299009e-05 2.6669131e-05 -410.26726 0 1067900 -410.26726 -410.26726 4.6646232e-08 2.6530071e-07 3.4203324e-07 -4.6739525e-07 -410.26726 0 1068000 -410.26726 -410.26726 3.3048808e-09 -2.3975917e-09 -5.2316997e-09 1.7543934e-08 -410.26726 0 1068058 -410.26726 -410.26726 -2.1465986e-08 -9.1683283e-09 -2.8486463e-08 -2.6743165e-08 -410.26726 0 Loop time of 0.803107 on 1 procs for 844 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 = -410.267054934 -410.267258005 -410.267258005 Force two-norm initial, final = 0.19316 3.52312e-11 Force max component initial, final = 0.166618 2.43782e-11 Final line search alpha, max atom move = 1 2.43782e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69873 | 0.69873 | 0.69873 | 0.0 | 87.00 Neigh | 0.011086 | 0.011086 | 0.011086 | 0.0 | 1.38 Comm | 0.022415 | 0.022415 | 0.022415 | 0.0 | 2.79 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00078464 | 0.00078464 | 0.00078464 | 0.0 | 0.10 Other | | 0.06996 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 1068058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068058 -410.29386 -410.29386 -105.26358 118.98647 -132.58007 -302.19715 -410.29386 0 1068100 -410.29433 -410.29433 -2.1403914 -5.5404416 5.2412391 -6.1219717 -410.29433 0 1068200 -410.29435 -410.29435 0.90899573 0.91852469 1.1025775 0.705885 -410.29435 0 1068300 -410.29435 -410.29435 2.7588205 3.0810138 3.6756244 1.5198232 -410.29435 0 1068400 -410.29435 -410.29435 -0.1839338 -1.0649284 0.43842797 0.074699063 -410.29435 0 1068500 -410.29435 -410.29435 0.011595445 0.016436378 0.012122046 0.0062279109 -410.29435 0 1068541 -410.29435 -410.29435 0.00068904707 -0.00053515087 -0.00031164307 0.0029139352 -410.29435 0 Loop time of 0.44958 on 1 procs for 483 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.293855435 -410.294346662 -410.294346662 Force two-norm initial, final = 0.312525 2.75519e-06 Force max component initial, final = 0.25861 2.49376e-06 Final line search alpha, max atom move = 1 2.49376e-06 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38414 | 0.38414 | 0.38414 | 0.0 | 85.44 Neigh | 0.015033 | 0.015033 | 0.015033 | 0.0 | 3.34 Comm | 0.012715 | 0.012715 | 0.012715 | 0.0 | 2.83 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00041032 | 0.00041032 | 0.00041032 | 0.0 | 0.09 Other | | 0.03719 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 Neighbor list builds = 38 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1068541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068541 -410.32978 -410.32978 -126.56814 182.66619 -175.86211 -386.50849 -410.32978 0 1068600 -410.33056 -410.33056 5.4356009 -21.485107 21.337525 16.454385 -410.33056 0 1068700 -410.33058 -410.33058 -0.42248956 -0.88389134 -0.41982817 0.036250841 -410.33058 0 1068800 -410.33058 -410.33058 0.0059787348 0.0063151879 0.0060199818 0.0056010347 -410.33058 0 1068900 -410.33058 -410.33058 -1.3587426e-05 2.8193062e-05 0.0005878644 -0.00065681974 -410.33058 0 1069000 -410.33058 -410.33058 -2.2407463e-08 -2.8942811e-08 -1.0786786e-08 -2.7492793e-08 -410.33058 0 1069085 -410.33058 -410.33058 4.0878529e-09 2.8830856e-09 4.9855713e-09 4.3949016e-09 -410.33058 0 Loop time of 0.52005 on 1 procs for 544 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.329776241 -410.330577386 -410.330577386 Force two-norm initial, final = 0.410733 6.7878e-12 Force max component initial, final = 0.330731 4.26598e-12 Final line search alpha, max atom move = 1 4.26598e-12 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44612 | 0.44612 | 0.44612 | 0.0 | 85.78 Neigh | 0.015471 | 0.015471 | 0.015471 | 0.0 | 2.97 Comm | 0.014584 | 0.014584 | 0.014584 | 0.0 | 2.80 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 0.09 Other | | 0.04331 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1069085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069085 -410.3709 -410.3709 -127.20417 270.03223 -212.88586 -438.75888 -410.3709 0 1069100 -410.3718 -410.3718 -32.43927 67.963184 -88.750904 -76.530091 -410.3718 0 1069200 -410.37193 -410.37193 -2.4063634 -0.54693646 -3.9434682 -2.7286856 -410.37193 0 1069300 -410.37193 -410.37193 -2.0578665 -3.4809631 -0.51850101 -2.1741354 -410.37193 0 1069400 -410.37193 -410.37193 -1.5986661 -2.2077296 -0.70164694 -1.8866217 -410.37193 0 1069500 -410.37193 -410.37193 0.12234943 0.054538593 -0.54027552 0.85278523 -410.37193 0 1069600 -410.37193 -410.37193 -0.0002106855 -0.030586449 0.044972359 -0.015017966 -410.37193 0 1069700 -410.37193 -410.37193 6.1950833e-05 -0.00020444712 0.00020496116 0.00018533846 -410.37193 0 1069800 -410.37193 -410.37193 -3.4371436e-06 -2.0569455e-06 -3.5379035e-06 -4.7165819e-06 -410.37193 0 1069900 -410.37193 -410.37193 -1.5644024e-07 -1.3396211e-07 -1.1436457e-07 -2.2099403e-07 -410.37193 0 1070000 -410.37193 -410.37193 5.3626338e-10 -2.8201408e-10 7.8805374e-10 1.1027505e-09 -410.37193 0 1070019 -410.37193 -410.37193 -5.441843e-10 -1.858371e-09 5.3993489e-10 -3.141168e-10 -410.37193 0 Loop time of 0.918514 on 1 procs for 934 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 = -410.370901057 -410.371932933 -410.371932933 Force two-norm initial, final = 0.492927 2.27529e-12 Force max component initial, final = 0.375401 1.58949e-12 Final line search alpha, max atom move = 1 1.58949e-12 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79007 | 0.79007 | 0.79007 | 0.0 | 86.02 Neigh | 0.022973 | 0.022973 | 0.022973 | 0.0 | 2.50 Comm | 0.02551 | 0.02551 | 0.02551 | 0.0 | 2.78 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.03 Modify | 0.00087476 | 0.00087476 | 0.00087476 | 0.0 | 0.10 Other | | 0.07884 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1070019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070019 -410.4137 -410.4137 -127.71141 302.93084 -239.28355 -446.78152 -410.4137 0 1070100 -410.41484 -410.41484 -1.9345374 -3.14561 2.5218642 -5.1798662 -410.41484 0 1070200 -410.41486 -410.41486 -1.3438815 -2.1181376 0.03091824 -1.9444251 -410.41486 0 1070300 -410.41486 -410.41486 -0.16587734 0.015946172 -0.3468206 -0.1667576 -410.41486 0 1070400 -410.41486 -410.41486 0.057203159 0.05043323 0.0086037319 0.11257252 -410.41486 0 1070500 -410.41486 -410.41486 0.11364103 0.1794273 0.13571965 0.025776126 -410.41486 0 1070600 -410.41486 -410.41486 0.001327016 0.0037981502 0.0054811932 -0.0052982955 -410.41486 0 1070700 -410.41486 -410.41486 1.7273367e-05 0.0001233591 3.6253092e-05 -0.00010779209 -410.41486 0 1070800 -410.41486 -410.41486 2.4385361e-09 5.8016347e-09 -2.7132467e-09 4.2272203e-09 -410.41486 0 1070900 -410.41486 -410.41486 -4.9191635e-09 -3.6848285e-09 -3.8922486e-09 -7.1804133e-09 -410.41486 0 1070946 -410.41486 -410.41486 -5.0311661e-09 -4.0299581e-09 -5.9631685e-09 -5.1003717e-09 -410.41486 0 Loop time of 0.899336 on 1 procs for 927 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 = -410.413702607 -410.414855533 -410.414855533 Force two-norm initial, final = 0.521179 9.27611e-12 Force max component initial, final = 0.382225 5.1017e-12 Final line search alpha, max atom move = 1 5.1017e-12 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77321 | 0.77321 | 0.77321 | 0.0 | 85.98 Neigh | 0.0235 | 0.0235 | 0.0235 | 0.0 | 2.61 Comm | 0.025151 | 0.025151 | 0.025151 | 0.0 | 2.80 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00085187 | 0.00085187 | 0.00085187 | 0.0 | 0.09 Other | | 0.07644 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1070946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070946 -410.4542 -410.4542 -117.44305 330.01275 -265.27744 -417.06446 -410.4542 0 1071000 -410.45521 -410.45521 -3.4788044 -9.326572 -0.83906661 -0.27077443 -410.45521 0 1071100 -410.45526 -410.45526 0.44149917 -5.2076139 2.0773664 4.454745 -410.45526 0 1071200 -410.45526 -410.45526 1.1798687 0.32990193 0.95746591 2.2522382 -410.45526 0 1071300 -410.45526 -410.45526 -0.22507627 -0.22190191 -0.20333755 -0.24998933 -410.45526 0 1071400 -410.45526 -410.45526 0.00084277303 0.0012088428 0.00079048425 0.00052899207 -410.45526 0 1071438 -410.45526 -410.45526 -0.00019082515 -8.5588116e-05 -0.00043909625 -4.7791094e-05 -410.45526 0 Loop time of 0.491467 on 1 procs for 492 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 = -410.454196634 -410.455260818 -410.455260818 Force two-norm initial, final = 0.521984 1.00586e-06 Force max component initial, final = 0.356761 3.75631e-07 Final line search alpha, max atom move = 1 3.75631e-07 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40695 | 0.40695 | 0.40695 | 0.0 | 82.80 Neigh | 0.02822 | 0.02822 | 0.02822 | 0.0 | 5.74 Comm | 0.014613 | 0.014613 | 0.014613 | 0.0 | 2.97 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00049376 | 0.00049376 | 0.00049376 | 0.0 | 0.10 Other | | 0.0411 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1071438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071438 -410.48608 -410.48608 -52.410423 362.00546 -278.29249 -240.94424 -410.48608 0 1071500 -410.48658 -410.48658 1.1390022 0.41769632 0.80021173 2.1990987 -410.48658 0 1071600 -410.48658 -410.48658 -0.55473026 0.0060013391 -3.1798011 1.509609 -410.48658 0 1071700 -410.48658 -410.48658 -0.37433113 0.51858763 -0.080997318 -1.5605837 -410.48658 0 1071800 -410.48658 -410.48658 0.15146859 0.1523624 0.078291006 0.22375237 -410.48658 0 1071900 -410.48658 -410.48658 -0.013106495 -0.017663602 -0.018849217 -0.002806667 -410.48658 0 1072000 -410.48658 -410.48658 -0.00010854439 0.002175304 -0.0025574339 5.6496694e-05 -410.48658 0 1072100 -410.48658 -410.48658 -0.00072610275 -0.00058883806 -0.0010129188 -0.00057655144 -410.48658 0 1072200 -410.48658 -410.48658 1.6053835e-08 5.1643366e-06 -3.8543177e-06 -1.2618575e-06 -410.48658 0 1072285 -410.48658 -410.48658 -8.4975925e-10 2.1164399e-09 6.1048387e-09 -1.0770556e-08 -410.48658 0 Loop time of 0.796511 on 1 procs for 847 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 = -410.486075954 -410.486582195 -410.486582195 Force two-norm initial, final = 0.449886 1.3698e-11 Force max component initial, final = 0.309627 9.21299e-12 Final line search alpha, max atom move = 1 9.21299e-12 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69075 | 0.69075 | 0.69075 | 0.0 | 86.72 Neigh | 0.014897 | 0.014897 | 0.014897 | 0.0 | 1.87 Comm | 0.021988 | 0.021988 | 0.021988 | 0.0 | 2.76 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00076127 | 0.00076127 | 0.00076127 | 0.0 | 0.10 Other | | 0.06796 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 36 Dangerous builds = 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 : 1072285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072285 -410.50119 -410.50119 -81.396954 296.9213 -299.53812 -241.57405 -410.50119 0 1072300 -410.50144 -410.50144 -7.7937587 -4.1480096 -7.5133181 -11.719948 -410.50144 0 1072400 -410.50149 -410.50149 -0.44694407 -0.62267931 -0.51513435 -0.20301854 -410.50149 0 1072500 -410.50149 -410.50149 0.027538158 0.025891614 -0.37042448 0.42714734 -410.50149 0 1072600 -410.50149 -410.50149 0.00076008429 0.0036781154 0.00044658886 -0.0018444514 -410.50149 0 1072700 -410.50149 -410.50149 0.00099472238 0.0087183993 -0.0074881524 0.0017539202 -410.50149 0 1072800 -410.50149 -410.50149 1.7757754e-06 1.6350028e-06 1.8590506e-06 1.8332729e-06 -410.50149 0 1072900 -410.50149 -410.50149 -7.418537e-09 -4.1214445e-09 -1.7560614e-08 -5.7355205e-10 -410.50149 0 1072920 -410.50149 -410.50149 -3.2453156e-09 -1.2424753e-10 -2.1451939e-09 -7.4665052e-09 -410.50149 0 Loop time of 0.618919 on 1 procs for 635 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.50119226 -410.501486354 -410.501486354 Force two-norm initial, final = 0.418833 7.61212e-12 Force max component initial, final = 0.256187 6.38631e-12 Final line search alpha, max atom move = 1 6.38631e-12 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53115 | 0.53115 | 0.53115 | 0.0 | 85.82 Neigh | 0.015737 | 0.015737 | 0.015737 | 0.0 | 2.54 Comm | 0.017484 | 0.017484 | 0.017484 | 0.0 | 2.82 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.02 Modify | 0.00059748 | 0.00059748 | 0.00059748 | 0.0 | 0.10 Other | | 0.05381 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 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 : 1072920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072920 -410.49484 -410.49484 15.622262 274.27677 -280.52852 53.11853 -410.49484 0 1073000 -410.49501 -410.49501 2.5840593 8.6204129 -3.8427297 2.9744945 -410.49501 0 1073100 -410.49502 -410.49502 -0.54518088 -5.6174574 -0.097274037 4.0791888 -410.49502 0 1073200 -410.49502 -410.49502 -1.6119074 -1.5042237 -2.0987459 -1.2327526 -410.49502 0 1073300 -410.49502 -410.49502 -0.2129322 -0.15717763 -0.18337183 -0.29824714 -410.49502 0 1073400 -410.49502 -410.49502 -0.00051547949 -0.0010044256 -0.00023413654 -0.0003078763 -410.49502 0 1073500 -410.49502 -410.49502 0.00010236449 8.5239501e-06 -7.5275679e-05 0.0003738452 -410.49502 0 1073544 -410.49502 -410.49502 5.350272e-07 2.2293583e-06 -5.4071582e-06 4.7828815e-06 -410.49502 0 Loop time of 0.592441 on 1 procs for 624 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 = -410.494836929 -410.495024359 -410.495024359 Force two-norm initial, final = 0.340347 1.24377e-08 Force max component initial, final = 0.239913 4.62548e-09 Final line search alpha, max atom move = 1 4.62548e-09 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51047 | 0.51047 | 0.51047 | 0.0 | 86.16 Neigh | 0.01399 | 0.01399 | 0.01399 | 0.0 | 2.36 Comm | 0.016568 | 0.016568 | 0.016568 | 0.0 | 2.80 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00055528 | 0.00055528 | 0.00055528 | 0.0 | 0.09 Other | | 0.05076 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 28 Dangerous builds = 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 : 1073544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073544 -410.46429 -410.46429 107.3095 214.8938 -242.88766 349.92236 -410.46429 0 1073600 -410.46495 -410.46495 -5.6882633 -8.6632707 -11.168596 2.7670763 -410.46495 0 1073700 -410.46497 -410.46497 0.017346075 -0.44931017 0.25241262 0.24893578 -410.46497 0 1073800 -410.46497 -410.46497 0.38787878 0.47780044 -0.042563052 0.72839897 -410.46497 0 1073900 -410.46497 -410.46497 -0.0077633892 0.032997915 -0.0055915177 -0.050696565 -410.46497 0 1074000 -410.46497 -410.46497 -0.015859046 -0.014613551 -0.013671814 -0.019291775 -410.46497 0 1074100 -410.46497 -410.46497 -0.017823 -0.02842158 -0.0052160623 -0.019831357 -410.46497 0 1074108 -410.46497 -410.46497 -0.0082666255 -0.0052331074 -0.01027879 -0.0092879792 -410.46497 0 Loop time of 0.529822 on 1 procs for 564 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.464287201 -410.464966491 -410.464966491 Force two-norm initial, final = 0.419528 1.32703e-05 Force max component initial, final = 0.299264 8.79348e-06 Final line search alpha, max atom move = 1 8.79348e-06 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45155 | 0.45155 | 0.45155 | 0.0 | 85.23 Neigh | 0.018403 | 0.018403 | 0.018403 | 0.0 | 3.47 Comm | 0.014979 | 0.014979 | 0.014979 | 0.0 | 2.83 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00052881 | 0.00052881 | 0.00052881 | 0.0 | 0.10 Other | | 0.04426 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 42 Dangerous builds = 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 : 1074108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074108 -410.4093 -410.4093 178.05243 124.00052 -197.12221 607.27897 -410.4093 0 1074200 -410.41113 -410.41113 -2.5124668 -2.9542441 -2.1818176 -2.4013386 -410.41113 0 1074300 -410.41114 -410.41114 0.45551689 2.0126735 -0.50719984 -0.138923 -410.41114 0 1074400 -410.41114 -410.41114 0.47910819 1.0104696 0.053586275 0.37326874 -410.41114 0 1074500 -410.41114 -410.41114 -1.6323682 -2.1784646 -1.325186 -1.393454 -410.41114 0 1074600 -410.41114 -410.41114 -0.027553726 -0.011251586 -0.014776518 -0.056633075 -410.41114 0 1074605 -410.41114 -410.41114 -0.004059583 -0.055106174 0.015075801 0.027851623 -410.41114 0 Loop time of 0.469148 on 1 procs for 497 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.409297538 -410.41113913 -410.41113913 Force two-norm initial, final = 0.58198 7.51746e-05 Force max component initial, final = 0.519413 4.71392e-05 Final line search alpha, max atom move = 1 4.71392e-05 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39621 | 0.39621 | 0.39621 | 0.0 | 84.45 Neigh | 0.019566 | 0.019566 | 0.019566 | 0.0 | 4.17 Comm | 0.013769 | 0.013769 | 0.013769 | 0.0 | 2.93 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.02 Modify | 0.00043583 | 0.00043583 | 0.00043583 | 0.0 | 0.09 Other | | 0.03908 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1074605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074605 -410.33283 -410.33283 231.64201 21.887483 -154.30463 827.34318 -410.33283 0 1074700 -410.33619 -410.33619 2.8139759 1.6165136 5.1751637 1.6502503 -410.33619 0 1074800 -410.3362 -410.3362 -1.4811496 -0.15489634 -3.6729837 -0.61556877 -410.3362 0 1074900 -410.3362 -410.3362 -1.0942659 -0.022887003 -1.8198075 -1.4401033 -410.3362 0 1075000 -410.3362 -410.3362 -0.02611268 -0.15963001 -0.0029373406 0.084229313 -410.3362 0 1075100 -410.3362 -410.3362 -0.0091017527 -0.026876153 -0.014843143 0.014414038 -410.3362 0 1075159 -410.3362 -410.3362 0.00057466469 0.00038971097 0.0010662171 0.00026806603 -410.3362 0 Loop time of 0.558836 on 1 procs for 554 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 = -410.33283381 -410.336204113 -410.336204113 Force two-norm initial, final = 0.757848 3.32903e-06 Force max component initial, final = 0.707733 9.12339e-07 Final line search alpha, max atom move = 1 9.12339e-07 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46299 | 0.46299 | 0.46299 | 0.0 | 82.85 Neigh | 0.031256 | 0.031256 | 0.031256 | 0.0 | 5.59 Comm | 0.016761 | 0.016761 | 0.016761 | 0.0 | 3.00 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00054216 | 0.00054216 | 0.00054216 | 0.0 | 0.10 Other | | 0.0472 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1075159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075159 -410.24221 -410.24221 320.5921 -3.3438652 -70.808701 1035.9289 -410.24221 0 1075200 -410.24714 -410.24714 34.082378 3.2789343 86.366321 12.601879 -410.24714 0 1075300 -410.24731 -410.24731 -0.091658458 -1.9968439 -0.52580031 2.2476688 -410.24731 0 1075400 -410.24731 -410.24731 0.77242255 -0.35326569 0.24243517 2.4280982 -410.24731 0 1075500 -410.24731 -410.24731 0.05445351 0.029962972 0.0056917218 0.12770584 -410.24731 0 1075600 -410.24731 -410.24731 -0.0018745994 -0.0031881711 -0.0037804442 0.0013448172 -410.24731 0 1075623 -410.24731 -410.24731 3.0242597e-06 3.2725477e-05 4.2600271e-05 -6.625297e-05 -410.24731 0 Loop time of 0.485181 on 1 procs for 464 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.242209678 -410.247312049 -410.247312049 Force two-norm initial, final = 0.934629 1.10562e-07 Force max component initial, final = 0.886329 5.66738e-08 Final line search alpha, max atom move = 1 5.66738e-08 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40332 | 0.40332 | 0.40332 | 0.0 | 83.13 Neigh | 0.026332 | 0.026332 | 0.026332 | 0.0 | 5.43 Comm | 0.014199 | 0.014199 | 0.014199 | 0.0 | 2.93 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.000489 | 0.000489 | 0.000489 | 0.0 | 0.10 Other | | 0.04076 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 1075623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075623 -410.14489 -410.14489 309.02463 -129.03734 -71.785887 1127.8971 -410.14489 0 1075700 -410.15065 -410.15065 13.543353 -10.635027 -18.385798 69.650884 -410.15065 0 1075800 -410.15069 -410.15069 0.79562869 -0.23704099 0.43624606 2.187681 -410.15069 0 1075900 -410.15069 -410.15069 -0.52551755 -0.5382135 -0.58767342 -0.45066574 -410.15069 0 1075958 -410.15069 -410.15069 -0.04122252 -0.017329869 -0.046921867 -0.059415823 -410.15069 0 Loop time of 0.333058 on 1 procs for 335 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.144891768 -410.150693071 -410.150693071 Force two-norm initial, final = 1.02197 6.70818e-05 Force max component initial, final = 0.965269 5.08368e-05 Final line search alpha, max atom move = 1 5.08368e-05 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26562 | 0.26562 | 0.26562 | 0.0 | 79.75 Neigh | 0.030676 | 0.030676 | 0.030676 | 0.0 | 9.21 Comm | 0.010425 | 0.010425 | 0.010425 | 0.0 | 3.13 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.02 Modify | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.09 Other | | 0.02598 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1075958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075958 -410.04603 -410.04603 322.9501 -171.59729 -36.961917 1177.4095 -410.04603 0 1076000 -410.05192 -410.05192 -126.50229 -36.181657 -186.25812 -157.0671 -410.05192 0 1076100 -410.05213 -410.05213 2.4433639 1.2210819 3.1352691 2.9737407 -410.05213 0 1076200 -410.05213 -410.05213 -0.14038127 -1.1002606 1.5457395 -0.86662277 -410.05213 0 1076300 -410.05213 -410.05213 0.11748101 -0.16334678 0.16178956 0.35400025 -410.05213 0 1076400 -410.05213 -410.05213 -0.059048505 -0.15884686 -0.085124211 0.066825557 -410.05213 0 1076500 -410.05213 -410.05213 -0.004670556 -0.0044561985 -0.0023573836 -0.0071980861 -410.05213 0 1076520 -410.05213 -410.05213 -0.00041776389 -0.0050802095 -0.013038397 0.016865315 -410.05213 0 Loop time of 0.561872 on 1 procs for 562 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 = -410.046026328 -410.052129994 -410.052129994 Force two-norm initial, final = 1.06802 2.14616e-05 Force max component initial, final = 1.00791 1.44342e-05 Final line search alpha, max atom move = 1 1.44342e-05 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4699 | 0.4699 | 0.4699 | 0.0 | 83.63 Neigh | 0.025736 | 0.025736 | 0.025736 | 0.0 | 4.58 Comm | 0.016315 | 0.016315 | 0.016315 | 0.0 | 2.90 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00053668 | 0.00053668 | 0.00053668 | 0.0 | 0.10 Other | | 0.04926 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 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 : 1076520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076520 -409.95131 -409.95131 359.61996 -179.74473 18.083922 1240.5207 -409.95131 0 1076600 -409.95763 -409.95763 -24.521424 0.75655314 -63.361298 -10.959527 -409.95763 0 1076700 -409.9578 -409.9578 -0.32338675 -0.27842771 -0.41612578 -0.27560676 -409.9578 0 1076800 -409.9578 -409.9578 -0.43489725 -0.33642278 -0.3384216 -0.62984738 -409.9578 0 1076900 -409.9578 -409.9578 0.26171787 0.27442529 0.30952641 0.20120191 -409.9578 0 1077000 -409.9578 -409.9578 0.26266748 0.22466279 0.13406896 0.42927067 -409.9578 0 1077100 -409.9578 -409.9578 0.076136361 0.12482468 0.15626366 -0.052679261 -409.9578 0 1077200 -409.9578 -409.9578 0.014015973 0.0090944181 0.02213855 0.01081495 -409.9578 0 1077300 -409.9578 -409.9578 0.00050264306 -0.002143612 0.0033047176 0.00034682359 -409.9578 0 1077400 -409.9578 -409.9578 1.498673e-06 2.1246143e-05 -1.4984926e-05 -1.7651978e-06 -409.9578 0 1077500 -409.9578 -409.9578 -3.3003111e-08 -3.0752812e-08 -4.0694295e-08 -2.7562227e-08 -409.9578 0 1077600 -409.9578 -409.9578 3.065091e-09 3.4986224e-09 6.7462074e-09 -1.0495568e-09 -409.9578 0 1077700 -409.9578 -409.9578 4.8085468e-09 7.785569e-09 4.5849012e-09 2.0551702e-09 -409.9578 0 1077761 -409.9578 -409.9578 -3.0297498e-10 2.8436215e-10 -4.1953076e-09 3.0020205e-09 -409.9578 0 Loop time of 1.15815 on 1 procs for 1241 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.951306643 -409.957800658 -409.957800658 Force two-norm initial, final = 1.11937 4.58679e-12 Force max component initial, final = 1.06225 3.59354e-12 Final line search alpha, max atom move = 1 3.59354e-12 Iterations, force evaluations = 1241 2482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98636 | 0.98636 | 0.98636 | 0.0 | 85.17 Neigh | 0.04173 | 0.04173 | 0.04173 | 0.0 | 3.60 Comm | 0.032863 | 0.032863 | 0.032863 | 0.0 | 2.84 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.02 Modify | 0.001065 | 0.001065 | 0.001065 | 0.0 | 0.09 Other | | 0.09589 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 102 Dangerous builds = 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 : 1077761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077761 -409.9815 -409.9815 -103.92555 -43.11842 80.79234 -349.45057 -409.9815 0 1077800 -409.98194 -409.98194 17.848422 7.0046022 30.014341 16.526323 -409.98194 0 1077900 -409.98197 -409.98197 1.8034802 2.2114143 1.0948271 2.1041992 -409.98197 0 1078000 -409.98197 -409.98197 0.033256649 0.052333799 0.034135659 0.013300489 -409.98197 0 1078100 -409.98197 -409.98197 0.0024565783 0.0056970166 0.0018721596 -0.00019944129 -409.98197 0 1078200 -409.98197 -409.98197 1.6625733e-05 1.6603315e-05 1.5994264e-05 1.7279621e-05 -409.98197 0 1078300 -409.98197 -409.98197 -1.1687388e-08 -1.5246853e-08 -1.0531044e-08 -9.2842661e-09 -409.98197 0 1078400 -409.98197 -409.98197 -3.7037404e-09 -5.256395e-09 8.3665764e-10 -6.6914839e-09 -409.98197 0 1078500 -409.98197 -409.98197 2.9282456e-09 5.111554e-09 1.5832565e-09 2.0899263e-09 -409.98197 0 1078542 -409.98197 -409.98197 2.4349735e-09 3.1127251e-09 2.4910688e-09 1.7011265e-09 -409.98197 0 Loop time of 0.732278 on 1 procs for 781 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.981498051 -409.981970546 -409.981970546 Force two-norm initial, final = 0.318996 6.40702e-12 Force max component initial, final = 0.299346 2.66616e-12 Final line search alpha, max atom move = 1 2.66616e-12 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63388 | 0.63388 | 0.63388 | 0.0 | 86.56 Neigh | 0.015546 | 0.015546 | 0.015546 | 0.0 | 2.12 Comm | 0.020782 | 0.020782 | 0.020782 | 0.0 | 2.84 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00070667 | 0.00070667 | 0.00070667 | 0.0 | 0.10 Other | | 0.06121 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 38 Dangerous builds = 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 : 1078542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078542 -409.89231 -409.89231 331.15342 -134.62126 36.807021 1091.2745 -409.89231 0 1078600 -409.89749 -409.89749 8.1200176 8.4948141 12.224494 3.6407452 -409.89749 0 1078700 -409.89768 -409.89768 0.51817128 2.5202334 -1.619666 0.65394642 -409.89768 0 1078800 -409.89769 -409.89769 -0.52603458 -0.60721462 0.43052695 -1.4014161 -409.89769 0 1078900 -409.89769 -409.89769 -0.080520543 -0.269286 -0.074445968 0.10217034 -409.89769 0 1079000 -409.89769 -409.89769 -0.27882357 -0.43070218 0.0373535 -0.44312203 -409.89769 0 1079100 -409.89769 -409.89769 -0.0011923763 -0.0066537213 0.0016962362 0.0013803561 -409.89769 0 1079200 -409.89769 -409.89769 -0.0013522353 -0.00025720804 3.2542296e-05 -0.0038320402 -409.89769 0 1079300 -409.89769 -409.89769 -6.771213e-05 -8.7946071e-05 -9.0982569e-05 -2.420775e-05 -409.89769 0 1079400 -409.89769 -409.89769 -7.2922909e-08 -7.7389815e-08 -3.0510349e-08 -1.1086856e-07 -409.89769 0 1079500 -409.89769 -409.89769 -3.8102463e-09 -5.8188842e-10 -1.9227115e-08 8.3782643e-09 -409.89769 0 1079530 -409.89769 -409.89769 -9.184569e-09 -1.3603878e-09 -2.500635e-09 -2.3692684e-08 -409.89769 0 Loop time of 0.893233 on 1 procs for 988 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.892308908 -409.897687118 -409.897687118 Force two-norm initial, final = 0.984977 2.06473e-11 Force max component initial, final = 0.934708 2.02907e-11 Final line search alpha, max atom move = 1 2.02907e-11 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76225 | 0.76225 | 0.76225 | 0.0 | 85.34 Neigh | 0.03369 | 0.03369 | 0.03369 | 0.0 | 3.77 Comm | 0.025019 | 0.025019 | 0.025019 | 0.0 | 2.80 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.02 Modify | 0.00087214 | 0.00087214 | 0.00087214 | 0.0 | 0.10 Other | | 0.07123 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 1079530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079530 -409.81985 -409.81985 249.48582 -195.60358 12.471195 931.58984 -409.81985 0 1079600 -409.82356 -409.82356 62.703353 33.076205 89.655272 65.378581 -409.82356 0 1079700 -409.8236 -409.8236 -0.3813223 1.6987444 -0.96139685 -1.8813145 -409.8236 0 1079800 -409.8236 -409.8236 0.089229313 0.69822671 0.40252859 -0.83306737 -409.8236 0 1079900 -409.8236 -409.8236 -0.00010740561 -0.00016623047 -0.00042308906 0.00026710271 -409.8236 0 1080000 -409.8236 -409.8236 -3.6296406e-07 -1.1961363e-06 -3.1808621e-08 1.3905272e-07 -409.8236 0 1080053 -409.8236 -409.8236 -6.0384772e-08 -5.8130849e-08 -4.542673e-08 -7.7596735e-08 -409.8236 0 Loop time of 0.478983 on 1 procs for 523 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.819846732 -409.823599112 -409.823599112 Force two-norm initial, final = 0.85183 1.08023e-10 Force max component initial, final = 0.798216 6.64783e-11 Final line search alpha, max atom move = 1 6.64783e-11 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40021 | 0.40021 | 0.40021 | 0.0 | 83.55 Neigh | 0.027081 | 0.027081 | 0.027081 | 0.0 | 5.65 Comm | 0.013916 | 0.013916 | 0.013916 | 0.0 | 2.91 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.02 Modify | 0.00050116 | 0.00050116 | 0.00050116 | 0.0 | 0.10 Other | | 0.03718 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 68 Dangerous builds = 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 : 1080053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080053 -409.75758 -409.75758 175.10034 -207.4162 -46.660798 779.37801 -409.75758 0 1080100 -409.76012 -409.76012 -54.104444 -95.598692 -67.599007 0.88436719 -409.76012 0 1080200 -409.76019 -409.76019 1.4452228 0.98222028 1.4775639 1.8758842 -409.76019 0 1080300 -409.76019 -409.76019 0.13316403 0.29360745 0.3078486 -0.20196397 -409.76019 0 1080400 -409.76019 -409.76019 1.1086676 0.78310662 0.91710821 1.6257879 -409.76019 0 1080500 -409.76019 -409.76019 -0.0050187695 -0.015776696 -0.0047922189 0.0055126062 -409.76019 0 1080519 -409.76019 -409.76019 -0.011344015 -0.0070932346 -0.013037323 -0.013901488 -409.76019 0 Loop time of 0.467429 on 1 procs for 466 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.757575173 -409.760192669 -409.760192669 Force two-norm initial, final = 0.721423 2.51966e-05 Force max component initial, final = 0.667964 1.19127e-05 Final line search alpha, max atom move = 1 1.19127e-05 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38662 | 0.38662 | 0.38662 | 0.0 | 82.71 Neigh | 0.026816 | 0.026816 | 0.026816 | 0.0 | 5.74 Comm | 0.013854 | 0.013854 | 0.013854 | 0.0 | 2.96 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00041723 | 0.00041723 | 0.00041723 | 0.0 | 0.09 Other | | 0.03963 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 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 : 1080519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080519 -409.70725 -409.70725 165.58195 -149.32414 -5.1967345 651.26671 -409.70725 0 1080600 -409.70904 -409.70904 -1.9470858 12.089923 -2.8563896 -15.074791 -409.70904 0 1080700 -409.70906 -409.70906 -1.3439262 -1.4565576 -1.4293296 -1.1458915 -409.70906 0 1080800 -409.70906 -409.70906 -0.73338313 -0.76595453 -0.89893783 -0.53525703 -409.70906 0 1080900 -409.70906 -409.70906 -0.049357631 0.015211449 -0.22423873 0.060954389 -409.70906 0 1081000 -409.70906 -409.70906 -0.0011599364 -0.0018909115 -0.001343301 -0.00024559669 -409.70906 0 1081100 -409.70906 -409.70906 -3.9384279e-06 2.1379567e-05 1.0486243e-05 -4.3681094e-05 -409.70906 0 1081200 -409.70906 -409.70906 -7.4454332e-07 -1.1798031e-06 -1.7968009e-06 7.429741e-07 -409.70906 0 1081300 -409.70906 -409.70906 9.2698341e-09 7.0919102e-08 -6.6304812e-08 2.3195212e-08 -409.70906 0 1081337 -409.70906 -409.70906 4.4751802e-09 1.3168528e-08 -4.456385e-09 4.7133973e-09 -409.70906 0 Loop time of 0.785103 on 1 procs for 818 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.70725301 -409.709055794 -409.709055794 Force two-norm initial, final = 0.596903 1.28565e-11 Force max component initial, final = 0.558278 1.12915e-11 Final line search alpha, max atom move = 1 1.12915e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6732 | 0.6732 | 0.6732 | 0.0 | 85.75 Neigh | 0.022568 | 0.022568 | 0.022568 | 0.0 | 2.87 Comm | 0.022262 | 0.022262 | 0.022262 | 0.0 | 2.84 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 0.09 Other | | 0.06618 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19546 ave 19546 max 19546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19546 Ave neighs/atom = 168.5 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 : 1081337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081337 -409.6692 -409.6692 135.35348 -103.41559 12.910434 496.5656 -409.6692 0 1081400 -409.67023 -409.67023 6.8202821 47.855694 -13.629238 -13.76561 -409.67023 0 1081500 -409.67026 -409.67026 -0.23858355 -0.18177146 0.0052987442 -0.53927795 -409.67026 0 1081600 -409.67026 -409.67026 -0.14198148 -0.084283925 -0.17944269 -0.16221782 -409.67026 0 1081700 -409.67026 -409.67026 0.0053149888 0.12661468 -0.046544952 -0.064124765 -409.67026 0 1081800 -409.67026 -409.67026 0.02483764 0.03207835 0.021989776 0.020444794 -409.67026 0 1081900 -409.67026 -409.67026 0.00028306555 3.3841441e-05 0.00024574749 0.00056960772 -409.67026 0 1082000 -409.67026 -409.67026 5.6425975e-06 -4.2003028e-05 3.1686407e-05 2.7244414e-05 -409.67026 0 1082100 -409.67026 -409.67026 -7.7823024e-07 -9.6694149e-07 -3.2765595e-07 -1.0400933e-06 -409.67026 0 1082200 -409.67026 -409.67026 1.4818321e-08 1.4215723e-08 1.1352184e-08 1.8887054e-08 -409.67026 0 1082300 -409.67026 -409.67026 -1.6793614e-09 -6.5798445e-09 -6.4579664e-10 2.1875571e-09 -409.67026 0 1082348 -409.67026 -409.67026 -1.1398839e-10 -9.2974195e-10 -3.3363442e-11 6.2114022e-10 -409.67026 0 Loop time of 0.947166 on 1 procs for 1011 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.669197036 -409.670257841 -409.670257841 Force two-norm initial, final = 0.453332 1.42681e-12 Force max component initial, final = 0.425741 7.97309e-13 Final line search alpha, max atom move = 1 7.97309e-13 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82145 | 0.82145 | 0.82145 | 0.0 | 86.73 Neigh | 0.018495 | 0.018495 | 0.018495 | 0.0 | 1.95 Comm | 0.026071 | 0.026071 | 0.026071 | 0.0 | 2.75 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.02 Modify | 0.00094223 | 0.00094223 | 0.00094223 | 0.0 | 0.10 Other | | 0.08003 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19546 ave 19546 max 19546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19546 Ave neighs/atom = 168.5 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 : 1082348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082348 -409.64363 -409.64363 90.697807 -64.486586 8.0093623 328.57065 -409.64363 0 1082400 -409.64409 -409.64409 -1.9412031 -10.728709 15.187427 -10.282327 -409.64409 0 1082500 -409.6441 -409.6441 0.65126268 0.35685806 0.35654844 1.2403815 -409.6441 0 1082600 -409.6441 -409.6441 0.38442192 0.56212011 0.13541994 0.4557257 -409.6441 0 1082700 -409.6441 -409.6441 0.33245546 -1.4501473 1.3509807 1.096533 -409.6441 0 1082800 -409.6441 -409.6441 0.038879916 0.042293232 0.038413984 0.035932531 -409.6441 0 1082900 -409.6441 -409.6441 -0.00026755268 -0.0006730814 -0.0006447913 0.00051521467 -409.6441 0 1083000 -409.6441 -409.6441 -6.0861779e-07 9.9544515e-07 -7.3764771e-07 -2.0836508e-06 -409.6441 0 1083100 -409.6441 -409.6441 -2.1900334e-07 4.6834633e-07 -6.2858277e-07 -4.9677357e-07 -409.6441 0 1083200 -409.6441 -409.6441 5.1185394e-09 3.11493e-09 5.2070872e-09 7.033601e-09 -409.6441 0 1083300 -409.6441 -409.6441 4.3778804e-09 4.3700649e-09 2.0030464e-09 6.7605298e-09 -409.6441 0 1083400 -409.6441 -409.6441 -1.0220817e-09 -1.3695875e-09 2.3095829e-09 -4.0062404e-09 -409.6441 0 1083429 -409.6441 -409.6441 2.6225243e-09 2.4303203e-09 1.1328136e-09 4.3044389e-09 -409.6441 0 Loop time of 0.996689 on 1 procs for 1081 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.643628687 -409.644098959 -409.644098959 Force two-norm initial, final = 0.299402 4.48862e-12 Force max component initial, final = 0.281748 3.69091e-12 Final line search alpha, max atom move = 1 3.69091e-12 Iterations, force evaluations = 1081 2162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86668 | 0.86668 | 0.86668 | 0.0 | 86.96 Neigh | 0.018581 | 0.018581 | 0.018581 | 0.0 | 1.86 Comm | 0.027328 | 0.027328 | 0.027328 | 0.0 | 2.74 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.02 Modify | 0.00093269 | 0.00093269 | 0.00093269 | 0.0 | 0.09 Other | | 0.08297 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 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 : 1083429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083429 -409.63142 -409.63142 92.087372 79.696054 4.4227475 192.14331 -409.63142 0 1083500 -409.63159 -409.63159 1.2904737 -0.35280539 1.914746 2.3094803 -409.63159 0 1083600 -409.63159 -409.63159 -0.032199696 -0.066283919 -0.032424717 0.0021095484 -409.63159 0 1083700 -409.63159 -409.63159 -0.059909576 -0.019714456 -0.19709938 0.037085108 -409.63159 0 1083800 -409.63159 -409.63159 -0.00015888226 -0.00050923504 -0.00066651234 0.0006991006 -409.63159 0 1083900 -409.63159 -409.63159 3.3519207e-07 1.5054806e-06 -2.116763e-07 -2.882281e-07 -409.63159 0 1084000 -409.63159 -409.63159 1.1133325e-08 -3.0741546e-08 5.3262469e-08 1.087905e-08 -409.63159 0 1084011 -409.63159 -409.63159 3.0863383e-10 8.9939467e-09 -6.7621129e-10 -7.3918339e-09 -409.63159 0 Loop time of 0.549084 on 1 procs for 582 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.631420148 -409.631591559 -409.631591559 Force two-norm initial, final = 0.185487 1.35178e-11 Force max component initial, final = 0.164779 7.71336e-12 Final line search alpha, max atom move = 1 7.71336e-12 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47321 | 0.47321 | 0.47321 | 0.0 | 86.18 Neigh | 0.014282 | 0.014282 | 0.014282 | 0.0 | 2.60 Comm | 0.015276 | 0.015276 | 0.015276 | 0.0 | 2.78 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00053692 | 0.00053692 | 0.00053692 | 0.0 | 0.10 Other | | 0.04565 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19538 ave 19538 max 19538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19538 Ave neighs/atom = 168.431 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1084011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084011 -409.63245 -409.63245 -4.8793032 1.0000317 -2.728121 -12.90982 -409.63245 0 1084100 -409.63246 -409.63246 0.96586026 0.27452823 1.6458654 0.97718711 -409.63246 0 1084200 -409.63246 -409.63246 0.0056927467 0.067538759 -0.024630533 -0.025829986 -409.63246 0 1084300 -409.63246 -409.63246 -0.12364308 -0.16267936 -0.065766864 -0.14248302 -409.63246 0 1084400 -409.63246 -409.63246 -0.0040826625 -0.045749926 0.016028822 0.017473117 -409.63246 0 1084500 -409.63246 -409.63246 -0.00014176049 0.00010467472 0.00016904812 -0.00069900431 -409.63246 0 1084600 -409.63246 -409.63246 1.0616135e-06 3.4636106e-08 3.1238e-06 2.6404309e-08 -409.63246 0 1084700 -409.63246 -409.63246 -1.8372512e-07 -1.3202612e-07 -1.8613912e-07 -2.3301013e-07 -409.63246 0 1084800 -409.63246 -409.63246 5.8157818e-09 9.5552401e-09 2.9689853e-09 4.9231201e-09 -409.63246 0 1084889 -409.63246 -409.63246 -9.3943744e-10 -5.8413204e-10 -5.095935e-10 -1.7245868e-09 -409.63246 0 Loop time of 0.825192 on 1 procs for 878 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.632449849 -409.6324605 -409.6324605 Force two-norm initial, final = 0.016841 2.13206e-12 Force max component initial, final = 0.0110722 1.4791e-12 Final line search alpha, max atom move = 1 1.4791e-12 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72835 | 0.72835 | 0.72835 | 0.0 | 88.26 Neigh | 0.0031581 | 0.0031581 | 0.0031581 | 0.0 | 0.38 Comm | 0.022079 | 0.022079 | 0.022079 | 0.0 | 2.68 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00081825 | 0.00081825 | 0.00081825 | 0.0 | 0.10 Other | | 0.07063 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1084889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084889 -409.64679 -409.64679 -93.185254 -61.087955 -8.672899 -209.79491 -409.64679 0 1084900 -409.64696 -409.64696 -26.720155 -23.325166 -57.017213 0.18191264 -409.64696 0 1085000 -409.64699 -409.64699 -0.83598997 -1.1660631 -0.44206269 -0.89984415 -409.64699 0 1085100 -409.64699 -409.64699 -0.022593765 -0.022057692 -0.020041789 -0.025681815 -409.64699 0 1085200 -409.64699 -409.64699 -0.00093688635 -0.0035584858 0.004064119 -0.0033162923 -409.64699 0 1085300 -409.64699 -409.64699 3.3187256e-06 2.8831215e-06 2.8265249e-06 4.2465303e-06 -409.64699 0 1085400 -409.64699 -409.64699 1.1910699e-09 -2.1265467e-08 2.2555605e-08 2.2830718e-09 -409.64699 0 1085500 -409.64699 -409.64699 1.3835549e-09 4.3853492e-09 -2.2839234e-09 2.0492389e-09 -409.64699 0 1085600 -409.64699 -409.64699 2.9457222e-09 1.0672667e-09 3.8711482e-09 3.8987517e-09 -409.64699 0 1085648 -409.64699 -409.64699 -1.2281268e-11 -3.9200865e-09 1.6025416e-09 2.2807011e-09 -409.64699 0 Loop time of 0.704103 on 1 procs for 759 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.646791393 -409.646994813 -409.646994813 Force two-norm initial, final = 0.195318 4.54529e-12 Force max component initial, final = 0.179931 3.36187e-12 Final line search alpha, max atom move = 1 3.36187e-12 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61611 | 0.61611 | 0.61611 | 0.0 | 87.50 Neigh | 0.0089369 | 0.0089369 | 0.0089369 | 0.0 | 1.27 Comm | 0.019154 | 0.019154 | 0.019154 | 0.0 | 2.72 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00063515 | 0.00063515 | 0.00063515 | 0.0 | 0.09 Other | | 0.05913 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 1085648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085648 -409.67438 -409.67438 -94.52327 71.232281 -12.920623 -341.88147 -409.67438 0 1085700 -409.67489 -409.67489 -6.3848945 -16.66214 -3.5448747 1.0523311 -409.67489 0 1085800 -409.67491 -409.67491 -0.046321755 -1.0868131 0.48970284 0.458145 -409.67491 0 1085900 -409.67491 -409.67491 -0.30703145 0.65277406 -0.60354798 -0.97032043 -409.67491 0 1086000 -409.67491 -409.67491 0.23134015 0.66911137 -0.063661719 0.088570798 -409.67491 0 1086100 -409.67491 -409.67491 0.00010352503 0.0010633705 -0.0029886458 0.0022358504 -409.67491 0 1086200 -409.67491 -409.67491 8.1427276e-05 0.00011066747 8.2173282e-05 5.144108e-05 -409.67491 0 1086300 -409.67491 -409.67491 -4.7832276e-06 -2.3000352e-06 4.4866845e-06 -1.6536332e-05 -409.67491 0 1086400 -409.67491 -409.67491 -4.7956131e-07 -8.7524679e-07 -5.4446905e-08 -5.0899024e-07 -409.67491 0 1086450 -409.67491 -409.67491 -3.0965355e-09 -4.2460856e-10 -1.4090354e-08 5.2253561e-09 -409.67491 0 Loop time of 0.749543 on 1 procs for 802 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.674382573 -409.674911954 -409.674911954 Force two-norm initial, final = 0.312197 1.49567e-11 Force max component initial, final = 0.293188 1.20824e-11 Final line search alpha, max atom move = 1 1.20824e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64184 | 0.64184 | 0.64184 | 0.0 | 85.63 Neigh | 0.024565 | 0.024565 | 0.024565 | 0.0 | 3.28 Comm | 0.021035 | 0.021035 | 0.021035 | 0.0 | 2.81 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 0.09 Other | | 0.06127 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1086450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086450 -409.71428 -409.71428 -135.37583 106.11443 -16.566834 -495.67509 -409.71428 0 1086500 -409.71536 -409.71536 23.918321 37.185336 37.307616 -2.7379884 -409.71536 0 1086600 -409.71539 -409.71539 -4.3534212 -8.3836847 2.695672 -7.3722509 -409.71539 0 1086700 -409.71539 -409.71539 -1.2353881 0.065789957 -0.51218731 -3.259767 -409.71539 0 1086800 -409.71539 -409.71539 -0.13315509 0.05452168 -0.082981365 -0.37100559 -409.71539 0 1086900 -409.71539 -409.71539 -0.016173148 0.036411062 0.067086745 -0.15201725 -409.71539 0 1086938 -409.71539 -409.71539 -0.033766469 -0.0248626 -0.078267993 0.0018311858 -409.71539 0 Loop time of 0.740689 on 1 procs for 488 steps with 116 atoms 70.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.714276086 -409.71538981 -409.71538981 Force two-norm initial, final = 0.452989 7.2151e-05 Force max component initial, final = 0.425032 6.71047e-05 Final line search alpha, max atom move = 1 6.71047e-05 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61911 | 0.61911 | 0.61911 | 0.0 | 83.59 Neigh | 0.035023 | 0.035023 | 0.035023 | 0.0 | 4.73 Comm | 0.025141 | 0.025141 | 0.025141 | 0.0 | 3.39 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.01 Modify | 0.00049591 | 0.00049591 | 0.00049591 | 0.0 | 0.07 Other | | 0.06082 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 70 Dangerous builds = 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 : 1086938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086938 -409.76632 -409.76632 -152.64323 154.84726 13.694817 -626.47177 -409.76632 0 1087000 -409.76809 -409.76809 -3.5652844 -11.241897 4.9876274 -4.4415839 -409.76809 0 1087100 -409.76813 -409.76813 0.30475965 1.6158495 0.73629651 -1.437867 -409.76813 0 1087200 -409.76813 -409.76813 -0.85122715 -0.86701498 -1.428524 -0.25814249 -409.76813 0 1087300 -409.76813 -409.76813 0.0032686134 0.065388434 -0.27000699 0.2144244 -409.76813 0 1087400 -409.76813 -409.76813 1.9966581e-05 0.00064437372 -0.0010717921 0.00048731809 -409.76813 0 1087500 -409.76813 -409.76813 0.00043476618 0.00048278334 0.00041083064 0.00041068456 -409.76813 0 1087600 -409.76813 -409.76813 -3.8459817e-07 1.6171195e-06 -3.6903149e-06 9.1940083e-07 -409.76813 0 1087613 -409.76813 -409.76813 -5.5172283e-08 1.6901262e-07 -1.0497865e-06 7.1525704e-07 -409.76813 0 Loop time of 0.613533 on 1 procs for 675 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.766317243 -409.76813167 -409.76813167 Force two-norm initial, final = 0.576212 1.38745e-09 Force max component initial, final = 0.537107 8.9989e-10 Final line search alpha, max atom move = 1 8.9989e-10 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52441 | 0.52441 | 0.52441 | 0.0 | 85.47 Neigh | 0.022361 | 0.022361 | 0.022361 | 0.0 | 3.64 Comm | 0.017142 | 0.017142 | 0.017142 | 0.0 | 2.79 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00053334 | 0.00053334 | 0.00053334 | 0.0 | 0.09 Other | | 0.04896 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1087613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087613 -409.8303 -409.8303 -183.56433 183.33292 15.824729 -749.85064 -409.8303 0 1087700 -409.83293 -409.83293 -11.987071 39.442737 -22.087082 -53.316868 -409.83293 0 1087800 -409.83295 -409.83295 -2.9188961 -5.3346371 -1.8424051 -1.5796461 -409.83295 0 1087900 -409.83295 -409.83295 -2.682227 -2.9505278 -4.9177278 -0.1784254 -409.83295 0 1088000 -409.83295 -409.83295 -4.1053635 -4.2456476 -3.8757332 -4.1947097 -409.83295 0 1088100 -409.83295 -409.83295 0.072300614 0.10337929 -0.01345983 0.12698238 -409.83295 0 1088200 -409.83295 -409.83295 -0.0001401936 -0.0001590177 -9.985239e-05 -0.00016171069 -409.83295 0 1088300 -409.83295 -409.83295 1.3219951e-06 1.7174434e-06 -1.1262625e-07 2.3611681e-06 -409.83295 0 1088400 -409.83295 -409.83295 4.2458078e-09 7.3766577e-09 4.6906853e-09 6.7008026e-10 -409.83295 0 1088413 -409.83295 -409.83295 -1.9966689e-09 -1.0369995e-09 -2.8286052e-09 -2.1244021e-09 -409.83295 0 Loop time of 0.76308 on 1 procs for 800 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.830303204 -409.832953706 -409.832953706 Force two-norm initial, final = 0.689755 3.69136e-12 Force max component initial, final = 0.64277 2.42421e-12 Final line search alpha, max atom move = 1 2.42421e-12 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65008 | 0.65008 | 0.65008 | 0.0 | 85.19 Neigh | 0.028812 | 0.028812 | 0.028812 | 0.0 | 3.78 Comm | 0.021494 | 0.021494 | 0.021494 | 0.0 | 2.82 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00070143 | 0.00070143 | 0.00070143 | 0.0 | 0.09 Other | | 0.06183 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 1088413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088413 -409.9044 -409.9044 -235.99107 181.46437 -20.351952 -869.08561 -409.9044 0 1088500 -409.90825 -409.90825 -4.386889 0.32352955 -4.3821366 -9.1020601 -409.90825 0 1088600 -409.90826 -409.90826 -2.2482335 0.64623325 -10.968204 3.5772701 -409.90826 0 1088700 -409.90827 -409.90827 0.20984176 -0.78929413 0.5824986 0.83632082 -409.90827 0 1088800 -409.90827 -409.90827 0.11712884 0.13779975 0.10423245 0.10935432 -409.90827 0 1088900 -409.90827 -409.90827 -0.00090582113 -0.0054353399 0.0011380168 0.0015798597 -409.90827 0 1089000 -409.90827 -409.90827 -0.00084359836 -0.00091855313 -0.0013508701 -0.00026137184 -409.90827 0 1089100 -409.90827 -409.90827 -3.4573327e-06 5.5781477e-05 -1.9692057e-05 -4.6461418e-05 -409.90827 0 1089200 -409.90827 -409.90827 -1.1114729e-08 -1.3226369e-08 -1.1509815e-08 -8.6080034e-09 -409.90827 0 1089300 -409.90827 -409.90827 1.2089323e-08 2.660197e-09 1.8752894e-08 1.4854878e-08 -409.90827 0 1089310 -409.90827 -409.90827 2.5262301e-09 1.7546643e-09 2.0525603e-09 3.7714656e-09 -409.90827 0 Loop time of 0.825988 on 1 procs for 897 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.904403973 -409.908265726 -409.908265726 Force two-norm initial, final = 0.794362 4.54497e-12 Force max component initial, final = 0.744823 3.23268e-12 Final line search alpha, max atom move = 1 3.23268e-12 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7164 | 0.7164 | 0.7164 | 0.0 | 86.73 Neigh | 0.018548 | 0.018548 | 0.018548 | 0.0 | 2.25 Comm | 0.022463 | 0.022463 | 0.022463 | 0.0 | 2.72 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00078297 | 0.00078297 | 0.00078297 | 0.0 | 0.09 Other | | 0.06763 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 46 Dangerous builds = 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 : 1089310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089310 -409.98962 -409.98962 -306.52423 111.4719 -37.091138 -993.95346 -409.98962 0 1089400 -409.99461 -409.99461 -72.425263 -118.5255 -24.112752 -74.637535 -409.99461 0 1089500 -409.99469 -409.99469 -0.52494472 2.4465785 -2.8662071 -1.1552056 -409.99469 0 1089600 -409.99469 -409.99469 0.39287856 0.82452432 0.46866684 -0.11455548 -409.99469 0 1089700 -409.99469 -409.99469 0.099414072 0.097222417 0.34272386 -0.14170407 -409.99469 0 1089800 -409.99469 -409.99469 -0.031153938 -0.041350142 -0.03923707 -0.012874602 -409.99469 0 1089880 -409.99469 -409.99469 -0.048025091 -0.055119225 0.017803144 -0.10675919 -409.99469 0 Loop time of 0.542957 on 1 procs for 570 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.989619257 -409.994689348 -409.994689348 Force two-norm initial, final = 0.89632 0.000114824 Force max component initial, final = 0.851583 9.14806e-05 Final line search alpha, max atom move = 1 9.14806e-05 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45068 | 0.45068 | 0.45068 | 0.0 | 83.00 Neigh | 0.032866 | 0.032866 | 0.032866 | 0.0 | 6.05 Comm | 0.015994 | 0.015994 | 0.015994 | 0.0 | 2.95 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.02 Modify | 0.00048161 | 0.00048161 | 0.00048161 | 0.0 | 0.09 Other | | 0.04285 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 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 : 1089880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089880 -410.08358 -410.08358 -305.11096 169.02177 -44.160331 -1040.1943 -410.08358 0 1089900 -410.08826 -410.08826 -80.939884 -154.94891 -45.209243 -42.661497 -410.08826 0 1090000 -410.08889 -410.08889 -28.913889 -52.499139 -62.559904 28.317375 -410.08889 0 1090100 -410.08893 -410.08893 -0.083063973 6.5981377 -8.3201074 1.4727778 -410.08893 0 1090200 -410.08894 -410.08894 -0.54974432 0.21417377 -0.56526799 -1.2981387 -410.08894 0 1090300 -410.08894 -410.08894 0.017753988 0.023568595 -0.012766277 0.042459646 -410.08894 0 1090367 -410.08894 -410.08894 -0.0073249337 0.0093993578 -0.014650838 -0.016723321 -410.08894 0 Loop time of 0.486907 on 1 procs for 487 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.083577706 -410.088935586 -410.088935586 Force two-norm initial, final = 0.944544 2.11129e-05 Force max component initial, final = 0.890893 1.43255e-05 Final line search alpha, max atom move = 1 1.43255e-05 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38689 | 0.38689 | 0.38689 | 0.0 | 79.46 Neigh | 0.047732 | 0.047732 | 0.047732 | 0.0 | 9.80 Comm | 0.015125 | 0.015125 | 0.015125 | 0.0 | 3.11 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.02 Modify | 0.00043964 | 0.00043964 | 0.00043964 | 0.0 | 0.09 Other | | 0.03663 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 108 Dangerous builds = 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 : 1090367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090367 -410.17998 -410.17998 -307.5802 144.36059 -12.322899 -1054.7783 -410.17998 0 1090400 -410.18518 -410.18518 -50.038691 -114.98453 -34.960593 -0.1709526 -410.18518 0 1090500 -410.18546 -410.18546 -4.2693326 -1.318255 -7.4259049 -4.063838 -410.18546 0 1090600 -410.18546 -410.18546 0.063345423 0.19754113 -0.28466411 0.27715925 -410.18546 0 1090700 -410.18546 -410.18546 -0.39364473 -0.16008408 -0.41326714 -0.60758299 -410.18546 0 1090800 -410.18546 -410.18546 -0.031690551 -0.097835285 -0.13446586 0.13722949 -410.18546 0 1090900 -410.18546 -410.18546 -9.7611205e-05 -8.7506322e-05 -0.00010222322 -0.00010310407 -410.18546 0 1090911 -410.18546 -410.18546 4.8026169e-06 -9.87971e-06 1.2263802e-05 1.2023758e-05 -410.18546 0 Loop time of 0.512229 on 1 procs for 544 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.179976746 -410.185461137 -410.185461137 Force two-norm initial, final = 0.953812 4.82824e-08 Force max component initial, final = 0.903105 1.04976e-08 Final line search alpha, max atom move = 1 1.04976e-08 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43162 | 0.43162 | 0.43162 | 0.0 | 84.26 Neigh | 0.02513 | 0.02513 | 0.02513 | 0.0 | 4.91 Comm | 0.014574 | 0.014574 | 0.014574 | 0.0 | 2.85 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00045037 | 0.00045037 | 0.00045037 | 0.0 | 0.09 Other | | 0.04033 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 1090911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090911 -410.27329 -410.27329 -238.5393 137.12406 47.978222 -900.72018 -410.27329 0 1091000 -410.27799 -410.27799 -4.580662 1.6461136 0.17891626 -15.567016 -410.27799 0 1091100 -410.27807 -410.27807 1.2946941 2.6294249 0.13052937 1.1241281 -410.27807 0 1091200 -410.27807 -410.27807 -0.75914276 0.72739674 -1.4474161 -1.5574089 -410.27807 0 1091300 -410.27807 -410.27807 0.13434767 0.4555807 -0.37532276 0.32278508 -410.27807 0 1091400 -410.27807 -410.27807 -0.0038320592 -0.0040167185 -0.0057118199 -0.0017676392 -410.27807 0 1091500 -410.27807 -410.27807 -9.5191312e-05 0.00011788924 0.00055029209 -0.00095375526 -410.27807 0 1091600 -410.27807 -410.27807 -1.3886894e-06 -2.8955651e-07 -1.6488985e-06 -2.2276131e-06 -410.27807 0 1091700 -410.27807 -410.27807 1.3523632e-08 1.8438991e-08 1.0974317e-08 1.1157588e-08 -410.27807 0 1091800 -410.27807 -410.27807 7.853731e-09 -6.2363334e-09 1.9239381e-08 1.0558146e-08 -410.27807 0 1091817 -410.27807 -410.27807 -4.8586817e-09 -4.612036e-09 -3.4900751e-09 -6.4739338e-09 -410.27807 0 Loop time of 0.846226 on 1 procs for 906 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.273285172 -410.278067461 -410.278067461 Force two-norm initial, final = 0.823367 8.27462e-12 Force max component initial, final = 0.770978 5.5427e-12 Final line search alpha, max atom move = 1 5.5427e-12 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72222 | 0.72222 | 0.72222 | 0.0 | 85.35 Neigh | 0.030749 | 0.030749 | 0.030749 | 0.0 | 3.63 Comm | 0.024268 | 0.024268 | 0.024268 | 0.0 | 2.87 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.00076556 | 0.00076556 | 0.00076556 | 0.0 | 0.09 Other | | 0.06807 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1091817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091817 -410.35717 -410.35717 -218.3184 53.79058 66.177939 -774.92371 -410.35717 0 1091900 -410.36071 -410.36071 4.589732 13.419749 -4.7328724 5.0823191 -410.36071 0 1092000 -410.36074 -410.36074 1.9589578 0.0049124599 0.42348831 5.4484727 -410.36074 0 1092100 -410.36074 -410.36074 -0.0091802235 0.11253898 -0.1411736 0.0010939494 -410.36074 0 1092200 -410.36074 -410.36074 -0.022881473 0.1770393 -0.25222033 0.0065366127 -410.36074 0 1092252 -410.36074 -410.36074 -0.00062914585 0.0012049696 -0.00046310325 -0.0026293039 -410.36074 0 Loop time of 0.441225 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 = -410.357166519 -410.360740837 -410.360740837 Force two-norm initial, final = 0.706942 2.76486e-06 Force max component initial, final = 0.663131 2.25043e-06 Final line search alpha, max atom move = 1 2.25043e-06 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36517 | 0.36517 | 0.36517 | 0.0 | 82.76 Neigh | 0.027132 | 0.027132 | 0.027132 | 0.0 | 6.15 Comm | 0.013025 | 0.013025 | 0.013025 | 0.0 | 2.95 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.00038958 | 0.00038958 | 0.00038958 | 0.0 | 0.09 Other | | 0.03544 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 1092252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092252 -410.42549 -410.42549 -177.63751 -31.114591 106.3305 -608.12845 -410.42549 0 1092300 -410.42769 -410.42769 -8.162565 -26.712344 4.743178 -2.5185294 -410.42769 0 1092400 -410.42776 -410.42776 -2.6445586 -4.7081263 -1.617197 -1.6083526 -410.42776 0 1092500 -410.42776 -410.42776 -3.5366339 -5.9805983 -2.3260155 -2.3032878 -410.42776 0 1092600 -410.42776 -410.42776 -0.88329095 -1.4971397 -0.64557392 -0.50715921 -410.42776 0 1092700 -410.42776 -410.42776 -0.020304194 0.18912376 0.095454292 -0.34549064 -410.42776 0 1092800 -410.42776 -410.42776 -0.15396953 -0.11203174 -0.16482651 -0.18505033 -410.42776 0 1092900 -410.42776 -410.42776 0.020529817 0.019855334 0.021979327 0.019754791 -410.42776 0 1093000 -410.42776 -410.42776 -0.033362115 -0.031730538 -0.033568801 -0.034787007 -410.42776 0 1093062 -410.42776 -410.42776 1.8163797e-07 -4.9457581e-06 -8.5701578e-06 1.406083e-05 -410.42776 0 Loop time of 0.757298 on 1 procs for 810 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.425494058 -410.427758905 -410.427758905 Force two-norm initial, final = 0.560923 4.57328e-08 Force max component initial, final = 0.520299 1.2032e-08 Final line search alpha, max atom move = 1 1.2032e-08 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65026 | 0.65026 | 0.65026 | 0.0 | 85.87 Neigh | 0.023745 | 0.023745 | 0.023745 | 0.0 | 3.14 Comm | 0.020942 | 0.020942 | 0.020942 | 0.0 | 2.77 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00073028 | 0.00073028 | 0.00073028 | 0.0 | 0.10 Other | | 0.06148 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1093062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093062 -410.47205 -410.47205 -119.47938 -106.99986 177.01631 -428.45459 -410.47205 0 1093100 -410.47304 -410.47304 -1.9280888 -3.4670118 -3.5260452 1.2087907 -410.47304 0 1093200 -410.47308 -410.47308 -0.18581363 0.043915615 -1.7098507 1.1084942 -410.47308 0 1093300 -410.47308 -410.47308 0.02038399 -0.024206928 0.14482532 -0.059466423 -410.47308 0 1093397 -410.47308 -410.47308 0.018232913 0.020087982 0.018799682 0.015811073 -410.47308 0 Loop time of 0.314415 on 1 procs for 335 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.472047474 -410.473076047 -410.473076047 Force two-norm initial, final = 0.425691 2.71552e-05 Force max component initial, final = 0.366515 1.71828e-05 Final line search alpha, max atom move = 1 1.71828e-05 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25865 | 0.25865 | 0.25865 | 0.0 | 82.26 Neigh | 0.022233 | 0.022233 | 0.022233 | 0.0 | 7.07 Comm | 0.0092881 | 0.0092881 | 0.0092881 | 0.0 | 2.95 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.09 Other | | 0.02393 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1093397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093397 -410.49287 -410.49287 -63.106203 -203.03455 217.05125 -203.3353 -410.49287 0 1093400 -410.49292 -410.49292 -1.2313319 113.95347 -33.678933 -83.968528 -410.49292 0 1093500 -410.49313 -410.49313 -0.57930463 -2.1144564 -2.6848493 3.0613919 -410.49313 0 1093600 -410.49313 -410.49313 0.35899039 0.038099639 -0.44182583 1.4806974 -410.49313 0 1093700 -410.49313 -410.49313 0.12241675 0.77593339 -0.17246892 -0.23621422 -410.49313 0 1093800 -410.49313 -410.49313 -0.021860979 0.011227796 0.14955725 -0.22636799 -410.49313 0 1093900 -410.49313 -410.49313 0.016511427 -0.022435184 -5.9499647e-05 0.072028964 -410.49313 0 1094000 -410.49313 -410.49313 0.0037496914 0.0054768357 0.014654361 -0.008882122 -410.49313 0 1094022 -410.49313 -410.49313 0.0038465076 0.007460434 0.018445287 -0.014366198 -410.49313 0 Loop time of 0.574294 on 1 procs for 625 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.492865042 -410.493133255 -410.493133255 Force two-norm initial, final = 0.31375 2.13466e-05 Force max component initial, final = 0.185655 1.57734e-05 Final line search alpha, max atom move = 1 1.57734e-05 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50105 | 0.50105 | 0.50105 | 0.0 | 87.25 Neigh | 0.009243 | 0.009243 | 0.009243 | 0.0 | 1.61 Comm | 0.015658 | 0.015658 | 0.015658 | 0.0 | 2.73 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.03 Modify | 0.00054908 | 0.00054908 | 0.00054908 | 0.0 | 0.10 Other | | 0.04762 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 24 Dangerous builds = 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 : 1094022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094022 -410.48864 -410.48864 11.745363 -272.53784 252.55863 55.215305 -410.48864 0 1094100 -410.48873 -410.48873 -0.6581697 -0.84349852 -0.95878313 -0.17222745 -410.48873 0 1094200 -410.48873 -410.48873 -1.5258693 -1.6110295 -1.466666 -1.4999124 -410.48873 0 1094300 -410.48873 -410.48873 -0.79038533 -0.7622041 -0.89520111 -0.71375079 -410.48873 0 1094400 -410.48873 -410.48873 0.72487468 0.68678799 0.67805393 0.80978211 -410.48873 0 1094500 -410.48873 -410.48873 -0.00016687788 0.0019081297 -0.0021839367 -0.00022482662 -410.48873 0 1094600 -410.48873 -410.48873 -9.6097981e-06 -8.2325639e-06 -1.1247662e-05 -9.3491682e-06 -410.48873 0 1094700 -410.48873 -410.48873 -1.0123032e-09 -1.7420965e-08 -2.5309958e-08 3.9694014e-08 -410.48873 0 1094724 -410.48873 -410.48873 4.2261227e-09 3.2703552e-09 4.8321326e-09 4.5758802e-09 -410.48873 0 Loop time of 0.616291 on 1 procs for 702 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.488637625 -410.488726171 -410.488726171 Force two-norm initial, final = 0.322207 7.95703e-12 Force max component initial, final = 0.233104 4.13212e-12 Final line search alpha, max atom move = 1 4.13212e-12 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54494 | 0.54494 | 0.54494 | 0.0 | 88.42 Neigh | 0.0035348 | 0.0035348 | 0.0035348 | 0.0 | 0.57 Comm | 0.016506 | 0.016506 | 0.016506 | 0.0 | 2.68 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00058222 | 0.00058222 | 0.00058222 | 0.0 | 0.09 Other | | 0.0506 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 1094724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094724 -410.46336 -410.46336 67.819168 -322.49625 268.11471 257.83904 -410.46336 0 1094800 -410.46381 -410.46381 -12.085875 -33.483594 -14.944939 12.170908 -410.46381 0 1094900 -410.46381 -410.46381 1.03938 2.0828291 2.5563694 -1.5210584 -410.46381 0 1095000 -410.46381 -410.46381 -0.14333095 0.051133151 0.040387564 -0.52151355 -410.46381 0 1095100 -410.46381 -410.46381 0.48365236 -0.011189947 0.60868746 0.85345957 -410.46381 0 1095180 -410.46381 -410.46381 -0.00064214971 -0.0072892667 -0.020490952 0.02585377 -410.46381 0 Loop time of 0.420013 on 1 procs for 456 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.4633605 -410.463813553 -410.463813553 Force two-norm initial, final = 0.428055 3.21857e-05 Force max component initial, final = 0.275837 2.21114e-05 Final line search alpha, max atom move = 1 2.21114e-05 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35527 | 0.35527 | 0.35527 | 0.0 | 84.59 Neigh | 0.01912 | 0.01912 | 0.01912 | 0.0 | 4.55 Comm | 0.012019 | 0.012019 | 0.012019 | 0.0 | 2.86 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.00048137 | 0.00048137 | 0.00048137 | 0.0 | 0.11 Other | | 0.03305 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 1095180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095180 -410.42373 -410.42373 68.325709 -353.4737 241.48265 316.96817 -410.42373 0 1095200 -410.42444 -410.42444 8.6038213 -12.62461 17.419207 21.016867 -410.42444 0 1095300 -410.42451 -410.42451 -4.575415 -3.5736438 -6.7875533 -3.3650477 -410.42451 0 1095400 -410.42451 -410.42451 0.021924799 -0.38795965 0.74302578 -0.28929173 -410.42451 0 1095500 -410.42451 -410.42451 0.046746474 0.052536087 0.047357139 0.040346195 -410.42451 0 1095600 -410.42451 -410.42451 -1.3075604e-08 -8.1855268e-07 1.1795676e-06 -4.0024176e-07 -410.42451 0 1095700 -410.42451 -410.42451 -9.9061849e-09 -2.3399979e-08 -4.1462472e-08 3.5143896e-08 -410.42451 0 1095800 -410.42451 -410.42451 9.2183428e-09 9.9945778e-09 9.6812486e-09 7.9792021e-09 -410.42451 0 1095864 -410.42451 -410.42451 1.6447285e-09 -1.3956508e-09 2.0440765e-09 4.2857599e-09 -410.42451 0 Loop time of 0.670854 on 1 procs for 684 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 = -410.423727603 -410.42450805 -410.42450805 Force two-norm initial, final = 0.468764 4.46436e-12 Force max component initial, final = 0.30235 3.66549e-12 Final line search alpha, max atom move = 1 3.66549e-12 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58158 | 0.58158 | 0.58158 | 0.0 | 86.69 Neigh | 0.01799 | 0.01799 | 0.01799 | 0.0 | 2.68 Comm | 0.017697 | 0.017697 | 0.017697 | 0.0 | 2.64 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00065517 | 0.00065517 | 0.00065517 | 0.0 | 0.10 Other | | 0.05281 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 1095864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095864 -410.37633 -410.37633 98.676276 -346.5497 231.77605 410.80247 -410.37633 0 1095900 -410.37741 -410.37741 -32.054151 66.42942 -107.02148 -55.570396 -410.37741 0 1096000 -410.37748 -410.37748 1.1945744 -1.1700207 2.4284756 2.3252682 -410.37748 0 1096100 -410.37748 -410.37748 0.43548756 -0.092899942 0.66868689 0.73067575 -410.37748 0 1096200 -410.37748 -410.37748 0.60514654 1.1376454 0.93822285 -0.26042868 -410.37748 0 1096300 -410.37748 -410.37748 -0.18818029 -0.36644978 0.10070541 -0.29879649 -410.37748 0 1096400 -410.37748 -410.37748 -0.054547108 -0.049820525 -0.032347755 -0.081473044 -410.37748 0 1096500 -410.37748 -410.37748 -0.0061735051 -0.0045659933 -0.0094803219 -0.0044742002 -410.37748 0 1096600 -410.37748 -410.37748 -8.6260366e-05 0.0015106667 0.00081353098 -0.0025829787 -410.37748 0 1096700 -410.37748 -410.37748 -5.1834921e-07 -1.7893643e-06 1.2490253e-06 -1.0147087e-06 -410.37748 0 1096703 -410.37748 -410.37748 4.0034638e-07 1.6267437e-05 6.8133494e-06 -2.1879747e-05 -410.37748 0 Loop time of 0.90842 on 1 procs for 839 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.376334069 -410.377476545 -410.377476545 Force two-norm initial, final = 0.51867 2.56546e-08 Force max component initial, final = 0.351412 1.87142e-08 Final line search alpha, max atom move = 1 1.87142e-08 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79501 | 0.79501 | 0.79501 | 0.0 | 87.52 Neigh | 0.01969 | 0.01969 | 0.01969 | 0.0 | 2.17 Comm | 0.022988 | 0.022988 | 0.022988 | 0.0 | 2.53 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00081205 | 0.00081205 | 0.00081205 | 0.0 | 0.09 Other | | 0.06976 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1096703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096703 -410.32735 -410.32735 117.07085 -318.54918 213.36242 456.39929 -410.32735 0 1096800 -410.32858 -410.32858 -69.277257 -71.113205 -79.051435 -57.667131 -410.32858 0 1096900 -410.32858 -410.32858 -0.30423463 0.83313859 -1.055257 -0.69058545 -410.32858 0 1097000 -410.32858 -410.32858 0.28425641 0.70655001 0.47044812 -0.32422891 -410.32858 0 1097100 -410.32858 -410.32858 0.031257609 0.11475444 0.11454705 -0.13552867 -410.32858 0 1097200 -410.32858 -410.32858 0.00081564651 0.0038092862 -0.00087135082 -0.00049099584 -410.32858 0 1097300 -410.32858 -410.32858 0.00057378809 0.00087984039 -0.00016116751 0.0010026914 -410.32858 0 1097364 -410.32858 -410.32858 0.00020114769 -1.3078885e-05 4.6875125e-05 0.00056964683 -410.32858 0 Loop time of 0.630787 on 1 procs for 661 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.327354996 -410.328583971 -410.328583971 Force two-norm initial, final = 0.52952 5.02356e-07 Force max component initial, final = 0.390453 4.87279e-07 Final line search alpha, max atom move = 1 4.87279e-07 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54211 | 0.54211 | 0.54211 | 0.0 | 85.94 Neigh | 0.017464 | 0.017464 | 0.017464 | 0.0 | 2.77 Comm | 0.017651 | 0.017651 | 0.017651 | 0.0 | 2.80 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.02 Modify | 0.00059843 | 0.00059843 | 0.00059843 | 0.0 | 0.09 Other | | 0.05286 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1097364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097364 -410.28147 -410.28147 143.26348 -268.04159 198.56787 499.26416 -410.28147 0 1097400 -410.28262 -410.28262 -48.073299 -15.511703 -64.112085 -64.596108 -410.28262 0 1097500 -410.28268 -410.28268 -2.5604086 -3.8182903 -2.6953997 -1.1675357 -410.28268 0 1097600 -410.28269 -410.28269 -0.31009917 -0.30788439 -0.12854915 -0.49386395 -410.28269 0 1097700 -410.28269 -410.28269 -0.17658259 -0.018446594 -0.34773573 -0.16356544 -410.28269 0 1097800 -410.28269 -410.28269 0.00038034108 0.0060280529 -0.0027797505 -0.0021072791 -410.28269 0 1097900 -410.28269 -410.28269 -5.8883613e-05 9.6485001e-05 -0.00015565473 -0.00011748111 -410.28269 0 1098000 -410.28269 -410.28269 7.7777558e-06 2.66783e-05 -2.701675e-05 2.3671718e-05 -410.28269 0 1098072 -410.28269 -410.28269 3.3249872e-08 1.2886737e-06 1.2774732e-06 -2.4663973e-06 -410.28269 0 Loop time of 0.979841 on 1 procs for 708 steps with 116 atoms 73.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.281473165 -410.282685293 -410.282685293 Force two-norm initial, final = 0.531914 3.00512e-09 Force max component initial, final = 0.427167 2.11e-09 Final line search alpha, max atom move = 1 2.11e-09 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84719 | 0.84719 | 0.84719 | 0.0 | 86.46 Neigh | 0.02119 | 0.02119 | 0.02119 | 0.0 | 2.16 Comm | 0.032579 | 0.032579 | 0.032579 | 0.0 | 3.32 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00066853 | 0.00066853 | 0.00066853 | 0.0 | 0.07 Other | | 0.07806 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1098072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098072 -410.24276 -410.24276 147.29688 -167.14657 167.02837 442.00883 -410.24276 0 1098100 -410.24362 -410.24362 9.6854355 18.239035 8.0012497 2.8160222 -410.24362 0 1098200 -410.24368 -410.24368 -0.68084097 -9.6553223 2.8702605 4.7425389 -410.24368 0 1098300 -410.24368 -410.24368 0.36001403 0.11565429 0.55097231 0.41341551 -410.24368 0 1098400 -410.24368 -410.24368 -0.061426188 -0.0077299342 -0.052040434 -0.1245082 -410.24368 0 1098500 -410.24368 -410.24368 0.00072926518 0.00074336376 0.00068656194 0.00075786984 -410.24368 0 1098600 -410.24368 -410.24368 -3.820039e-07 -9.0768153e-06 8.9083811e-06 -9.7757755e-07 -410.24368 0 1098700 -410.24368 -410.24368 -1.9382912e-10 1.0604605e-09 -7.0463856e-10 -9.3730932e-10 -410.24368 0 1098765 -410.24368 -410.24368 4.5373212e-10 2.2703971e-10 4.1107024e-10 7.2308642e-10 -410.24368 0 Loop time of 0.925715 on 1 procs for 693 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.242757276 -410.243684722 -410.243684722 Force two-norm initial, final = 0.445489 1.57186e-12 Force max component initial, final = 0.378225 6.18698e-13 Final line search alpha, max atom move = 1 6.18698e-13 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76451 | 0.76451 | 0.76451 | 0.0 | 82.59 Neigh | 0.034627 | 0.034627 | 0.034627 | 0.0 | 3.74 Comm | 0.024782 | 0.024782 | 0.024782 | 0.0 | 2.68 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.0007956 | 0.0007956 | 0.0007956 | 0.0 | 0.09 Other | | 0.1008 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 1098765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098765 -410.21425 -410.21425 110.47759 -118.27193 117.67673 332.02797 -410.21425 0 1098800 -410.21475 -410.21475 -0.70911223 4.7179908 2.0546936 -8.9000211 -410.21475 0 1098900 -410.21477 -410.21477 -1.0036777 -3.0735103 3.3097027 -3.2472255 -410.21477 0 1099000 -410.21477 -410.21477 -0.15520415 -0.1616327 -0.28954564 -0.014434101 -410.21477 0 1099100 -410.21477 -410.21477 -0.30279169 -0.17702107 0.013441267 -0.74479527 -410.21477 0 1099200 -410.21477 -410.21477 0.00017809953 -0.030491567 0.012499029 0.018526837 -410.21477 0 1099300 -410.21477 -410.21477 -0.00025342562 0.00045507132 -4.9347425e-05 -0.0011660008 -410.21477 0 1099400 -410.21477 -410.21477 1.5457466e-05 1.151999e-05 1.4229374e-05 2.0623033e-05 -410.21477 0 1099500 -410.21477 -410.21477 -2.7018647e-07 -1.9965537e-07 -2.1467002e-07 -3.9623401e-07 -410.21477 0 1099600 -410.21477 -410.21477 1.2340094e-08 1.1441181e-08 1.3620243e-08 1.1958858e-08 -410.21477 0 1099643 -410.21477 -410.21477 1.7006674e-09 4.1667247e-09 -3.4601924e-10 1.2812968e-09 -410.21477 0 Loop time of 1.02157 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 = -410.214247081 -410.214772992 -410.214772992 Force two-norm initial, final = 0.33057 4.41454e-12 Force max component initial, final = 0.28415 3.56656e-12 Final line search alpha, max atom move = 1 3.56656e-12 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87115 | 0.87115 | 0.87115 | 0.0 | 85.28 Neigh | 0.025082 | 0.025082 | 0.025082 | 0.0 | 2.46 Comm | 0.029605 | 0.029605 | 0.029605 | 0.0 | 2.90 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.00099158 | 0.00099158 | 0.00099158 | 0.0 | 0.10 Other | | 0.09455 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 1099643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099643 -410.19627 -410.19627 81.903752 -36.451131 69.010311 213.15208 -410.19627 0 1099700 -410.19647 -410.19647 -0.49579602 -5.8830906 5.6079888 -1.2122862 -410.19647 0 1099800 -410.19648 -410.19648 -0.27989817 -0.31890534 -0.23111778 -0.2896714 -410.19648 0 1099900 -410.19648 -410.19648 0.039460053 0.021526351 0.041429751 0.055424056 -410.19648 0 1100000 -410.19648 -410.19648 -0.00030949917 0.0011035471 -0.019960188 0.017928144 -410.19648 0 1100100 -410.19648 -410.19648 -6.8737032e-08 -3.8274635e-06 2.8113947e-06 8.0985775e-07 -410.19648 0 1100200 -410.19648 -410.19648 6.5221685e-09 -1.8559933e-08 2.2900861e-08 1.5225577e-08 -410.19648 0 1100300 -410.19648 -410.19648 -1.1666544e-08 -1.1076679e-08 -1.5200698e-08 -8.7222563e-09 -410.19648 0 1100400 -410.19648 -410.19648 -2.8671499e-11 2.1101834e-11 -1.5254202e-09 1.4183039e-09 -410.19648 0 1100415 -410.19648 -410.19648 -1.346745e-10 -6.5677736e-10 4.2163135e-11 2.1059071e-10 -410.19648 0 Loop time of 1.09019 on 1 procs for 772 steps with 116 atoms 80.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.196268092 -410.196479247 -410.196479247 Force two-norm initial, final = 0.202458 1.28226e-12 Force max component initial, final = 0.182433 5.62182e-13 Final line search alpha, max atom move = 1 5.62182e-13 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96358 | 0.96358 | 0.96358 | 0.0 | 88.39 Neigh | 0.018879 | 0.018879 | 0.018879 | 0.0 | 1.73 Comm | 0.025281 | 0.025281 | 0.025281 | 0.0 | 2.32 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.02 Modify | 0.00090647 | 0.00090647 | 0.00090647 | 0.0 | 0.08 Other | | 0.08136 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 34 Dangerous builds = 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 : 1100415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100415 -410.19042 -410.19042 41.492256 21.928479 23.792473 78.755816 -410.19042 0 1100500 -410.19045 -410.19045 -1.5634777 -1.2324693 -1.6002802 -1.8576836 -410.19045 0 1100600 -410.19045 -410.19045 -1.4146277 -2.1837563 -0.40445504 -1.6556717 -410.19045 0 1100700 -410.19045 -410.19045 -1.122355 -1.5482412 -0.46889054 -1.3499333 -410.19045 0 1100800 -410.19045 -410.19045 -1.1968911 -1.7740774 -1.1976034 -0.61899248 -410.19045 0 1100900 -410.19045 -410.19045 0.010917161 -0.031737499 0.24143739 -0.17694841 -410.19045 0 1101000 -410.19045 -410.19045 -0.00037162439 0.00032741785 0.010290046 -0.011732337 -410.19045 0 1101100 -410.19045 -410.19045 -0.0020100854 -0.0050519579 -0.00034562297 -0.00063267542 -410.19045 0 1101200 -410.19045 -410.19045 1.9397204e-07 7.1060868e-08 3.6975441e-07 1.4110084e-07 -410.19045 0 1101300 -410.19045 -410.19045 -3.1164779e-09 -1.6794769e-09 -7.2517709e-09 -4.1818612e-10 -410.19045 0 1101323 -410.19045 -410.19045 -1.5824662e-08 -2.0327967e-08 1.0659846e-08 -3.7805865e-08 -410.19045 0 Loop time of 1.09769 on 1 procs for 908 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.190415457 -410.190452781 -410.190452781 Force two-norm initial, final = 0.0765732 3.82236e-11 Force max component initial, final = 0.0674104 3.23598e-11 Final line search alpha, max atom move = 1 3.23598e-11 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96543 | 0.96543 | 0.96543 | 0.0 | 87.95 Neigh | 0.0072384 | 0.0072384 | 0.0072384 | 0.0 | 0.66 Comm | 0.038253 | 0.038253 | 0.038253 | 0.0 | 3.48 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.00096011 | 0.00096011 | 0.00096011 | 0.0 | 0.09 Other | | 0.08561 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 16 Dangerous builds = 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 : 1101323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101323 -410.19602 -410.19602 -38.197298 -9.352205 -27.943909 -77.295781 -410.19602 0 1101400 -410.19606 -410.19606 -2.5026034 -3.8363017 -3.1576154 -0.513893 -410.19606 0 1101500 -410.19606 -410.19606 -0.84657172 -1.8011618 0.88617782 -1.6247311 -410.19606 0 1101600 -410.19606 -410.19606 -0.4825448 0.48867235 -0.57567388 -1.3606329 -410.19606 0 1101700 -410.19606 -410.19606 -0.83492369 -0.69409912 -1.3742821 -0.43638984 -410.19606 0 1101800 -410.19606 -410.19606 -0.0020591775 -0.091361976 0.1084644 -0.023279957 -410.19606 0 1101900 -410.19606 -410.19606 0.00024301679 0.00029062297 0.0002004506 0.00023797679 -410.19606 0 1102000 -410.19606 -410.19606 9.6739329e-08 3.3413689e-06 -4.1382163e-06 1.0870655e-06 -410.19606 0 1102100 -410.19606 -410.19606 2.6359793e-09 3.7639778e-09 3.9064271e-10 3.7533175e-09 -410.19606 0 1102164 -410.19606 -410.19606 1.0294883e-09 2.4931091e-09 4.5223354e-10 1.4312217e-10 -410.19606 0 Loop time of 0.946652 on 1 procs for 841 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.19601805 -410.196062074 -410.196062074 Force two-norm initial, final = 0.0757028 3.76819e-12 Force max component initial, final = 0.0661629 2.13397e-12 Final line search alpha, max atom move = 1 2.13397e-12 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82453 | 0.82453 | 0.82453 | 0.0 | 87.10 Neigh | 0.0078568 | 0.0078568 | 0.0078568 | 0.0 | 0.83 Comm | 0.025994 | 0.025994 | 0.025994 | 0.0 | 2.75 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00096655 | 0.00096655 | 0.00096655 | 0.0 | 0.10 Other | | 0.08714 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 16 Dangerous builds = 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 : 1102164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102164 -410.21362 -410.21362 -75.239279 49.33233 -71.4653 -203.58487 -410.21362 0 1102200 -410.21383 -410.21383 6.9485319 1.9842397 8.2960867 10.565269 -410.21383 0 1102300 -410.21384 -410.21384 1.0049878 2.5390918 0.26795623 0.20791523 -410.21384 0 1102400 -410.21384 -410.21384 0.13540984 0.21333017 0.025918392 0.16698097 -410.21384 0 1102500 -410.21384 -410.21384 0.38005475 0.24605911 0.87962767 0.014477477 -410.21384 0 1102600 -410.21384 -410.21384 0.017118646 0.022905472 0.050898076 -0.02244761 -410.21384 0 1102700 -410.21384 -410.21384 0.0093463835 -0.039316146 0.024271556 0.04308374 -410.21384 0 1102800 -410.21384 -410.21384 0.23718391 0.2820632 0.15708961 0.27239892 -410.21384 0 1102900 -410.21384 -410.21384 0.011616555 0.04354946 -0.029341627 0.020641831 -410.21384 0 1103000 -410.21384 -410.21384 4.8682186e-05 -0.0016863026 -0.0011143265 0.0029466756 -410.21384 0 1103100 -410.21384 -410.21384 1.1533641e-05 1.146479e-05 1.1837963e-05 1.1298171e-05 -410.21384 0 1103200 -410.21384 -410.21384 5.3546299e-08 -8.8527647e-07 4.3699169e-06 -3.3240016e-06 -410.21384 0 1103300 -410.21384 -410.21384 3.3483275e-08 -1.342762e-09 4.3525158e-08 5.8267428e-08 -410.21384 0 1103400 -410.21384 -410.21384 -1.7903899e-10 2.1318063e-08 -1.4204351e-08 -7.650829e-09 -410.21384 0 1103500 -410.21384 -410.21384 -9.5935567e-10 1.0698621e-09 -1.7223066e-09 -2.2256225e-09 -410.21384 0 1103584 -410.21384 -410.21384 3.6848471e-09 -1.6004507e-10 6.389869e-09 4.8247172e-09 -410.21384 0 Loop time of 1.43068 on 1 procs for 1420 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 = -410.213621913 -410.213838932 -410.213838932 Force two-norm initial, final = 0.19834 6.95031e-12 Force max component initial, final = 0.174257 5.46912e-12 Final line search alpha, max atom move = 1 5.46912e-12 Iterations, force evaluations = 1420 2840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2409 | 1.2409 | 1.2409 | 0.0 | 86.73 Neigh | 0.022563 | 0.022563 | 0.022563 | 0.0 | 1.58 Comm | 0.039637 | 0.039637 | 0.039637 | 0.0 | 2.77 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.02 Modify | 0.0013874 | 0.0013874 | 0.0013874 | 0.0 | 0.10 Other | | 0.1259 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 44 Dangerous builds = 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 : 1103584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103584 -410.24137 -410.24137 -110.91411 110.68498 -120.5906 -322.8367 -410.24137 0 1103600 -410.24186 -410.24186 -8.1075807 2.4631079 -72.456003 45.670153 -410.24186 0 1103700 -410.24192 -410.24192 -12.029875 -14.971464 -8.78421 -12.33395 -410.24192 0 1103800 -410.24192 -410.24192 0.063720608 0.036153081 -0.55728434 0.71229309 -410.24192 0 1103900 -410.24192 -410.24192 0.081635602 0.0075136176 0.43816439 -0.2007712 -410.24192 0 1104000 -410.24192 -410.24192 0.08332244 0.13688694 0.12551874 -0.012438357 -410.24192 0 1104100 -410.24192 -410.24192 -0.00018156598 -7.9996487e-05 -0.00012251457 -0.00034218689 -410.24192 0 1104200 -410.24192 -410.24192 -1.9138142e-06 -2.5963726e-05 1.3147953e-05 7.0743296e-06 -410.24192 0 1104300 -410.24192 -410.24192 -4.1581321e-08 -4.5589642e-07 6.0852961e-07 -2.7737715e-07 -410.24192 0 1104400 -410.24192 -410.24192 -9.6072288e-08 -1.4164358e-07 -6.9987924e-08 -7.6585355e-08 -410.24192 0 1104415 -410.24192 -410.24192 -2.9671022e-09 -3.3930652e-09 5.9863849e-10 -6.10688e-09 -410.24192 0 Loop time of 0.809848 on 1 procs for 831 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.241374475 -410.241919607 -410.241919607 Force two-norm initial, final = 0.323142 1.82764e-11 Force max component initial, final = 0.276312 5.68546e-12 Final line search alpha, max atom move = 1 5.68546e-12 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69999 | 0.69999 | 0.69999 | 0.0 | 86.44 Neigh | 0.015428 | 0.015428 | 0.015428 | 0.0 | 1.91 Comm | 0.022836 | 0.022836 | 0.022836 | 0.0 | 2.82 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.00077057 | 0.00077057 | 0.00077057 | 0.0 | 0.10 Other | | 0.07064 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1104415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104415 -410.27873 -410.27873 -141.12895 164.18429 -164.17232 -423.39883 -410.27873 0 1104500 -410.27964 -410.27964 2.6256456 10.640626 -10.324911 7.5612221 -410.27964 0 1104600 -410.27965 -410.27965 -0.018074526 -3.26326 -2.7257646 5.934801 -410.27965 0 1104700 -410.27965 -410.27965 0.12353774 0.081202868 0.1629006 0.12650975 -410.27965 0 1104800 -410.27965 -410.27965 0.00093349856 0.0036884703 0.0056899696 -0.0065779442 -410.27965 0 1104900 -410.27965 -410.27965 2.9046675e-05 -4.9023873e-06 -3.9747864e-06 9.60172e-05 -410.27965 0 1105000 -410.27965 -410.27965 1.8443081e-07 2.5509026e-07 2.0886885e-07 8.9333306e-08 -410.27965 0 1105100 -410.27965 -410.27965 -1.2578979e-08 -8.7752047e-08 1.2743506e-07 -7.7419953e-08 -410.27965 0 1105200 -410.27965 -410.27965 -1.9297438e-08 -9.3556899e-09 -2.5559329e-08 -2.2977296e-08 -410.27965 0 1105221 -410.27965 -410.27965 3.7963529e-09 1.6484596e-08 3.928808e-09 -9.0243456e-09 -410.27965 0 Loop time of 0.833682 on 1 procs for 806 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 = -410.278732025 -410.279651996 -410.279651996 Force two-norm initial, final = 0.429873 1.66112e-11 Force max component initial, final = 0.362348 1.4104e-11 Final line search alpha, max atom move = 1 1.4104e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71044 | 0.71044 | 0.71044 | 0.0 | 85.22 Neigh | 0.025261 | 0.025261 | 0.025261 | 0.0 | 3.03 Comm | 0.023967 | 0.023967 | 0.023967 | 0.0 | 2.87 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00083637 | 0.00083637 | 0.00083637 | 0.0 | 0.10 Other | | 0.07301 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1105221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105221 -410.32268 -410.32268 -84.679116 282.66631 -176.62416 -360.0795 -410.32268 0 1105300 -410.32363 -410.32363 0.90258134 1.0836768 -8.3159757 9.9400429 -410.32363 0 1105400 -410.32363 -410.32363 -2.7333182 -0.050220004 -5.2344188 -2.915316 -410.32363 0 1105500 -410.32363 -410.32363 -0.10227952 -0.092731854 -0.21746683 0.0033601308 -410.32363 0 1105600 -410.32363 -410.32363 0.20104117 0.22413355 0.18696223 0.19202771 -410.32363 0 1105700 -410.32363 -410.32363 0.0023987432 0.0047137025 0.0029977968 -0.0005152696 -410.32363 0 1105800 -410.32363 -410.32363 4.7165917e-05 -0.00014322552 0.00020262129 8.2101984e-05 -410.32363 0 1105900 -410.32363 -410.32363 -8.727016e-07 2.0803104e-06 -6.2292503e-06 1.5308351e-06 -410.32363 0 1106000 -410.32363 -410.32363 -3.6502831e-09 3.5876097e-09 1.0854417e-08 -2.5392876e-08 -410.32363 0 1106100 -410.32363 -410.32363 2.3686307e-09 3.3141364e-09 -1.2490104e-09 5.0407661e-09 -410.32363 0 1106155 -410.32363 -410.32363 1.734765e-09 2.455512e-09 1.4726053e-09 1.2761777e-09 -410.32363 0 Loop time of 1.08789 on 1 procs for 934 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.322683445 -410.323634091 -410.323634091 Force two-norm initial, final = 0.437863 3.36451e-12 Force max component initial, final = 0.308122 2.10056e-12 Final line search alpha, max atom move = 1 2.10056e-12 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96073 | 0.96073 | 0.96073 | 0.0 | 88.31 Neigh | 0.010989 | 0.010989 | 0.010989 | 0.0 | 1.01 Comm | 0.02727 | 0.02727 | 0.02727 | 0.0 | 2.51 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.02 Modify | 0.00096679 | 0.00096679 | 0.00096679 | 0.0 | 0.09 Other | | 0.08777 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1106155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106155 -410.3691 -410.3691 -136.81045 287.51474 -210.32966 -487.61642 -410.3691 0 1106200 -410.37041 -410.37041 25.238593 2.5685989 7.3900293 65.757151 -410.37041 0 1106300 -410.3705 -410.3705 -1.0516941 0.27136302 5.4883977 -8.914843 -410.3705 0 1106400 -410.3705 -410.3705 0.13259478 0.16758739 -0.32924331 0.55944027 -410.3705 0 1106500 -410.3705 -410.3705 0.053145209 0.051529542 0.05229776 0.055608326 -410.3705 0 1106600 -410.3705 -410.3705 -0.021872862 -0.029760395 -0.025197359 -0.010660831 -410.3705 0 1106700 -410.3705 -410.3705 -0.0017834935 0.0012962437 -0.0047666993 -0.0018800249 -410.3705 0 1106717 -410.3705 -410.3705 0.0015085335 -0.0017195529 -0.00070357576 0.0069487293 -410.3705 0 Loop time of 0.595473 on 1 procs for 562 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 = -410.369104246 -410.370499746 -410.370499746 Force two-norm initial, final = 0.534712 6.29254e-06 Force max component initial, final = 0.417222 5.94635e-06 Final line search alpha, max atom move = 1 5.94635e-06 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49276 | 0.49276 | 0.49276 | 0.0 | 82.75 Neigh | 0.033529 | 0.033529 | 0.033529 | 0.0 | 5.63 Comm | 0.01785 | 0.01785 | 0.01785 | 0.0 | 3.00 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00058222 | 0.00058222 | 0.00058222 | 0.0 | 0.10 Other | | 0.05064 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 72 Dangerous builds = 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 : 1106717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106717 -410.4148 -410.4148 -150.58685 300.3609 -240.01324 -512.1082 -410.4148 0 1106800 -410.41611 -410.41611 0.38803331 0.11405108 1.1446101 -0.094561264 -410.41611 0 1106900 -410.41612 -410.41612 -0.34620716 -0.44024013 -0.16812861 -0.43025275 -410.41612 0 1107000 -410.41612 -410.41612 -0.12170082 -0.026942542 -0.15566801 -0.18249192 -410.41612 0 1107100 -410.41612 -410.41612 -1.5117714 -1.3687384 -0.93592192 -2.230654 -410.41612 0 1107200 -410.41612 -410.41612 0.0026470365 0.0043529751 -0.0017561126 0.005344247 -410.41612 0 1107300 -410.41612 -410.41612 -0.00063162373 -0.0023993839 -0.0024141851 0.0029186978 -410.41612 0 1107400 -410.41612 -410.41612 -0.00043862607 -0.00048354463 -0.00052403625 -0.00030829734 -410.41612 0 1107500 -410.41612 -410.41612 3.5060935e-09 3.0024437e-08 1.6975864e-07 -1.8926479e-07 -410.41612 0 1107580 -410.41612 -410.41612 2.2605548e-09 1.401772e-08 4.2379242e-10 -7.6598486e-09 -410.41612 0 Loop time of 0.826828 on 1 procs for 863 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 = -410.414795877 -410.416117386 -410.416117386 Force two-norm initial, final = 0.564117 1.38284e-11 Force max component initial, final = 0.43812 1.19875e-11 Final line search alpha, max atom move = 1 1.19875e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71116 | 0.71116 | 0.71116 | 0.0 | 86.01 Neigh | 0.018284 | 0.018284 | 0.018284 | 0.0 | 2.21 Comm | 0.023424 | 0.023424 | 0.023424 | 0.0 | 2.83 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00082517 | 0.00082517 | 0.00082517 | 0.0 | 0.10 Other | | 0.07297 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1107580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107580 -410.45274 -410.45274 -109.37696 323.24947 -258.98469 -392.39564 -410.45274 0 1107600 -410.45352 -410.45352 -1.4068638 -12.843099 -72.99903 81.621537 -410.45352 0 1107700 -410.45361 -410.45361 -2.7776866 -1.5577893 -3.2543144 -3.5209559 -410.45361 0 1107800 -410.45362 -410.45362 0.0015455216 -0.12104677 -0.076578255 0.20226159 -410.45362 0 1107900 -410.45362 -410.45362 0.2063997 0.17528249 0.2168961 0.22702051 -410.45362 0 1108000 -410.45362 -410.45362 -0.0010867515 0.0054823112 -0.0037417646 -0.0050008011 -410.45362 0 1108037 -410.45362 -410.45362 3.7282084e-06 8.7904061e-06 1.1055275e-05 -8.6610561e-06 -410.45362 0 Loop time of 0.449444 on 1 procs for 457 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.452744229 -410.453615485 -410.453615485 Force two-norm initial, final = 0.500154 3.02463e-08 Force max component initial, final = 0.335662 9.45785e-09 Final line search alpha, max atom move = 1 9.45785e-09 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37292 | 0.37292 | 0.37292 | 0.0 | 82.97 Neigh | 0.025146 | 0.025146 | 0.025146 | 0.0 | 5.59 Comm | 0.013485 | 0.013485 | 0.013485 | 0.0 | 3.00 Output | 7.4387e-05 | 7.4387e-05 | 7.4387e-05 | 0.0 | 0.02 Modify | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.09 Other | | 0.03742 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 56 Dangerous builds = 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 : 1108037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108037 -410.47528 -410.47528 -59.409004 305.32349 -257.96126 -225.58924 -410.47528 0 1108100 -410.47563 -410.47563 -12.556551 0.24401199 -3.974712 -33.938953 -410.47563 0 1108200 -410.47564 -410.47564 1.50632 1.3957586 0.16133926 2.9618622 -410.47564 0 1108300 -410.47564 -410.47564 -0.28150436 -0.65679026 0.039573704 -0.22729651 -410.47564 0 1108400 -410.47564 -410.47564 0.15669584 0.53716841 -0.12564355 0.05856264 -410.47564 0 1108478 -410.47564 -410.47564 0.034509004 0.035077004 -0.0018086252 0.070258632 -410.47564 0 Loop time of 0.435688 on 1 procs for 441 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 = -410.475280373 -410.475637485 -410.475637485 Force two-norm initial, final = 0.398208 7.00988e-05 Force max component initial, final = 0.261155 6.00994e-05 Final line search alpha, max atom move = 1 6.00994e-05 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3749 | 0.3749 | 0.3749 | 0.0 | 86.05 Neigh | 0.009851 | 0.009851 | 0.009851 | 0.0 | 2.26 Comm | 0.012366 | 0.012366 | 0.012366 | 0.0 | 2.84 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00041962 | 0.00041962 | 0.00041962 | 0.0 | 0.10 Other | | 0.03808 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 1108478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108478 -410.47697 -410.47697 -22.322118 252.19878 -255.87739 -63.287745 -410.47697 0 1108500 -410.47704 -410.47704 1.13353 0.62400548 0.52267958 2.253905 -410.47704 0 1108600 -410.47704 -410.47704 0.10921457 0.22394537 0.087100294 0.016598046 -410.47704 0 1108700 -410.47704 -410.47704 0.061625001 0.65945291 -0.2785917 -0.1959862 -410.47704 0 1108800 -410.47704 -410.47704 0.0078143974 -0.0052509282 0.02014851 0.0085456101 -410.47704 0 1108900 -410.47704 -410.47704 0.0024225192 0.0096268189 -0.0081325334 0.0057732722 -410.47704 0 1109000 -410.47704 -410.47704 3.4510337e-05 4.5515942e-05 1.0427482e-05 4.7587588e-05 -410.47704 0 1109100 -410.47704 -410.47704 2.9339865e-07 6.6458571e-06 2.3224377e-06 -8.0880988e-06 -410.47704 0 1109200 -410.47704 -410.47704 9.0653405e-08 1.0105851e-07 -3.330959e-07 5.039976e-07 -410.47704 0 1109300 -410.47704 -410.47704 5.4611132e-09 -8.9562508e-09 1.2339447e-08 1.3000143e-08 -410.47704 0 1109331 -410.47704 -410.47704 -1.8175574e-09 -1.0593985e-09 -4.2824993e-09 -1.1077457e-10 -410.47704 0 Loop time of 0.828865 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 = -410.47697333 -410.477042226 -410.477042226 Force two-norm initial, final = 0.312559 6.474e-12 Force max component initial, final = 0.218851 3.66352e-12 Final line search alpha, max atom move = 1 3.66352e-12 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72665 | 0.72665 | 0.72665 | 0.0 | 87.67 Neigh | 0.0031018 | 0.0031018 | 0.0031018 | 0.0 | 0.37 Comm | 0.023061 | 0.023061 | 0.023061 | 0.0 | 2.78 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.02 Modify | 0.00091529 | 0.00091529 | 0.00091529 | 0.0 | 0.11 Other | | 0.07496 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1109331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109331 -410.45487 -410.45487 50.257666 187.2024 -226.253 189.8236 -410.45487 0 1109400 -410.45523 -410.45523 4.3009775 -4.4374149 17.076588 0.26375927 -410.45523 0 1109500 -410.45524 -410.45524 3.8555333 -1.6098378 5.8062209 7.3702168 -410.45524 0 1109600 -410.45524 -410.45524 2.1548244 0.2823936 5.1020507 1.0800288 -410.45524 0 1109700 -410.45524 -410.45524 4.2359736 10.711111 0.1975368 1.7992732 -410.45524 0 1109800 -410.45524 -410.45524 -0.035067132 0.03998299 0.035285432 -0.18046982 -410.45524 0 1109900 -410.45524 -410.45524 -0.015993099 -0.019035252 -0.017052886 -0.011891158 -410.45524 0 1110000 -410.45524 -410.45524 -0.0027167076 -0.012640438 -0.0073984266 0.011888742 -410.45524 0 1110018 -410.45524 -410.45524 -0.010144937 -0.0042788469 -0.013269033 -0.012886932 -410.45524 0 Loop time of 0.653767 on 1 procs for 687 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.454873422 -410.455244027 -410.455244027 Force two-norm initial, final = 0.307651 1.7094e-05 Force max component initial, final = 0.19351 1.13514e-05 Final line search alpha, max atom move = 1 1.13514e-05 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55926 | 0.55926 | 0.55926 | 0.0 | 85.54 Neigh | 0.018323 | 0.018323 | 0.018323 | 0.0 | 2.80 Comm | 0.018756 | 0.018756 | 0.018756 | 0.0 | 2.87 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.0006268 | 0.0006268 | 0.0006268 | 0.0 | 0.10 Other | | 0.05669 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 40 Dangerous builds = 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 : 1110018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110018 -410.40817 -410.40817 169.08035 127.7497 -176.37923 555.87059 -410.40817 0 1110100 -410.40957 -410.40957 -4.0139694 -3.0111082 -5.1865742 -3.8442257 -410.40957 0 1110200 -410.40959 -410.40959 -0.58479069 -1.1114957 -1.6898332 1.0469568 -410.40959 0 1110300 -410.40959 -410.40959 0.83692108 0.83116883 0.86278593 0.81680849 -410.40959 0 1110400 -410.40959 -410.40959 0.046243565 -0.47816106 0.22170707 0.39518469 -410.40959 0 1110500 -410.40959 -410.40959 0.00039279135 0.0011223219 -0.00022132634 0.00027737853 -410.40959 0 1110600 -410.40959 -410.40959 0.00018417384 0.00017687289 -0.00027077798 0.00064642663 -410.40959 0 1110700 -410.40959 -410.40959 5.3494438e-07 -2.0013539e-07 7.0795995e-07 1.0970086e-06 -410.40959 0 1110800 -410.40959 -410.40959 2.0806388e-08 4.0769756e-09 2.5750989e-08 3.2591201e-08 -410.40959 0 1110900 -410.40959 -410.40959 -7.3871661e-09 -8.7284551e-09 -7.6006612e-09 -5.8323819e-09 -410.40959 0 1110936 -410.40959 -410.40959 4.8140468e-10 2.9406463e-11 -9.0756282e-11 1.5055639e-09 -410.40959 0 Loop time of 0.94218 on 1 procs for 918 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.408167692 -410.409591956 -410.409591956 Force two-norm initial, final = 0.531349 1.97639e-12 Force max component initial, final = 0.475447 1.28756e-12 Final line search alpha, max atom move = 1 1.28756e-12 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80351 | 0.80351 | 0.80351 | 0.0 | 85.28 Neigh | 0.026429 | 0.026429 | 0.026429 | 0.0 | 2.81 Comm | 0.027481 | 0.027481 | 0.027481 | 0.0 | 2.92 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00095391 | 0.00095391 | 0.00095391 | 0.0 | 0.10 Other | | 0.08365 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 52 Dangerous builds = 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 : 1110936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110936 -410.33943 -410.33943 233.17935 49.277272 -107.11099 757.37177 -410.33943 0 1111000 -410.34223 -410.34223 -28.63542 -62.757579 -8.2489465 -14.899734 -410.34223 0 1111100 -410.34228 -410.34228 -0.41278743 -0.4368528 -0.18372164 -0.61778784 -410.34228 0 1111200 -410.34228 -410.34228 -0.00032110064 0.014695482 -0.010122375 -0.0055364086 -410.34228 0 1111300 -410.34228 -410.34228 0.00011557188 -0.00010861497 -0.00013260851 0.00058793912 -410.34228 0 1111400 -410.34228 -410.34228 8.665142e-09 -4.588658e-08 -3.516272e-08 1.0704473e-07 -410.34228 0 1111500 -410.34228 -410.34228 4.8274877e-09 6.6753923e-09 1.2936403e-08 -5.1293318e-09 -410.34228 0 1111600 -410.34228 -410.34228 -6.4920497e-09 -7.9289556e-09 -6.9773499e-09 -4.5698437e-09 -410.34228 0 1111700 -410.34228 -410.34228 6.0619132e-09 2.217451e-08 2.202438e-09 -6.1912086e-09 -410.34228 0 1111728 -410.34228 -410.34228 2.6362525e-09 7.1955747e-09 -3.9884057e-09 4.7015884e-09 -410.34228 0 Loop time of 0.795306 on 1 procs for 792 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 = -410.339429066 -410.342279892 -410.342279892 Force two-norm initial, final = 0.690643 8.75022e-12 Force max component initial, final = 0.64788 6.15695e-12 Final line search alpha, max atom move = 1 6.15695e-12 Iterations, force evaluations = 792 1583 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68195 | 0.68195 | 0.68195 | 0.0 | 85.75 Neigh | 0.020121 | 0.020121 | 0.020121 | 0.0 | 2.53 Comm | 0.022632 | 0.022632 | 0.022632 | 0.0 | 2.85 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00077629 | 0.00077629 | 0.00077629 | 0.0 | 0.10 Other | | 0.06968 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 Neighbor list builds = 42 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1111728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111728 -410.25529 -410.25529 285.38902 -35.565328 -64.496047 956.22842 -410.25529 0 1111800 -410.25963 -410.25963 -7.0975986 -5.6164444 -18.912516 3.236165 -410.25963 0 1111900 -410.25965 -410.25965 2.2331892 1.454337 4.8433334 0.40189728 -410.25965 0 1112000 -410.25965 -410.25965 -0.059844324 -0.062678008 0.006620247 -0.12347521 -410.25965 0 1112100 -410.25965 -410.25965 0.62769965 0.74291759 0.69710693 0.44307445 -410.25965 0 1112200 -410.25965 -410.25965 0.0079609466 -0.022093578 -0.0027431832 0.048719601 -410.25965 0 1112300 -410.25965 -410.25965 -0.003199385 -0.011788096 -0.0069777033 0.0091676442 -410.25965 0 1112400 -410.25965 -410.25965 -0.002637296 -0.0037427583 -0.0028798468 -0.0012892829 -410.25965 0 1112500 -410.25965 -410.25965 -4.9089829e-06 -7.9657882e-08 -8.4917928e-06 -6.1554979e-06 -410.25965 0 1112600 -410.25965 -410.25965 -1.4377121e-07 -2.3527712e-07 -2.761178e-07 8.0081285e-08 -410.25965 0 1112662 -410.25965 -410.25965 5.8300379e-09 5.3110168e-09 8.4877462e-09 3.6913507e-09 -410.25965 0 Loop time of 0.891468 on 1 procs for 934 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 = -410.255292763 -410.25964962 -410.25964962 Force two-norm initial, final = 0.863354 1.08908e-11 Force max component initial, final = 0.818135 7.26396e-12 Final line search alpha, max atom move = 1 7.26396e-12 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76263 | 0.76263 | 0.76263 | 0.0 | 85.55 Neigh | 0.026595 | 0.026595 | 0.026595 | 0.0 | 2.98 Comm | 0.025485 | 0.025485 | 0.025485 | 0.0 | 2.86 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.02 Modify | 0.00086522 | 0.00086522 | 0.00086522 | 0.0 | 0.10 Other | | 0.07571 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 Neighbor list builds = 65 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 : 1112662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112662 -410.16217 -410.16217 297.06491 -134.1642 -50.613469 1075.9724 -410.16217 0 1112700 -410.16724 -410.16724 11.831605 14.01661 22.338579 -0.8603732 -410.16724 0 1112800 -410.16749 -410.16749 -0.30615039 0.21884002 0.4219435 -1.5592347 -410.16749 0 1112900 -410.16749 -410.16749 -1.9063047 -0.32377784 -1.172064 -4.2230723 -410.16749 0 1113000 -410.16749 -410.16749 1.7054326 1.7672655 1.5456317 1.8034008 -410.16749 0 1113100 -410.16749 -410.16749 -0.038284221 0.024785301 -0.11857821 -0.021059752 -410.16749 0 1113200 -410.16749 -410.16749 5.1031541e-05 7.9967479e-05 3.2814657e-05 4.0312485e-05 -410.16749 0 1113300 -410.16749 -410.16749 -2.3851674e-09 -3.3078464e-09 7.7678558e-09 -1.1615512e-08 -410.16749 0 1113350 -410.16749 -410.16749 4.1622165e-08 2.9575453e-08 4.0456953e-08 5.4834088e-08 -410.16749 0 Loop time of 0.623063 on 1 procs for 688 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.162174943 -410.167491032 -410.167491032 Force two-norm initial, final = 0.975296 6.41517e-11 Force max component initial, final = 0.920801 4.69154e-11 Final line search alpha, max atom move = 1 4.69154e-11 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52484 | 0.52484 | 0.52484 | 0.0 | 84.24 Neigh | 0.029284 | 0.029284 | 0.029284 | 0.0 | 4.70 Comm | 0.01824 | 0.01824 | 0.01824 | 0.0 | 2.93 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.0005734 | 0.0005734 | 0.0005734 | 0.0 | 0.09 Other | | 0.05 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1113350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113350 -410.0664 -410.0664 317.88063 -176.18619 -7.3726209 1137.2007 -410.0664 0 1113400 -410.07206 -410.07206 20.461607 -131.06523 16.429232 176.02082 -410.07206 0 1113500 -410.07222 -410.07222 0.18301986 0.47998722 0.3630362 -0.29396386 -410.07222 0 1113600 -410.07222 -410.07222 -0.67136343 -0.50559571 -1.9083974 0.39990281 -410.07222 0 1113700 -410.07222 -410.07222 -0.55729355 -0.075650709 -0.22984038 -1.3663896 -410.07222 0 1113800 -410.07222 -410.07222 -0.25331784 -0.18954725 0.00084641725 -0.5712527 -410.07222 0 1113900 -410.07222 -410.07222 -0.016352719 0.00022615023 -0.010922225 -0.038362082 -410.07222 0 1114000 -410.07222 -410.07222 -0.0005466316 -0.0013694016 9.6522703e-05 -0.00036701596 -410.07222 0 1114100 -410.07222 -410.07222 0.00057879515 0.00059477056 0.00061243476 0.00052918011 -410.07222 0 1114117 -410.07222 -410.07222 -2.1869354e-07 -4.0012938e-07 -5.762881e-08 -1.9832244e-07 -410.07222 0 Loop time of 0.77576 on 1 procs for 767 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 = -410.066400935 -410.072221559 -410.072221559 Force two-norm initial, final = 1.03257 1.41388e-09 Force max component initial, final = 0.973445 3.42694e-10 Final line search alpha, max atom move = 1 3.42694e-10 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65212 | 0.65212 | 0.65212 | 0.0 | 84.06 Neigh | 0.033777 | 0.033777 | 0.033777 | 0.0 | 4.35 Comm | 0.022914 | 0.022914 | 0.022914 | 0.0 | 2.95 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00073504 | 0.00073504 | 0.00073504 | 0.0 | 0.09 Other | | 0.06607 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1114117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114117 -409.97415 -409.97415 334.14926 -192.51696 55.88496 1139.0798 -409.97415 0 1114200 -409.97988 -409.97988 2.1894521 -16.515722 8.940924 14.143154 -409.97988 0 1114300 -409.97992 -409.97992 0.277648 0.13701996 0.8974681 -0.20154405 -409.97992 0 1114400 -409.97992 -409.97992 -0.11814657 -0.12599807 -0.15733068 -0.071110973 -409.97992 0 1114500 -409.97992 -409.97992 0.0058763447 0.012769443 0.013101873 -0.008242282 -409.97992 0 1114600 -409.97992 -409.97992 -4.3487232e-05 7.0337296e-06 -6.0578523e-05 -7.6916903e-05 -409.97992 0 1114700 -409.97992 -409.97992 -4.6760511e-06 -2.2881833e-06 -6.3425005e-06 -5.3974694e-06 -409.97992 0 1114800 -409.97992 -409.97992 -1.4641472e-08 4.8519846e-08 -2.5338124e-08 -6.7106139e-08 -409.97992 0 1114900 -409.97992 -409.97992 -6.9259678e-10 -3.5661225e-09 -3.1696657e-10 1.8052987e-09 -409.97992 0 1114902 -409.97992 -409.97992 -1.8134437e-09 1.8407372e-09 -1.2613854e-10 -7.1549297e-09 -409.97992 0 Loop time of 0.844359 on 1 procs for 785 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.974149408 -409.979924152 -409.979924152 Force two-norm initial, final = 1.0365 6.89578e-12 Force max component initial, final = 0.975337 6.12531e-12 Final line search alpha, max atom move = 1 6.12531e-12 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71007 | 0.71007 | 0.71007 | 0.0 | 84.10 Neigh | 0.035075 | 0.035075 | 0.035075 | 0.0 | 4.15 Comm | 0.024656 | 0.024656 | 0.024656 | 0.0 | 2.92 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00082278 | 0.00082278 | 0.00082278 | 0.0 | 0.10 Other | | 0.07357 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 75 Dangerous builds = 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 : 1114902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114902 -410.00779 -410.00779 -130.10288 -19.492028 43.903215 -414.71983 -410.00779 0 1115000 -410.00844 -410.00844 7.5517978 8.6969484 2.2758056 11.682639 -410.00844 0 1115100 -410.00844 -410.00844 0.47039942 1.8563492 -0.17264223 -0.27250869 -410.00844 0 1115200 -410.00844 -410.00844 0.15313547 0.20597185 -0.58159529 0.83502985 -410.00844 0 1115300 -410.00844 -410.00844 -1.8022054 -3.4393703 -1.6012987 -0.36594732 -410.00844 0 1115400 -410.00844 -410.00844 -0.025007566 0.10863765 -0.15861424 -0.025046107 -410.00844 0 1115500 -410.00844 -410.00844 0.0006124785 0.00062272952 0.00064120923 0.00057349676 -410.00844 0 1115510 -410.00844 -410.00844 -4.7452713e-05 -3.1837287e-05 -9.4415112e-05 -1.6105739e-05 -410.00844 0 Loop time of 0.640603 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 = -410.007790316 -410.008444527 -410.008444527 Force two-norm initial, final = 0.369346 1.84476e-07 Force max component initial, final = 0.355222 8.08565e-08 Final line search alpha, max atom move = 1 8.08565e-08 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54456 | 0.54456 | 0.54456 | 0.0 | 85.01 Neigh | 0.020292 | 0.020292 | 0.020292 | 0.0 | 3.17 Comm | 0.018658 | 0.018658 | 0.018658 | 0.0 | 2.91 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 0.09 Other | | 0.05636 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 50 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1115510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115510 -409.9196 -409.9196 298.18423 -174.09566 31.436926 1037.2114 -409.9196 0 1115600 -409.92457 -409.92457 -2.4526191 -5.5792316 -2.5810938 0.80246799 -409.92457 0 1115700 -409.9246 -409.9246 0.45002491 -1.676609 3.1994816 -0.17279788 -409.9246 0 1115800 -409.9246 -409.9246 -0.3932842 -0.4921198 -0.62257304 -0.065159754 -409.9246 0 1115900 -409.9246 -409.9246 0.20725167 0.22820965 0.19904525 0.19450012 -409.9246 0 1116000 -409.9246 -409.9246 3.2898672e-05 0.002704536 -0.0012553105 -0.0013505295 -409.9246 0 1116100 -409.9246 -409.9246 3.434226e-06 0.00035312122 -0.00014986539 -0.00019295315 -409.9246 0 1116103 -409.9246 -409.9246 -2.123042e-05 -1.7012224e-05 -1.1066701e-05 -3.5612334e-05 -409.9246 0 Loop time of 0.653344 on 1 procs for 593 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.919601962 -409.924596168 -409.924596168 Force two-norm initial, final = 0.942691 9.6301e-08 Force max component initial, final = 0.888301 3.04948e-08 Final line search alpha, max atom move = 1 3.04948e-08 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54036 | 0.54036 | 0.54036 | 0.0 | 82.71 Neigh | 0.036695 | 0.036695 | 0.036695 | 0.0 | 5.62 Comm | 0.019598 | 0.019598 | 0.019598 | 0.0 | 3.00 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00061584 | 0.00061584 | 0.00061584 | 0.0 | 0.09 Other | | 0.05594 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 76 Dangerous builds = 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 : 1116103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116103 -409.84755 -409.84755 238.39825 -202.30991 -20.87517 938.37981 -409.84755 0 1116200 -409.85147 -409.85147 -12.332036 -5.9506347 -32.843047 1.7975743 -409.85147 0 1116300 -409.8515 -409.8515 -3.0196897 -1.3172344 -3.0874471 -4.6543877 -409.8515 0 1116400 -409.8515 -409.8515 -0.0092802429 0.015160598 -0.0089117293 -0.034089597 -409.8515 0 1116500 -409.8515 -409.8515 0.0001480988 -0.00036107485 0.0004282543 0.00037711694 -409.8515 0 1116600 -409.8515 -409.8515 2.3631899e-07 3.8537212e-07 -3.3132532e-08 3.5671739e-07 -409.8515 0 1116617 -409.8515 -409.8515 -5.274894e-07 -4.7784906e-07 -5.8915894e-07 -5.154602e-07 -409.8515 0 Loop time of 0.566776 on 1 procs for 514 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.847553253 -409.851496079 -409.851496079 Force two-norm initial, final = 0.857267 7.90295e-10 Force max component initial, final = 0.803917 5.04864e-10 Final line search alpha, max atom move = 1 5.04864e-10 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46608 | 0.46608 | 0.46608 | 0.0 | 82.23 Neigh | 0.033667 | 0.033667 | 0.033667 | 0.0 | 5.94 Comm | 0.017378 | 0.017378 | 0.017378 | 0.0 | 3.07 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00056076 | 0.00056076 | 0.00056076 | 0.0 | 0.10 Other | | 0.04898 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 1116617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116617 -409.78699 -409.78699 198.90538 -187.17965 4.6421723 779.25362 -409.78699 0 1116700 -409.78959 -409.78959 4.6276894 0.74107837 8.5387042 4.6032856 -409.78959 0 1116800 -409.7896 -409.7896 0.29130916 0.2952232 0.86845468 -0.28975041 -409.7896 0 1116900 -409.7896 -409.7896 0.23628054 0.31933858 -0.083102658 0.47260571 -409.7896 0 1117000 -409.7896 -409.7896 -0.22791802 -0.34598725 -0.13000195 -0.20776488 -409.7896 0 1117100 -409.7896 -409.7896 0.0081783339 0.01320861 0.0084122738 0.0029141173 -409.7896 0 1117200 -409.7896 -409.7896 -0.00021728185 -0.00028820331 -0.00017618376 -0.00018745848 -409.7896 0 1117300 -409.7896 -409.7896 2.7786908e-06 3.7347818e-06 1.5041148e-06 3.0971758e-06 -409.7896 0 1117400 -409.7896 -409.7896 7.4986143e-08 1.3923097e-07 -4.4325285e-09 9.0159991e-08 -409.7896 0 1117472 -409.7896 -409.7896 -9.877491e-09 -3.7552464e-09 -1.1377657e-08 -1.449957e-08 -409.7896 0 Loop time of 0.858735 on 1 procs for 855 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.786985116 -409.789596573 -409.789596573 Force two-norm initial, final = 0.716402 1.72223e-11 Force max component initial, final = 0.667775 1.24238e-11 Final line search alpha, max atom move = 1 1.24238e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73742 | 0.73742 | 0.73742 | 0.0 | 85.87 Neigh | 0.021215 | 0.021215 | 0.021215 | 0.0 | 2.47 Comm | 0.024399 | 0.024399 | 0.024399 | 0.0 | 2.84 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00084257 | 0.00084257 | 0.00084257 | 0.0 | 0.10 Other | | 0.07472 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 43 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1117472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117472 -409.73733 -409.73733 172.80867 -144.78744 20.956177 642.25727 -409.73733 0 1117500 -409.739 -409.739 14.150494 32.529545 4.2488204 5.6731178 -409.739 0 1117600 -409.7391 -409.7391 0.42411368 -3.9238933 1.0542101 4.1420242 -409.7391 0 1117700 -409.7391 -409.7391 0.011147504 -0.12766827 0.066200521 0.094910261 -409.7391 0 1117800 -409.7391 -409.7391 0.0015019512 0.0075419774 0.0018686021 -0.0049047259 -409.7391 0 1117900 -409.7391 -409.7391 -0.001047834 -0.00087758515 -0.001084872 -0.0011810449 -409.7391 0 1118000 -409.7391 -409.7391 -3.6290708e-08 -5.6078386e-08 -1.0014752e-07 4.7353781e-08 -409.7391 0 1118085 -409.7391 -409.7391 3.9651698e-09 -3.2963312e-09 6.180728e-09 9.0111127e-09 -409.7391 0 Loop time of 0.615356 on 1 procs for 613 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 = -409.73733292 -409.73910441 -409.73910441 Force two-norm initial, final = 0.588687 1.64796e-11 Force max component initial, final = 0.550491 7.72296e-12 Final line search alpha, max atom move = 1 7.72296e-12 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52586 | 0.52586 | 0.52586 | 0.0 | 85.46 Neigh | 0.019274 | 0.019274 | 0.019274 | 0.0 | 3.13 Comm | 0.017488 | 0.017488 | 0.017488 | 0.0 | 2.84 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00060964 | 0.00060964 | 0.00060964 | 0.0 | 0.10 Other | | 0.05202 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19538 ave 19538 max 19538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19538 Ave neighs/atom = 168.431 Neighbor list builds = 49 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 : 1118085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118085 -409.69975 -409.69975 132.28408 -105.28625 16.241046 485.89746 -409.69975 0 1118100 -409.70062 -409.70062 52.487803 201.51083 -57.974759 13.927344 -409.70062 0 1118200 -409.70077 -409.70077 -0.24942728 -1.2347575 -3.6437724 4.1302481 -409.70077 0 1118300 -409.70077 -409.70077 -0.037622443 -0.073155421 0.01459967 -0.054311578 -409.70077 0 1118400 -409.70077 -409.70077 -0.013258335 -0.049871718 0.054631608 -0.044534896 -409.70077 0 1118500 -409.70077 -409.70077 -0.023566303 -0.056688738 -0.070061284 0.056051113 -409.70077 0 1118546 -409.70077 -409.70077 -0.00045766179 -0.0004871281 -0.00058430767 -0.0003015496 -409.70077 0 Loop time of 0.510547 on 1 procs for 461 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.699746444 -409.700768387 -409.700768387 Force two-norm initial, final = 0.444582 8.96714e-07 Force max component initial, final = 0.416548 5.00975e-07 Final line search alpha, max atom move = 1 5.00975e-07 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42569 | 0.42569 | 0.42569 | 0.0 | 83.38 Neigh | 0.024844 | 0.024844 | 0.024844 | 0.0 | 4.87 Comm | 0.015053 | 0.015053 | 0.015053 | 0.0 | 2.95 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00056624 | 0.00056624 | 0.00056624 | 0.0 | 0.11 Other | | 0.04427 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 50 Dangerous builds = 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 : 1118546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118546 -409.67451 -409.67451 89.203818 -64.943603 10.932862 321.6222 -409.67451 0 1118600 -409.67495 -409.67495 4.9672896 -8.584426 -6.2643644 29.750659 -409.67495 0 1118700 -409.67497 -409.67497 -0.51595024 -3.4132919 -0.15011995 2.0155612 -409.67497 0 1118800 -409.67497 -409.67497 -0.058755313 0.091682874 -0.13511501 -0.1328338 -409.67497 0 1118900 -409.67497 -409.67497 -0.086522102 -0.15284028 -0.018487063 -0.088238964 -409.67497 0 1119000 -409.67497 -409.67497 0.00046803394 0.00062242193 0.00019284606 0.00058883383 -409.67497 0 1119100 -409.67497 -409.67497 3.8447727e-07 -2.5308893e-05 -1.6037062e-05 4.2499386e-05 -409.67497 0 1119200 -409.67497 -409.67497 -2.2057933e-06 -4.1960371e-06 -8.6875764e-07 -1.552585e-06 -409.67497 0 1119300 -409.67497 -409.67497 4.1575944e-08 2.8619631e-08 5.4141474e-08 4.1966728e-08 -409.67497 0 1119400 -409.67497 -409.67497 -1.1525732e-08 -8.0399115e-09 -3.4116393e-08 7.5791093e-09 -409.67497 0 1119498 -409.67497 -409.67497 -3.4182664e-10 -1.2204615e-09 7.3982932e-10 -5.4484778e-10 -409.67497 0 Loop time of 0.963803 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 = -409.674512274 -409.674971997 -409.674971997 Force two-norm initial, final = 0.293615 2.02624e-12 Force max component initial, final = 0.275758 1.04657e-12 Final line search alpha, max atom move = 1 1.04657e-12 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83702 | 0.83702 | 0.83702 | 0.0 | 86.85 Neigh | 0.014184 | 0.014184 | 0.014184 | 0.0 | 1.47 Comm | 0.026825 | 0.026825 | 0.026825 | 0.0 | 2.78 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00091243 | 0.00091243 | 0.00091243 | 0.0 | 0.09 Other | | 0.0847 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 32 Dangerous builds = 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 : 1119498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119498 -409.66267 -409.66267 89.159031 78.508337 4.8508446 184.11791 -409.66267 0 1119500 -409.66268 -409.66268 -4.5786611 8.1522436 16.435635 -38.323862 -409.66268 0 1119600 -409.66283 -409.66283 -2.2633268 -1.0390244 -3.0646249 -2.6863311 -409.66283 0 1119700 -409.66283 -409.66283 -0.018130805 1.6861969 -0.60370911 -1.1368802 -409.66283 0 1119800 -409.66283 -409.66283 -0.061993299 0.34209554 -0.26297738 -0.26509806 -409.66283 0 1119900 -409.66283 -409.66283 0.009699786 0.016302939 0.026223623 -0.013427204 -409.66283 0 1120000 -409.66283 -409.66283 0.00041939466 0.0012483138 0.00048477282 -0.00047490265 -409.66283 0 1120100 -409.66283 -409.66283 1.0649267e-06 6.4255911e-06 -5.5108151e-06 2.280004e-06 -409.66283 0 1120200 -409.66283 -409.66283 3.8150453e-07 -6.9696441e-08 1.9914046e-07 1.0150696e-06 -409.66283 0 1120224 -409.66283 -409.66283 6.6872289e-08 -5.167755e-08 -1.5199467e-07 4.0428909e-07 -409.66283 0 Loop time of 0.76146 on 1 procs for 726 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.662668079 -409.662827281 -409.662827281 Force two-norm initial, final = 0.178479 3.74163e-10 Force max component initial, final = 0.157877 3.46677e-10 Final line search alpha, max atom move = 1 3.46677e-10 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65594 | 0.65594 | 0.65594 | 0.0 | 86.14 Neigh | 0.015159 | 0.015159 | 0.015159 | 0.0 | 1.99 Comm | 0.021575 | 0.021575 | 0.021575 | 0.0 | 2.83 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00076079 | 0.00076079 | 0.00076079 | 0.0 | 0.10 Other | | 0.06789 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4164 ave 4164 max 4164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19530 ave 19530 max 19530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19530 Ave neighs/atom = 168.362 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 : 1120224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120224 -409.66401 -409.66401 -7.9446117 -3.1851925 -2.6630006 -17.985642 -409.66401 0 1120300 -409.66402 -409.66402 -0.51841045 -4.0406713 -0.85303663 3.3384766 -409.66402 0 1120400 -409.66402 -409.66402 0.84969264 0.68864979 0.61313624 1.2472919 -409.66402 0 1120500 -409.66402 -409.66402 0.073140996 0.16976508 0.17991044 -0.13025254 -409.66402 0 1120600 -409.66402 -409.66402 0.018098816 0.051843377 0.01720485 -0.01475178 -409.66402 0 1120632 -409.66402 -409.66402 -0.045737866 -0.02229238 -0.11355284 -0.0013683803 -409.66402 0 Loop time of 0.408539 on 1 procs for 408 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.664010855 -409.664022613 -409.664022613 Force two-norm initial, final = 0.0205366 0.000120924 Force max component initial, final = 0.0154236 9.73765e-05 Final line search alpha, max atom move = 1 9.73765e-05 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35799 | 0.35799 | 0.35799 | 0.0 | 87.63 Neigh | 0.0032971 | 0.0032971 | 0.0032971 | 0.0 | 0.81 Comm | 0.011124 | 0.011124 | 0.011124 | 0.0 | 2.72 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.0003891 | 0.0003891 | 0.0003891 | 0.0 | 0.10 Other | | 0.03566 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1120632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120632 -409.67869 -409.67869 -90.293301 -52.833767 -10.167156 -207.87898 -409.67869 0 1120700 -409.67888 -409.67888 -1.1934082 -0.97466643 -2.5962765 -0.009281536 -409.67888 0 1120800 -409.67889 -409.67889 0.15087662 0.12239301 0.03507256 0.29516429 -409.67889 0 1120900 -409.67889 -409.67889 0.10962071 0.083157001 0.19036373 0.055341412 -409.67889 0 1121000 -409.67889 -409.67889 -3.3809055e-05 -0.0027896332 0.0010547239 0.0016334822 -409.67889 0 1121100 -409.67889 -409.67889 1.2274392e-08 -3.4315653e-07 -4.0628387e-07 7.8626358e-07 -409.67889 0 1121141 -409.67889 -409.67889 -2.6266236e-09 -6.7009269e-09 -7.9089099e-09 6.7299661e-09 -409.67889 0 Loop time of 0.552219 on 1 procs for 509 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.678685546 -409.678886593 -409.678886593 Force two-norm initial, final = 0.191924 1.61926e-11 Force max component initial, final = 0.178265 6.78154e-12 Final line search alpha, max atom move = 1 6.78154e-12 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47759 | 0.47759 | 0.47759 | 0.0 | 86.49 Neigh | 0.0090625 | 0.0090625 | 0.0090625 | 0.0 | 1.64 Comm | 0.015606 | 0.015606 | 0.015606 | 0.0 | 2.83 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00054908 | 0.00054908 | 0.00054908 | 0.0 | 0.10 Other | | 0.04932 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1121141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121141 -409.70653 -409.70653 -94.065162 74.185192 -14.736502 -341.64418 -409.70653 0 1121200 -409.70705 -409.70705 -25.986463 -24.710329 -24.124964 -29.124098 -409.70705 0 1121300 -409.70706 -409.70706 0.19031618 0.027467732 1.6321168 -1.088636 -409.70706 0 1121400 -409.70706 -409.70706 0.16213466 -0.15724277 0.23153043 0.41211632 -409.70706 0 1121500 -409.70706 -409.70706 0.030868707 -0.061676011 0.10591724 0.048364893 -409.70706 0 1121600 -409.70706 -409.70706 -0.015331028 -0.02256783 -0.015389949 -0.0080353044 -409.70706 0 1121700 -409.70706 -409.70706 -0.0091304849 -0.00050190883 -0.021229496 -0.0056600501 -409.70706 0 1121800 -409.70706 -409.70706 -0.0021954732 -0.0087099595 0.0019137556 0.00020978425 -409.70706 0 1121900 -409.70706 -409.70706 8.4609617e-06 -0.00034925686 1.2875898e-05 0.00036176385 -409.70706 0 1121953 -409.70706 -409.70706 3.7553514e-08 -5.3530938e-07 7.9904032e-07 -1.510704e-07 -409.70706 0 Loop time of 0.852797 on 1 procs for 812 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.706526747 -409.707059841 -409.707059841 Force two-norm initial, final = 0.312625 8.53362e-10 Force max component initial, final = 0.292949 6.8509e-10 Final line search alpha, max atom move = 1 6.8509e-10 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73321 | 0.73321 | 0.73321 | 0.0 | 85.98 Neigh | 0.01918 | 0.01918 | 0.01918 | 0.0 | 2.25 Comm | 0.024031 | 0.024031 | 0.024031 | 0.0 | 2.82 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00083375 | 0.00083375 | 0.00083375 | 0.0 | 0.10 Other | | 0.07539 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1121953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121953 -409.74657 -409.74657 -134.11299 110.69847 -19.873118 -493.16432 -409.74657 0 1122000 -409.74765 -409.74765 10.197922 0.16993355 22.317175 8.1066572 -409.74765 0 1122100 -409.74769 -409.74769 -1.2084794 -8.4338226 -8.1208305 12.929215 -409.74769 0 1122200 -409.74769 -409.74769 0.29216215 0.43215269 0.39513446 0.049199309 -409.74769 0 1122300 -409.74769 -409.74769 0.26662348 0.057948354 0.24620968 0.49571241 -409.74769 0 1122400 -409.74769 -409.74769 0.0042209418 0.0024907383 0.0032926811 0.006879406 -409.74769 0 1122500 -409.74769 -409.74769 -3.3105766e-06 -5.9093618e-06 2.9166704e-05 -3.3189071e-05 -409.74769 0 1122600 -409.74769 -409.74769 -5.1835478e-07 -2.0970527e-06 -5.6110018e-06 6.1529902e-06 -409.74769 0 1122700 -409.74769 -409.74769 1.2794049e-08 4.4026669e-08 -2.4841099e-08 1.9196578e-08 -409.74769 0 1122751 -409.74769 -409.74769 -1.2238738e-08 5.995492e-08 -5.4530744e-08 -4.2140391e-08 -409.74769 0 Loop time of 0.846304 on 1 procs for 798 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.7465727 -409.747691373 -409.747691373 Force two-norm initial, final = 0.451736 8.15785e-11 Force max component initial, final = 0.422828 5.13919e-11 Final line search alpha, max atom move = 1 5.13919e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72038 | 0.72038 | 0.72038 | 0.0 | 85.12 Neigh | 0.02678 | 0.02678 | 0.02678 | 0.0 | 3.16 Comm | 0.024141 | 0.024141 | 0.024141 | 0.0 | 2.85 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.0007894 | 0.0007894 | 0.0007894 | 0.0 | 0.09 Other | | 0.07406 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 60 Dangerous builds = 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 : 1122751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122751 -409.79846 -409.79846 -169.0031 144.0084 -22.175045 -628.84265 -409.79846 0 1122800 -409.80023 -409.80023 5.4048859 -1.8887818 12.917288 5.1861518 -409.80023 0 1122900 -409.8003 -409.8003 -0.29305959 -1.3075971 2.6227169 -2.1942986 -409.8003 0 1123000 -409.8003 -409.8003 0.00038276563 0.0015125379 0.018936278 -0.019300519 -409.8003 0 1123100 -409.8003 -409.8003 1.6458303e-05 -8.5981525e-05 -1.6247869e-05 0.0001516043 -409.8003 0 1123200 -409.8003 -409.8003 3.2323947e-09 7.3904414e-08 1.3126183e-08 -7.7333412e-08 -409.8003 0 1123207 -409.8003 -409.8003 5.0332908e-08 4.142114e-08 3.9433317e-08 7.0144266e-08 -409.8003 0 Loop time of 0.470537 on 1 procs for 456 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.798455411 -409.800301724 -409.800301724 Force two-norm initial, final = 0.576602 8.24805e-11 Force max component initial, final = 0.539074 6.01363e-11 Final line search alpha, max atom move = 1 6.01363e-11 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39706 | 0.39706 | 0.39706 | 0.0 | 84.38 Neigh | 0.019911 | 0.019911 | 0.019911 | 0.0 | 4.23 Comm | 0.013672 | 0.013672 | 0.013672 | 0.0 | 2.91 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00042653 | 0.00042653 | 0.00042653 | 0.0 | 0.09 Other | | 0.03939 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 46 Dangerous builds = 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 : 1123207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123207 -409.86152 -409.86152 -177.10276 192.56455 11.618281 -735.49112 -409.86152 0 1123300 -409.86405 -409.86405 0.74099657 2.9906042 4.9702145 -5.737829 -409.86405 0 1123400 -409.86409 -409.86409 -0.52373162 0.47009146 -0.086795499 -1.9544908 -409.86409 0 1123500 -409.8641 -409.8641 0.48251526 0.43088171 1.173878 -0.15721393 -409.8641 0 1123600 -409.8641 -409.8641 -0.052793044 0.055413271 0.55143385 -0.76522625 -409.8641 0 1123700 -409.8641 -409.8641 -0.093606655 -0.083873341 -0.11100335 -0.085943274 -409.8641 0 1123800 -409.8641 -409.8641 -0.0013534104 -0.023886797 0.0051660836 0.014660482 -409.8641 0 1123900 -409.8641 -409.8641 0.0007035721 0.00065568552 0.00065334885 0.00080168194 -409.8641 0 1124000 -409.8641 -409.8641 -1.243022e-09 -1.1363589e-08 7.2533841e-09 3.8113941e-10 -409.8641 0 1124100 -409.8641 -409.8641 4.6908126e-10 -4.546797e-12 1.725807e-09 -3.1401646e-10 -409.8641 0 1124181 -409.8641 -409.8641 1.3024502e-10 8.0769212e-10 1.0530349e-09 -1.469992e-09 -409.8641 0 Loop time of 0.981563 on 1 procs for 974 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.861515807 -409.864095515 -409.864095515 Force two-norm initial, final = 0.679087 2.22054e-12 Force max component initial, final = 0.630379 1.26007e-12 Final line search alpha, max atom move = 1 1.26007e-12 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82897 | 0.82897 | 0.82897 | 0.0 | 84.45 Neigh | 0.042377 | 0.042377 | 0.042377 | 0.0 | 4.32 Comm | 0.028118 | 0.028118 | 0.028118 | 0.0 | 2.86 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.0009408 | 0.0009408 | 0.0009408 | 0.0 | 0.10 Other | | 0.081 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 93 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1124181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124181 -409.93493 -409.93493 -236.16042 161.06762 -2.3321808 -867.21669 -409.93493 0 1124200 -409.93821 -409.93821 8.9205387 73.264059 52.54172 -99.044163 -409.93821 0 1124300 -409.93878 -409.93878 -2.4569444 -0.25979823 -1.7381969 -5.372838 -409.93878 0 1124400 -409.93879 -409.93879 1.0195829 1.0137733 1.0301624 1.014813 -409.93879 0 1124500 -409.93879 -409.93879 -0.23530499 -0.27786607 -0.28077867 -0.14727023 -409.93879 0 1124600 -409.93879 -409.93879 -0.059541381 -0.050242483 -0.061764268 -0.066617393 -409.93879 0 1124700 -409.93879 -409.93879 0.00089417056 1.593882e-05 0.0016425457 0.0010240271 -409.93879 0 1124800 -409.93879 -409.93879 4.5149009e-06 2.1712754e-06 7.9191766e-06 3.4542508e-06 -409.93879 0 1124900 -409.93879 -409.93879 -4.1329122e-07 -6.0596344e-07 -2.2171232e-07 -4.1219789e-07 -409.93879 0 1125000 -409.93879 -409.93879 -4.7950102e-09 -5.7880164e-09 -4.1471444e-09 -4.4498698e-09 -409.93879 0 1125096 -409.93879 -409.93879 -1.4707715e-10 2.6188326e-09 -7.1768156e-09 4.1167516e-09 -409.93879 0 Loop time of 0.913333 on 1 procs for 915 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.93493233 -409.938791293 -409.938791293 Force two-norm initial, final = 0.788701 7.60986e-12 Force max component initial, final = 0.743125 6.14817e-12 Final line search alpha, max atom move = 1 6.14817e-12 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76404 | 0.76404 | 0.76404 | 0.0 | 83.65 Neigh | 0.047329 | 0.047329 | 0.047329 | 0.0 | 5.18 Comm | 0.026503 | 0.026503 | 0.026503 | 0.0 | 2.90 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00085664 | 0.00085664 | 0.00085664 | 0.0 | 0.09 Other | | 0.07445 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 116 Dangerous builds = 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 : 1125096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125096 -410.0193 -410.0193 -291.30398 139.92387 -35.147002 -978.6888 -410.0193 0 1125100 -410.02153 -410.02153 -1216.3709 -1799.1876 -892.75757 -957.16766 -410.02153 0 1125200 -410.02413 -410.02413 -10.45758 -8.1327053 -14.355793 -8.8842415 -410.02413 0 1125300 -410.02416 -410.02416 0.12296972 -1.0731216 0.66785401 0.77417672 -410.02416 0 1125400 -410.02416 -410.02416 -0.23902734 -0.20871161 0.056658559 -0.56502897 -410.02416 0 1125500 -410.02416 -410.02416 -0.2595157 -0.44573976 -0.1224793 -0.21032806 -410.02416 0 1125600 -410.02416 -410.02416 -0.68377373 -0.49708208 -0.5211228 -1.0331163 -410.02416 0 1125700 -410.02416 -410.02416 -0.7942794 -0.55716323 -0.93497751 -0.89069747 -410.02416 0 1125800 -410.02416 -410.02416 -0.0065076282 -0.043946823 0.10629115 -0.081867215 -410.02416 0 1125873 -410.02416 -410.02416 0.00023550262 0.0034524019 -0.0032576771 0.00051178304 -410.02416 0 Loop time of 0.775494 on 1 procs for 777 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 = -410.019303076 -410.024161152 -410.024161152 Force two-norm initial, final = 0.884724 4.26009e-06 Force max component initial, final = 0.838408 2.95606e-06 Final line search alpha, max atom move = 1 2.95606e-06 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65734 | 0.65734 | 0.65734 | 0.0 | 84.76 Neigh | 0.030513 | 0.030513 | 0.030513 | 0.0 | 3.93 Comm | 0.022157 | 0.022157 | 0.022157 | 0.0 | 2.86 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.0007329 | 0.0007329 | 0.0007329 | 0.0 | 0.09 Other | | 0.06458 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1125873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125873 -410.11064 -410.11064 -274.88987 178.97373 -8.5850118 -995.05834 -410.11064 0 1125900 -410.11515 -410.11515 -8.4493026 2.4253973 18.202358 -45.975663 -410.11515 0 1126000 -410.11553 -410.11553 -0.42591341 0.090635106 0.77484613 -2.1432215 -410.11553 0 1126100 -410.11554 -410.11554 -0.21745681 -0.12852313 1.3913154 -1.9151627 -410.11554 0 1126200 -410.11554 -410.11554 -0.0038114087 -0.010709794 0.027090905 -0.027815337 -410.11554 0 1126300 -410.11554 -410.11554 -0.00058297985 -0.00054058607 -0.00068461338 -0.00052374011 -410.11554 0 1126400 -410.11554 -410.11554 -5.4045622e-07 3.9054031e-07 -1.2768491e-06 -7.3505983e-07 -410.11554 0 1126500 -410.11554 -410.11554 -4.6712525e-09 -9.1069309e-09 -1.1258248e-09 -3.7810018e-09 -410.11554 0 1126588 -410.11554 -410.11554 1.1167705e-09 4.490735e-09 -1.3927817e-09 2.5235828e-10 -410.11554 0 Loop time of 0.70152 on 1 procs for 715 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.110643293 -410.115538573 -410.115538573 Force two-norm initial, final = 0.905055 5.08206e-12 Force max component initial, final = 0.852159 3.84388e-12 Final line search alpha, max atom move = 1 3.84388e-12 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59313 | 0.59313 | 0.59313 | 0.0 | 84.55 Neigh | 0.030481 | 0.030481 | 0.030481 | 0.0 | 4.35 Comm | 0.019903 | 0.019903 | 0.019903 | 0.0 | 2.84 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00064683 | 0.00064683 | 0.00064683 | 0.0 | 0.09 Other | | 0.05725 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 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 : 1126588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126588 -410.20229 -410.20229 -287.80882 151.49303 -20.087798 -994.83169 -410.20229 0 1126600 -410.20643 -410.20643 75.571918 35.084882 -9.7500233 201.38089 -410.20643 0 1126700 -410.20728 -410.20728 13.822202 38.801313 -4.1826608 6.8479527 -410.20728 0 1126800 -410.20728 -410.20728 0.78884247 0.72239528 0.76102912 0.88310301 -410.20728 0 1126900 -410.20728 -410.20728 -0.023440172 -0.033046713 -0.21654185 0.17926805 -410.20728 0 1127000 -410.20728 -410.20728 0.011697438 0.014098204 -0.013017641 0.034011752 -410.20728 0 1127100 -410.20728 -410.20728 5.1703012e-06 1.7604829e-05 4.5086041e-06 -6.6025297e-06 -410.20728 0 1127200 -410.20728 -410.20728 -1.3574437e-06 -2.3980843e-06 -5.3967164e-07 -1.1345753e-06 -410.20728 0 1127300 -410.20728 -410.20728 -1.1085988e-09 8.3822818e-09 -2.4267582e-09 -9.28132e-09 -410.20728 0 1127388 -410.20728 -410.20728 -3.1457365e-09 -4.5164313e-10 -3.9425164e-10 -8.5913148e-09 -410.20728 0 Loop time of 0.832275 on 1 procs for 800 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.20228854 -410.207284762 -410.207284762 Force two-norm initial, final = 0.901802 8.44044e-12 Force max component initial, final = 0.851731 7.35694e-12 Final line search alpha, max atom move = 1 7.35694e-12 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70431 | 0.70431 | 0.70431 | 0.0 | 84.63 Neigh | 0.033812 | 0.033812 | 0.033812 | 0.0 | 4.06 Comm | 0.023702 | 0.023702 | 0.023702 | 0.0 | 2.85 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00078321 | 0.00078321 | 0.00078321 | 0.0 | 0.09 Other | | 0.06953 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1127388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127388 -410.28972 -410.28972 -233.06427 139.24695 3.4907519 -841.93051 -410.28972 0 1127400 -410.29318 -410.29318 59.120015 21.664946 80.318995 75.376105 -410.29318 0 1127500 -410.29391 -410.29391 -5.5220318 -9.2923326 -5.2109362 -2.0628266 -410.29391 0 1127600 -410.29392 -410.29392 -0.95555128 -1.3179395 -0.59312799 -0.95558637 -410.29392 0 1127700 -410.29392 -410.29392 -0.20739224 -0.75543782 0.061910219 0.071350886 -410.29392 0 1127792 -410.29392 -410.29392 -0.00050397631 -0.0036011674 -0.0084722739 0.010561512 -410.29392 0 Loop time of 0.453418 on 1 procs for 404 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.289716815 -410.293920831 -410.293920831 Force two-norm initial, final = 0.77066 1.8929e-05 Force max component initial, final = 0.72062 9.04164e-06 Final line search alpha, max atom move = 1 9.04164e-06 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36367 | 0.36367 | 0.36367 | 0.0 | 80.21 Neigh | 0.0383 | 0.0383 | 0.0383 | 0.0 | 8.45 Comm | 0.013956 | 0.013956 | 0.013956 | 0.0 | 3.08 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.01 Modify | 0.00039315 | 0.00039315 | 0.00039315 | 0.0 | 0.09 Other | | 0.03704 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 77 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1127792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127792 -410.36574 -410.36574 -171.47849 91.267076 72.159911 -677.86246 -410.36574 0 1127800 -410.36793 -410.36793 -31.767658 285.8271 -70.780223 -310.34985 -410.36793 0 1127900 -410.36858 -410.36858 -23.354939 -16.003785 -27.743421 -26.317612 -410.36858 0 1128000 -410.36859 -410.36859 7.1516395 11.080754 3.6329167 6.7412482 -410.36859 0 1128100 -410.36859 -410.36859 0.65725888 1.173219 0.33924522 0.45931244 -410.36859 0 1128200 -410.36859 -410.36859 -0.070758507 -0.080477542 -0.064584777 -0.067213203 -410.36859 0 1128237 -410.36859 -410.36859 0.00038160931 -0.00018221487 0.00071264487 0.00061439793 -410.36859 0 Loop time of 0.494311 on 1 procs for 445 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 = -410.36574353 -410.368592458 -410.368592458 Force two-norm initial, final = 0.624409 8.47903e-07 Force max component initial, final = 0.580049 6.097e-07 Final line search alpha, max atom move = 1 6.097e-07 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40724 | 0.40724 | 0.40724 | 0.0 | 82.39 Neigh | 0.029003 | 0.029003 | 0.029003 | 0.0 | 5.87 Comm | 0.014926 | 0.014926 | 0.014926 | 0.0 | 3.02 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00047588 | 0.00047588 | 0.00047588 | 0.0 | 0.10 Other | | 0.04257 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 1128237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128237 -410.42415 -410.42415 -164.51854 -45.346032 70.164076 -518.37367 -410.42415 0 1128300 -410.42577 -410.42577 1.5268754 -8.0393326 5.7133248 6.906634 -410.42577 0 1128400 -410.4258 -410.4258 1.8750952 2.0859441 2.3884152 1.1509262 -410.4258 0 1128500 -410.4258 -410.4258 -0.14060627 -0.15900668 -0.066154683 -0.19665744 -410.4258 0 1128600 -410.4258 -410.4258 -0.028818654 -0.032168006 -0.021759486 -0.032528469 -410.4258 0 1128642 -410.4258 -410.4258 0.026631922 0.022750704 0.025659747 0.031485315 -410.4258 0 Loop time of 0.452157 on 1 procs for 405 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.424152958 -410.425798815 -410.425798815 Force two-norm initial, final = 0.477652 4.00588e-05 Force max component initial, final = 0.443504 2.69411e-05 Final line search alpha, max atom move = 1 2.69411e-05 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37546 | 0.37546 | 0.37546 | 0.0 | 83.04 Neigh | 0.024198 | 0.024198 | 0.024198 | 0.0 | 5.35 Comm | 0.013317 | 0.013317 | 0.013317 | 0.0 | 2.95 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.11 Other | | 0.03861 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 52 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1128642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128642 -410.45991 -410.45991 -103.27615 -111.47315 150.20833 -348.56363 -410.45991 0 1128700 -410.46056 -410.46056 -2.3243497 -1.1543196 -7.9511174 2.1323878 -410.46056 0 1128800 -410.46057 -410.46057 -1.6743614 -1.3213766 -1.2851102 -2.4165973 -410.46057 0 1128900 -410.46057 -410.46057 -0.29922358 -0.99455114 -0.18939776 0.28627816 -410.46057 0 1129000 -410.46057 -410.46057 0.021084153 0.015209516 0.023882349 0.024160593 -410.46057 0 1129100 -410.46057 -410.46057 0.0028503749 0.0032692255 0.0025853549 0.0026965444 -410.46057 0 1129200 -410.46057 -410.46057 0.00010475274 -9.0265382e-05 0.00011680174 0.00028772187 -410.46057 0 1129280 -410.46057 -410.46057 1.7444354e-06 8.3259989e-06 -9.9657438e-07 -2.0961182e-06 -410.46057 0 Loop time of 0.678128 on 1 procs for 638 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.459908013 -410.460573252 -410.460573252 Force two-norm initial, final = 0.352626 8.88653e-09 Force max component initial, final = 0.298178 7.12215e-09 Final line search alpha, max atom move = 1 7.12215e-09 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57519 | 0.57519 | 0.57519 | 0.0 | 84.82 Neigh | 0.024587 | 0.024587 | 0.024587 | 0.0 | 3.63 Comm | 0.019443 | 0.019443 | 0.019443 | 0.0 | 2.87 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.01 Modify | 0.00066376 | 0.00066376 | 0.00066376 | 0.0 | 0.10 Other | | 0.05815 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1129280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129280 -410.46988 -410.46988 -28.260921 -194.86309 196.02136 -85.94103 -410.46988 0 1129300 -410.46996 -410.46996 3.0381252 -8.0685646 12.279487 4.9034536 -410.46996 0 1129400 -410.46996 -410.46996 2.788464 3.6913345 3.6975861 0.97647143 -410.46996 0 1129500 -410.46996 -410.46996 0.81830992 2.025606 0.76727753 -0.33795379 -410.46996 0 1129600 -410.46997 -410.46997 0.038440722 0.067336485 0.046599648 0.0013860319 -410.46997 0 1129700 -410.46997 -410.46997 0.0011386867 0.006651223 -0.0024727702 -0.00076239282 -410.46997 0 1129800 -410.46997 -410.46997 1.1168435e-05 -4.8973125e-06 1.2583701e-05 2.5818916e-05 -410.46997 0 1129900 -410.46997 -410.46997 -2.2427681e-07 -2.1626109e-07 -3.310222e-07 -1.2554715e-07 -410.46997 0 1129949 -410.46997 -410.46997 1.2758424e-09 3.3820645e-09 -5.6280508e-09 6.0735136e-09 -410.46997 0 Loop time of 0.621602 on 1 procs for 669 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.469875908 -410.469965373 -410.469965373 Force two-norm initial, final = 0.249489 4.99197e-11 Force max component initial, final = 0.167672 8.56435e-12 Final line search alpha, max atom move = 1 8.56435e-12 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54653 | 0.54653 | 0.54653 | 0.0 | 87.92 Neigh | 0.0057502 | 0.0057502 | 0.0057502 | 0.0 | 0.93 Comm | 0.016683 | 0.016683 | 0.016683 | 0.0 | 2.68 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.02 Modify | 0.00058055 | 0.00058055 | 0.00058055 | 0.0 | 0.09 Other | | 0.05194 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 1129949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129949 -410.45551 -410.45551 38.239162 -264.52262 223.88096 155.35914 -410.45551 0 1130000 -410.4557 -410.4557 -15.825358 -33.169737 -3.2979597 -11.008378 -410.4557 0 1130100 -410.4557 -410.4557 0.87081041 0.84861491 1.062599 0.70121735 -410.4557 0 1130200 -410.4557 -410.4557 0.012537905 0.20734311 0.58166055 -0.75138994 -410.4557 0 1130300 -410.4557 -410.4557 0.11317702 0.23565366 0.025134444 0.07874296 -410.4557 0 1130400 -410.4557 -410.4557 0.21713315 0.31436495 0.15325055 0.18378394 -410.4557 0 1130500 -410.4557 -410.4557 -0.0039514021 -0.005457518 0.0050859263 -0.011482614 -410.4557 0 1130600 -410.4557 -410.4557 -4.3109731e-05 9.1078346e-05 -0.00039528134 0.0001748738 -410.4557 0 1130700 -410.4557 -410.4557 7.4097451e-07 -6.1416633e-07 -1.6358901e-07 3.0006789e-06 -410.4557 0 1130800 -410.4557 -410.4557 -1.0834351e-09 2.1861982e-08 5.1587289e-09 -3.0271016e-08 -410.4557 0 1130900 -410.4557 -410.4557 3.0309801e-09 8.1733416e-09 4.3243509e-09 -3.4047522e-09 -410.4557 0 1130930 -410.4557 -410.4557 -4.8472071e-09 -1.0035088e-08 -4.6557594e-09 1.4922667e-10 -410.4557 0 Loop time of 0.974815 on 1 procs for 981 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 = -410.455510595 -410.455701237 -410.455701237 Force two-norm initial, final = 0.32821 9.59405e-12 Force max component initial, final = 0.226262 8.5859e-12 Final line search alpha, max atom move = 1 8.5859e-12 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85147 | 0.85147 | 0.85147 | 0.0 | 87.35 Neigh | 0.010733 | 0.010733 | 0.010733 | 0.0 | 1.10 Comm | 0.026695 | 0.026695 | 0.026695 | 0.0 | 2.74 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.02 Modify | 0.0009408 | 0.0009408 | 0.0009408 | 0.0 | 0.10 Other | | 0.0848 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1130930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130930 -410.42202 -410.42202 56.265831 -318.28521 217.32473 269.75798 -410.42202 0 1131000 -410.42261 -410.42261 17.518073 13.466085 7.584128 31.504006 -410.42261 0 1131100 -410.42261 -410.42261 -0.36804816 -0.49705955 -0.28563455 -0.32145037 -410.42261 0 1131200 -410.42261 -410.42261 -0.004836643 0.0084214137 -0.0032014621 -0.019729881 -410.42261 0 1131300 -410.42261 -410.42261 -0.049210568 -0.057923344 -0.095065164 0.0053568035 -410.42261 0 1131400 -410.42261 -410.42261 1.1901095e-05 -4.8951353e-06 3.6705098e-06 3.6927912e-05 -410.42261 0 1131500 -410.42261 -410.42261 5.2764795e-08 -6.2328558e-08 -1.7482844e-07 3.9545139e-07 -410.42261 0 1131511 -410.42261 -410.42261 -1.36357e-06 -2.3218419e-06 -1.3098713e-06 -4.5899671e-07 -410.42261 0 Loop time of 0.569037 on 1 procs for 581 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.422022155 -410.422612407 -410.422612407 Force two-norm initial, final = 0.413694 2.32001e-09 Force max component initial, final = 0.272256 1.98674e-09 Final line search alpha, max atom move = 1 1.98674e-09 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48616 | 0.48616 | 0.48616 | 0.0 | 85.44 Neigh | 0.018653 | 0.018653 | 0.018653 | 0.0 | 3.28 Comm | 0.015946 | 0.015946 | 0.015946 | 0.0 | 2.80 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 0.10 Other | | 0.04761 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1131511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131511 -410.37598 -410.37598 95.737824 -338.15186 219.87946 405.48588 -410.37598 0 1131600 -410.37709 -410.37709 -6.385501 -15.148533 1.9071954 -5.9151651 -410.37709 0 1131700 -410.3771 -410.3771 -3.3683223 -7.5488056 -1.7379194 -0.81824204 -410.3771 0 1131800 -410.3771 -410.3771 -1.4029121 -2.0492438 -1.5974203 -0.56207221 -410.3771 0 1131900 -410.3771 -410.3771 0.0057756763 0.13911962 -0.47559565 0.35380306 -410.3771 0 1132000 -410.3771 -410.3771 -0.017310285 0.0085550802 -0.030296302 -0.030189633 -410.3771 0 1132100 -410.3771 -410.3771 -0.0017156144 -0.0021211052 -0.0012759836 -0.0017497544 -410.3771 0 1132200 -410.3771 -410.3771 -4.4713977e-05 -7.0110219e-05 -9.495054e-05 3.0918828e-05 -410.3771 0 1132300 -410.3771 -410.3771 -2.1251263e-08 2.7064553e-09 4.8480358e-08 -1.149406e-07 -410.3771 0 1132400 -410.3771 -410.3771 -3.3564223e-08 -3.7600117e-08 -4.0605238e-08 -2.2487313e-08 -410.3771 0 1132455 -410.3771 -410.3771 5.7663917e-09 4.6689726e-09 3.7721463e-09 8.8580561e-09 -410.3771 0 Loop time of 0.907163 on 1 procs for 944 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 = -410.375979585 -410.377100057 -410.377100057 Force two-norm initial, final = 0.507193 1.01043e-11 Force max component initial, final = 0.346867 7.57653e-12 Final line search alpha, max atom move = 1 7.57653e-12 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77794 | 0.77794 | 0.77794 | 0.0 | 85.76 Neigh | 0.0279 | 0.0279 | 0.0279 | 0.0 | 3.08 Comm | 0.025299 | 0.025299 | 0.025299 | 0.0 | 2.79 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.02 Modify | 0.00086331 | 0.00086331 | 0.00086331 | 0.0 | 0.10 Other | | 0.075 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 68 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1132455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132455 -410.32415 -410.32415 119.41948 -331.26592 208.35498 481.16939 -410.32415 0 1132500 -410.32548 -410.32548 12.992165 27.760582 24.5949 -13.378987 -410.32548 0 1132600 -410.32554 -410.32554 0.41455685 0.94649063 0.58618349 -0.28900356 -410.32554 0 1132700 -410.32554 -410.32554 -0.087467967 0.15042739 -0.18165746 -0.23117383 -410.32554 0 1132800 -410.32554 -410.32554 0.0030320287 0.017802302 -0.0093762946 0.00067007813 -410.32554 0 1132900 -410.32554 -410.32554 -0.00029916616 -0.00013813069 -0.001145874 0.00038650615 -410.32554 0 1132922 -410.32554 -410.32554 -0.013083313 -0.017498386 -0.01073162 -0.011019934 -410.32554 0 Loop time of 0.470361 on 1 procs for 467 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 = -410.324149872 -410.325539214 -410.325539214 Force two-norm initial, final = 0.552007 1.99919e-05 Force max component initial, final = 0.411647 1.49758e-05 Final line search alpha, max atom move = 1 1.49758e-05 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39796 | 0.39796 | 0.39796 | 0.0 | 84.61 Neigh | 0.019204 | 0.019204 | 0.019204 | 0.0 | 4.08 Comm | 0.013499 | 0.013499 | 0.013499 | 0.0 | 2.87 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.0004344 | 0.0004344 | 0.0004344 | 0.0 | 0.09 Other | | 0.03919 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 44 Dangerous builds = 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 : 1132922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132922 -410.27203 -410.27203 163 -294.05742 206.24919 576.80823 -410.27203 0 1133000 -410.27361 -410.27361 -16.826238 -13.605493 -0.47298541 -36.400237 -410.27361 0 1133100 -410.27364 -410.27364 -0.57394451 -1.1563707 -0.54572754 -0.019735317 -410.27364 0 1133200 -410.27364 -410.27364 -0.06486874 -0.011574211 -0.10571311 -0.077318901 -410.27364 0 1133300 -410.27364 -410.27364 -9.8906977e-05 -0.0002869008 0.00012247867 -0.0001322988 -410.27364 0 1133400 -410.27364 -410.27364 2.2796595e-08 6.0528288e-08 -4.2935643e-08 5.079714e-08 -410.27364 0 1133500 -410.27364 -410.27364 -1.6283266e-08 -1.6273541e-08 -2.345609e-08 -9.1201656e-09 -410.27364 0 1133518 -410.27364 -410.27364 -2.398232e-08 -2.8547607e-08 -3.3035199e-08 -1.0364153e-08 -410.27364 0 Loop time of 0.58418 on 1 procs for 596 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.272028656 -410.273636396 -410.273636396 Force two-norm initial, final = 0.60285 4.38821e-11 Force max component initial, final = 0.493518 2.82655e-11 Final line search alpha, max atom move = 1 2.82655e-11 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49616 | 0.49616 | 0.49616 | 0.0 | 84.93 Neigh | 0.022274 | 0.022274 | 0.022274 | 0.0 | 3.81 Comm | 0.016507 | 0.016507 | 0.016507 | 0.0 | 2.83 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00055337 | 0.00055337 | 0.00055337 | 0.0 | 0.09 Other | | 0.04855 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1133518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133518 -410.22439 -410.22439 153.8635 -250.44239 176.79346 535.23943 -410.22439 0 1133600 -410.22573 -410.22573 -12.956516 -29.569076 0.09805325 -9.3985241 -410.22573 0 1133700 -410.22574 -410.22574 0.063665005 -0.17912108 0.17100646 0.19910964 -410.22574 0 1133800 -410.22574 -410.22574 0.0060607318 -0.0091980686 0.016060811 0.011319453 -410.22574 0 1133900 -410.22574 -410.22574 0.00021966916 -0.012383824 0.014872881 -0.0018300497 -410.22574 0 1134000 -410.22574 -410.22574 -2.5238549e-07 -6.2602109e-07 -1.4015362e-07 9.0182474e-09 -410.22574 0 1134019 -410.22574 -410.22574 -1.7377291e-07 -2.2884661e-07 2.2462065e-07 -5.1709278e-07 -410.22574 0 Loop time of 0.574726 on 1 procs for 501 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 = -410.224387737 -410.225739535 -410.225739535 Force two-norm initial, final = 0.547676 9.70874e-10 Force max component initial, final = 0.458013 4.42434e-10 Final line search alpha, max atom move = 1 4.42434e-10 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47115 | 0.47115 | 0.47115 | 0.0 | 81.98 Neigh | 0.02809 | 0.02809 | 0.02809 | 0.0 | 4.89 Comm | 0.016276 | 0.016276 | 0.016276 | 0.0 | 2.83 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00051045 | 0.00051045 | 0.00051045 | 0.0 | 0.09 Other | | 0.05861 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 60 Dangerous builds = 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 : 1134019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134019 -410.18508 -410.18508 173.79479 -105.3648 153.19338 473.55578 -410.18508 0 1134100 -410.18611 -410.18611 2.2865951 -4.3684554 3.1019812 8.1262595 -410.18611 0 1134200 -410.18612 -410.18612 0.036190498 0.71453492 -0.12298986 -0.48297356 -410.18612 0 1134300 -410.18612 -410.18612 0.087900214 0.13644778 0.69640641 -0.56915354 -410.18612 0 1134400 -410.18612 -410.18612 -0.00033367894 0.44531349 -0.10828465 -0.33802987 -410.18612 0 1134500 -410.18612 -410.18612 0.00019788623 0.0022012949 -0.0019649203 0.00035728401 -410.18612 0 1134600 -410.18612 -410.18612 -4.910756e-08 0.00020662261 6.8865636e-05 -0.00027563556 -410.18612 0 1134700 -410.18612 -410.18612 2.8557921e-07 -1.447164e-05 2.5797344e-05 -1.0468966e-05 -410.18612 0 1134800 -410.18612 -410.18612 2.5379547e-09 5.0468512e-09 5.6684888e-10 2.0001641e-09 -410.18612 0 1134900 -410.18612 -410.18612 1.0834484e-08 2.1730875e-08 1.5259474e-08 -4.486897e-09 -410.18612 0 1134948 -410.18612 -410.18612 -5.2029804e-09 -2.9539309e-09 -5.2886196e-09 -7.3663907e-09 -410.18612 0 Loop time of 0.998915 on 1 procs for 929 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.185083534 -410.186122166 -410.186122166 Force two-norm initial, final = 0.453907 8.31347e-12 Force max component initial, final = 0.405282 6.30401e-12 Final line search alpha, max atom move = 1 6.30401e-12 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85296 | 0.85296 | 0.85296 | 0.0 | 85.39 Neigh | 0.029176 | 0.029176 | 0.029176 | 0.0 | 2.92 Comm | 0.028279 | 0.028279 | 0.028279 | 0.0 | 2.83 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00096011 | 0.00096011 | 0.00096011 | 0.0 | 0.10 Other | | 0.08736 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1134948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134948 -410.15618 -410.15618 93.765971 -147.61017 97.838197 331.06989 -410.15618 0 1135000 -410.15668 -410.15668 -0.43858406 -2.3031181 1.4985607 -0.51119479 -410.15668 0 1135100 -410.15669 -410.15669 0.69589512 0.47829168 0.4639669 1.1454268 -410.15669 0 1135200 -410.15669 -410.15669 1.275666 1.3927804 2.945116 -0.51089851 -410.15669 0 1135300 -410.15669 -410.15669 0.24946948 -1.3614401 1.963178 0.14667057 -410.15669 0 1135400 -410.15669 -410.15669 0.093273512 0.26472049 -0.13247228 0.14757233 -410.15669 0 1135500 -410.15669 -410.15669 -0.0090994936 -0.047736919 0.040483754 -0.020045316 -410.15669 0 1135600 -410.15669 -410.15669 -0.042557116 -0.086296886 -0.095183589 0.053809128 -410.15669 0 1135700 -410.15669 -410.15669 0.0016045443 0.00098247914 0.0010060544 0.0028250995 -410.15669 0 1135800 -410.15669 -410.15669 -4.5203945e-09 -1.5679797e-07 1.3546953e-08 1.2968983e-07 -410.15669 0 1135833 -410.15669 -410.15669 -1.2004702e-09 -1.322236e-08 -1.8029944e-08 2.7650894e-08 -410.15669 0 Loop time of 0.939949 on 1 procs for 885 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.156178017 -410.156690962 -410.156690962 Force two-norm initial, final = 0.333448 3.19241e-11 Force max component initial, final = 0.28338 2.36663e-11 Final line search alpha, max atom move = 1 2.36663e-11 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81228 | 0.81228 | 0.81228 | 0.0 | 86.42 Neigh | 0.016848 | 0.016848 | 0.016848 | 0.0 | 1.79 Comm | 0.026103 | 0.026103 | 0.026103 | 0.0 | 2.78 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.02 Modify | 0.00092626 | 0.00092626 | 0.00092626 | 0.0 | 0.10 Other | | 0.08361 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 30 Dangerous builds = 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 : 1135833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135833 -410.13803 -410.13803 81.792216 -30.622401 60.041382 215.95767 -410.13803 0 1135900 -410.13824 -410.13824 -10.446319 -10.783579 -27.684841 7.1294641 -410.13824 0 1136000 -410.13825 -410.13825 -0.029042632 0.21911869 0.39884066 -0.70508725 -410.13825 0 1136100 -410.13825 -410.13825 0.1004852 0.40839555 -0.4028959 0.29595595 -410.13825 0 1136200 -410.13825 -410.13825 0.0033013615 -0.042646074 -0.019535893 0.072086052 -410.13825 0 1136300 -410.13825 -410.13825 0.0028311302 0.0093852629 0.045262445 -0.046154317 -410.13825 0 1136400 -410.13825 -410.13825 0.011647539 0.021274717 0.028555797 -0.014887897 -410.13825 0 1136500 -410.13825 -410.13825 -0.0034200775 -0.0042267526 -0.0026358805 -0.0033975995 -410.13825 0 1136600 -410.13825 -410.13825 0.00022950994 0.00022238066 0.00023241828 0.00023373089 -410.13825 0 1136700 -410.13825 -410.13825 2.3960235e-08 2.1440538e-07 1.1881241e-07 -2.6133709e-07 -410.13825 0 1136800 -410.13825 -410.13825 -8.0072504e-09 -1.3799211e-08 -1.0756694e-08 5.3415361e-10 -410.13825 0 1136863 -410.13825 -410.13825 5.752995e-09 4.1716764e-09 9.6282645e-09 3.459044e-09 -410.13825 0 Loop time of 1.07644 on 1 procs for 1030 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.13803268 -410.138246755 -410.138246755 Force two-norm initial, final = 0.201971 9.57206e-12 Force max component initial, final = 0.184865 8.24253e-12 Final line search alpha, max atom move = 1 8.24253e-12 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93549 | 0.93549 | 0.93549 | 0.0 | 86.91 Neigh | 0.014106 | 0.014106 | 0.014106 | 0.0 | 1.31 Comm | 0.029787 | 0.029787 | 0.029787 | 0.0 | 2.77 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.0010676 | 0.0010676 | 0.0010676 | 0.0 | 0.10 Other | | 0.09582 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1136863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136863 -410.13237 -410.13237 42.698742 28.679636 19.188731 80.227858 -410.13237 0 1136900 -410.13241 -410.13241 4.1437933 -1.3566704 9.9638616 3.8241886 -410.13241 0 1137000 -410.13241 -410.13241 -0.24157672 -0.32411375 -0.2395485 -0.1610679 -410.13241 0 1137100 -410.13241 -410.13241 -0.073964192 -0.027598454 -0.10093987 -0.093354257 -410.13241 0 1137200 -410.13241 -410.13241 -0.068497422 -0.18395059 -0.056251929 0.034710258 -410.13241 0 1137291 -410.13241 -410.13241 -0.014249224 -0.016581497 -0.030450599 0.0042844242 -410.13241 0 Loop time of 0.454212 on 1 procs for 428 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 = -410.1323681 -410.132407199 -410.132407199 Force two-norm initial, final = 0.0785486 3.07673e-05 Force max component initial, final = 0.0686817 2.60694e-05 Final line search alpha, max atom move = 1 2.60694e-05 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39235 | 0.39235 | 0.39235 | 0.0 | 86.38 Neigh | 0.0077186 | 0.0077186 | 0.0077186 | 0.0 | 1.70 Comm | 0.01284 | 0.01284 | 0.01284 | 0.0 | 2.83 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00047016 | 0.00047016 | 0.00047016 | 0.0 | 0.10 Other | | 0.04075 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 16 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 : 1137291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137291 -410.13851 -410.13851 -42.062734 -15.720904 -24.889234 -85.578063 -410.13851 0 1137300 -410.13855 -410.13855 -35.476446 -3.0399044 -73.506845 -29.882589 -410.13855 0 1137400 -410.13856 -410.13856 1.1599862 -0.10707315 3.2418879 0.34514371 -410.13856 0 1137500 -410.13856 -410.13856 0.83689992 0.99591523 0.0083571752 1.5064273 -410.13856 0 1137600 -410.13856 -410.13856 0.74436512 1.1641588 0.3942178 0.67471872 -410.13856 0 1137700 -410.13856 -410.13856 -0.06430568 -0.023496583 -0.080456269 -0.088964188 -410.13856 0 1137800 -410.13856 -410.13856 -0.045484242 -0.058717416 -0.020994476 -0.056740835 -410.13856 0 1137900 -410.13856 -410.13856 -0.00068670034 -0.00024414496 -0.00081496082 -0.0010009952 -410.13856 0 1138000 -410.13856 -410.13856 1.810513e-08 8.3164615e-06 -3.0204875e-05 2.1942729e-05 -410.13856 0 1138100 -410.13856 -410.13856 -3.5765088e-08 -4.5224078e-08 -1.9917542e-08 -4.2153645e-08 -410.13856 0 1138134 -410.13856 -410.13856 -5.5715169e-10 -1.0820101e-09 -1.2122031e-08 1.1532586e-08 -410.13856 0 Loop time of 0.874376 on 1 procs for 843 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.138511884 -410.138562389 -410.138562389 Force two-norm initial, final = 0.0825909 1.46613e-11 Force max component initial, final = 0.0732645 1.03774e-11 Final line search alpha, max atom move = 1 1.03774e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76123 | 0.76123 | 0.76123 | 0.0 | 87.06 Neigh | 0.0090134 | 0.0090134 | 0.0090134 | 0.0 | 1.03 Comm | 0.02427 | 0.02427 | 0.02427 | 0.0 | 2.78 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.02 Modify | 0.00086498 | 0.00086498 | 0.00086498 | 0.0 | 0.10 Other | | 0.07881 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 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 : 1138134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138134 -410.15696 -410.15696 -78.508289 46.864006 -64.718225 -217.67065 -410.15696 0 1138200 -410.15721 -410.15721 -3.3435235 3.2569248 -7.0305529 -6.2569424 -410.15721 0 1138300 -410.15721 -410.15721 -0.8814595 -1.6571725 0.29644073 -1.2836467 -410.15721 0 1138400 -410.15721 -410.15721 -1.4061631 -1.1713768 -2.9373322 -0.10978035 -410.15721 0 1138500 -410.15721 -410.15721 -1.0319509 -4.256585 -0.044943151 1.2056756 -410.15721 0 1138600 -410.15721 -410.15721 -0.056724712 -0.097327423 -0.074418896 0.0015721836 -410.15721 0 1138700 -410.15721 -410.15721 -0.034701114 -0.025092584 0.055235337 -0.1342461 -410.15721 0 1138800 -410.15721 -410.15721 -0.010262952 0.02696162 -0.02307948 -0.034670996 -410.15721 0 1138900 -410.15721 -410.15721 0.00018947935 0.0001947347 0.00019271082 0.00018099253 -410.15721 0 1139000 -410.15721 -410.15721 -2.579217e-09 -1.072449e-08 -1.4450688e-08 1.7437527e-08 -410.15721 0 1139100 -410.15721 -410.15721 -4.8066602e-09 -3.8537413e-09 -1.2391688e-08 1.8254488e-09 -410.15721 0 1139200 -410.15721 -410.15721 -3.6954211e-10 -2.9624258e-10 1.968128e-11 -8.3206502e-10 -410.15721 0 1139201 -410.15721 -410.15721 5.776357e-10 2.7559426e-09 -1.1639475e-09 1.4091205e-10 -410.15721 0 Loop time of 1.09724 on 1 procs for 1067 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.156963944 -410.157208766 -410.157208766 Force two-norm initial, final = 0.207961 2.84134e-12 Force max component initial, final = 0.186344 2.35906e-12 Final line search alpha, max atom move = 1 2.35906e-12 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95423 | 0.95423 | 0.95423 | 0.0 | 86.97 Neigh | 0.013054 | 0.013054 | 0.013054 | 0.0 | 1.19 Comm | 0.030585 | 0.030585 | 0.030585 | 0.0 | 2.79 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.02 Modify | 0.0010686 | 0.0010686 | 0.0010686 | 0.0 | 0.10 Other | | 0.09808 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1139201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139201 -410.18579 -410.18579 -79.527493 158.27729 -96.939738 -299.92003 -410.18579 0 1139300 -410.18631 -410.18631 -3.161415 -12.449612 -6.2989554 9.2643223 -410.18631 0 1139400 -410.18632 -410.18632 0.65505037 0.80756996 0.77091771 0.38666344 -410.18632 0 1139500 -410.18632 -410.18632 0.19085358 0.35191449 0.21391035 0.0067359181 -410.18632 0 1139600 -410.18632 -410.18632 0.47002842 0.7950329 -0.081646214 0.69669857 -410.18632 0 1139700 -410.18632 -410.18632 0.032377111 0.03093953 0.024560815 0.041630987 -410.18632 0 1139800 -410.18632 -410.18632 0.0060432207 0.025510253 0.015312634 -0.022693225 -410.18632 0 1139900 -410.18632 -410.18632 0.00046423509 7.329745e-05 7.9641512e-05 0.0012397663 -410.18632 0 1140000 -410.18632 -410.18632 1.6865396e-09 -6.2690107e-10 -8.8329604e-09 1.451948e-08 -410.18632 0 1140054 -410.18632 -410.18632 2.2731716e-08 8.940346e-08 -1.7714682e-08 -3.4936309e-09 -410.18632 0 Loop time of 0.889877 on 1 procs for 853 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.185786405 -410.186322864 -410.186322864 Force two-norm initial, final = 0.314759 8.06112e-11 Force max component initial, final = 0.256739 7.65162e-11 Final line search alpha, max atom move = 1 7.65162e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75673 | 0.75673 | 0.75673 | 0.0 | 85.04 Neigh | 0.028766 | 0.028766 | 0.028766 | 0.0 | 3.23 Comm | 0.025623 | 0.025623 | 0.025623 | 0.0 | 2.88 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.02 Modify | 0.00085139 | 0.00085139 | 0.00085139 | 0.0 | 0.10 Other | | 0.07776 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 1140054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140054 -410.22492 -410.22492 -113.75634 143.42425 -135.1857 -349.50757 -410.22492 0 1140100 -410.22572 -410.22572 -21.655314 -2.6823564 -29.109528 -33.174057 -410.22572 0 1140200 -410.22574 -410.22574 0.82083662 0.94387831 0.90135453 0.61727703 -410.22574 0 1140300 -410.22574 -410.22574 0.085640789 -0.25300855 0.48162107 0.02830984 -410.22574 0 1140400 -410.22574 -410.22574 0.0014090309 -0.00062575534 0.001042827 0.0038100211 -410.22574 0 1140500 -410.22574 -410.22574 3.3195227e-08 -4.6388833e-07 5.5922371e-07 4.2503076e-09 -410.22574 0 1140600 -410.22574 -410.22574 2.7412183e-08 3.2287186e-08 2.5243104e-08 2.4706259e-08 -410.22574 0 1140610 -410.22574 -410.22574 -6.9687198e-10 2.9730113e-11 -1.9588877e-10 -1.9244573e-09 -410.22574 0 Loop time of 0.593303 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 = -410.22491853 -410.225735544 -410.225735544 Force two-norm initial, final = 0.363221 2.71738e-12 Force max component initial, final = 0.299161 1.64732e-12 Final line search alpha, max atom move = 1 1.64732e-12 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51105 | 0.51105 | 0.51105 | 0.0 | 86.14 Neigh | 0.011354 | 0.011354 | 0.011354 | 0.0 | 1.91 Comm | 0.016683 | 0.016683 | 0.016683 | 0.0 | 2.81 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00060344 | 0.00060344 | 0.00060344 | 0.0 | 0.10 Other | | 0.05348 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 1140610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140610 -410.27154 -410.27154 -102.56172 261.63615 -158.00003 -411.32129 -410.27154 0 1140700 -410.27268 -410.27268 -2.463072 -3.3453628 1.393904 -5.4377572 -410.27268 0 1140800 -410.27269 -410.27269 1.0176466 0.43119938 1.2728802 1.3488604 -410.27269 0 1140900 -410.27269 -410.27269 0.45933896 0.44421124 0.33082144 0.60298419 -410.27269 0 1141000 -410.27269 -410.27269 -1.9308403 -1.6105204 -1.1181362 -3.0638644 -410.27269 0 1141100 -410.27269 -410.27269 -0.39955176 -0.26191776 -0.18889512 -0.7478424 -410.27269 0 1141200 -410.27269 -410.27269 0.013740091 0.011725776 0.020466199 0.0090282967 -410.27269 0 1141218 -410.27269 -410.27269 0.012291912 0.016367508 0.002901324 0.017606904 -410.27269 0 Loop time of 0.656537 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 = -410.271542633 -410.272691195 -410.272691195 Force two-norm initial, final = 0.45867 2.09405e-05 Force max component initial, final = 0.352035 1.50707e-05 Final line search alpha, max atom move = 1 1.50707e-05 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55182 | 0.55182 | 0.55182 | 0.0 | 84.05 Neigh | 0.027232 | 0.027232 | 0.027232 | 0.0 | 4.15 Comm | 0.019267 | 0.019267 | 0.019267 | 0.0 | 2.93 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00064135 | 0.00064135 | 0.00064135 | 0.0 | 0.10 Other | | 0.05743 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1141218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141218 -410.32177 -410.32177 -180.98511 257.86272 -198.34163 -602.47642 -410.32177 0 1141300 -410.32351 -410.32351 1.5255129 4.3526579 18.327468 -18.103587 -410.32351 0 1141400 -410.32354 -410.32354 0.68672 4.6537839 -5.7871503 3.1935264 -410.32354 0 1141500 -410.32354 -410.32354 -0.27826194 -0.37931793 0.22696952 -0.68243742 -410.32354 0 1141600 -410.32354 -410.32354 -0.34431733 -0.1913347 -0.91081611 0.069198817 -410.32354 0 1141700 -410.32354 -410.32354 -0.0036671396 0.0089323337 -0.045217162 0.025283409 -410.32354 0 1141800 -410.32354 -410.32354 -0.0014790993 0.0074300471 -0.01369337 0.0018260253 -410.32354 0 1141900 -410.32354 -410.32354 -8.5957956e-05 4.0222453e-05 -0.00033869147 4.0595149e-05 -410.32354 0 1141983 -410.32354 -410.32354 -4.1728399e-08 -1.5521229e-06 1.293556e-06 1.3338169e-07 -410.32354 0 Loop time of 0.809591 on 1 procs for 765 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.321770478 -410.323538515 -410.323538515 Force two-norm initial, final = 0.605948 3.26084e-09 Force max component initial, final = 0.515584 1.32774e-09 Final line search alpha, max atom move = 1 1.32774e-09 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68548 | 0.68548 | 0.68548 | 0.0 | 84.67 Neigh | 0.028177 | 0.028177 | 0.028177 | 0.0 | 3.48 Comm | 0.023678 | 0.023678 | 0.023678 | 0.0 | 2.92 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00077987 | 0.00077987 | 0.00077987 | 0.0 | 0.10 Other | | 0.07132 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 62 Dangerous builds = 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 : 1141983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141983 -410.37216 -410.37216 -187.47297 276.43889 -223.05082 -615.80697 -410.37216 0 1142000 -410.37371 -410.37371 10.371994 75.494718 95.73793 -140.11667 -410.37371 0 1142100 -410.37396 -410.37396 1.0407921 3.5912378 -2.3583419 1.8894805 -410.37396 0 1142200 -410.37396 -410.37396 0.69542652 -5.1036679 1.3017003 5.8882471 -410.37396 0 1142300 -410.37396 -410.37396 -0.62835949 -0.96321292 -1.022679 0.10081346 -410.37396 0 1142400 -410.37396 -410.37396 0.0011201856 0.0080186602 -0.0043467937 -0.00031130981 -410.37396 0 1142500 -410.37396 -410.37396 -1.7508979e-05 -7.0653185e-06 -1.9617568e-05 -2.5844051e-05 -410.37396 0 1142600 -410.37396 -410.37396 2.12388e-09 -2.1314582e-09 6.0934002e-09 2.4096979e-09 -410.37396 0 1142603 -410.37396 -410.37396 -3.0330008e-09 -3.7414152e-09 -2.0856735e-08 1.5499148e-08 -410.37396 0 Loop time of 0.651078 on 1 procs for 620 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 = -410.372163309 -410.373960721 -410.373960721 Force two-norm initial, final = 0.627216 2.5416e-11 Force max component initial, final = 0.52691 1.78454e-11 Final line search alpha, max atom move = 1 1.78454e-11 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54811 | 0.54811 | 0.54811 | 0.0 | 84.18 Neigh | 0.025984 | 0.025984 | 0.025984 | 0.0 | 3.99 Comm | 0.019094 | 0.019094 | 0.019094 | 0.0 | 2.93 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00062156 | 0.00062156 | 0.00062156 | 0.0 | 0.10 Other | | 0.05712 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 56 Dangerous builds = 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 : 1142603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142603 -410.41657 -410.41657 -129.08917 306.25196 -231.3356 -462.18385 -410.41657 0 1142700 -410.41772 -410.41772 0.6427527 -5.1226349 9.0623563 -2.0114633 -410.41772 0 1142800 -410.41773 -410.41773 1.8284046 0.71465592 4.2260029 0.54455495 -410.41773 0 1142883 -410.41773 -410.41773 0.11452175 0.077909295 0.12393358 0.14172237 -410.41773 0 Loop time of 0.2877 on 1 procs for 280 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 = -410.416570753 -410.417729281 -410.417729281 Force two-norm initial, final = 0.529653 0.000209889 Force max component initial, final = 0.3954 0.00012126 Final line search alpha, max atom move = 1 0.00012126 Iterations, force evaluations = 280 560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23718 | 0.23718 | 0.23718 | 0.0 | 82.44 Neigh | 0.017119 | 0.017119 | 0.017119 | 0.0 | 5.95 Comm | 0.00879 | 0.00879 | 0.00879 | 0.0 | 3.06 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.01 Modify | 0.00026751 | 0.00026751 | 0.00026751 | 0.0 | 0.09 Other | | 0.0243 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1142883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142883 -410.44693 -410.44693 -84.943317 286.45685 -227.08459 -314.20222 -410.44693 0 1142900 -410.44742 -410.44742 99.510968 66.540673 168.73712 63.255113 -410.44742 0 1143000 -410.44751 -410.44751 1.9021522 1.7133053 2.0815519 1.9115995 -410.44751 0 1143100 -410.44751 -410.44751 -1.8126828 -0.92912951 -2.533585 -1.9753339 -410.44751 0 1143200 -410.44751 -410.44751 0.10352605 0.43410315 0.024515831 -0.14804084 -410.44751 0 1143300 -410.44751 -410.44751 0.042944814 0.043682244 0.37322809 -0.2880759 -410.44751 0 1143400 -410.44751 -410.44751 -0.012390954 -0.27810167 0.13827541 0.1026534 -410.44751 0 1143500 -410.44751 -410.44751 -0.0039547267 0.0052996533 0.02031426 -0.037478093 -410.44751 0 1143600 -410.44751 -410.44751 0.0012056039 -0.0043370369 0.0027081623 0.0052456862 -410.44751 0 1143700 -410.44751 -410.44751 1.2540573e-07 2.0120883e-06 -1.1482142e-06 -4.8765684e-07 -410.44751 0 1143800 -410.44751 -410.44751 -6.9187299e-08 -8.6792065e-08 -6.4474465e-08 -5.6295367e-08 -410.44751 0 1143900 -410.44751 -410.44751 -9.8516162e-10 -8.6304693e-10 -8.7950074e-10 -1.2129372e-09 -410.44751 0 1143901 -410.44751 -410.44751 1.1999514e-09 1.8275221e-10 1.9152487e-09 1.5018532e-09 -410.44751 0 Loop time of 1.05912 on 1 procs for 1018 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.446927253 -410.447514139 -410.447514139 Force two-norm initial, final = 0.421867 2.61306e-12 Force max component initial, final = 0.268773 1.63851e-12 Final line search alpha, max atom move = 1 1.63851e-12 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9132 | 0.9132 | 0.9132 | 0.0 | 86.22 Neigh | 0.019068 | 0.019068 | 0.019068 | 0.0 | 1.80 Comm | 0.029797 | 0.029797 | 0.029797 | 0.0 | 2.81 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.02 Modify | 0.00099397 | 0.00099397 | 0.00099397 | 0.0 | 0.09 Other | | 0.09585 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1143901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143901 -410.45726 -410.45726 -39.355946 241.10442 -222.80209 -136.37017 -410.45726 0 1144000 -410.4574 -410.4574 0.16247708 0.35251519 0.40022781 -0.26531175 -410.4574 0 1144100 -410.4574 -410.4574 -0.56935422 -0.32129369 -0.46083658 -0.9259324 -410.4574 0 1144200 -410.4574 -410.4574 0.1196468 0.0028253574 0.23264728 0.12346776 -410.4574 0 1144300 -410.4574 -410.4574 0.029302462 0.025710784 0.019405081 0.042791521 -410.4574 0 1144400 -410.4574 -410.4574 0.00082445296 0.00042828448 0.00075039851 0.0012946759 -410.4574 0 1144500 -410.4574 -410.4574 0.0001163174 8.8132527e-05 0.00015721844 0.00010360125 -410.4574 0 1144600 -410.4574 -410.4574 4.3229406e-07 3.9823252e-07 -8.4807619e-07 1.7467258e-06 -410.4574 0 1144700 -410.4574 -410.4574 -4.7062246e-08 -4.8695076e-08 -3.6330158e-08 -5.6161504e-08 -410.4574 0 1144769 -410.4574 -410.4574 1.6765281e-09 1.3713012e-09 1.82492e-09 1.8333632e-09 -410.4574 0 Loop time of 0.942918 on 1 procs for 868 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 = -410.457255086 -410.457397351 -410.457397351 Force two-norm initial, final = 0.306173 2.99578e-12 Force max component initial, final = 0.206229 1.56824e-12 Final line search alpha, max atom move = 1 1.56824e-12 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81765 | 0.81765 | 0.81765 | 0.0 | 86.71 Neigh | 0.01077 | 0.01077 | 0.01077 | 0.0 | 1.14 Comm | 0.026557 | 0.026557 | 0.026557 | 0.0 | 2.82 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.02 Modify | 0.0009656 | 0.0009656 | 0.0009656 | 0.0 | 0.10 Other | | 0.0868 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 20 Dangerous builds = 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 : 1144769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144769 -410.44439 -410.44439 50.017279 192.18743 -194.07386 151.93827 -410.44439 0 1144800 -410.44458 -410.44458 -35.100074 -68.994178 -35.007827 -1.2982182 -410.44458 0 1144900 -410.4446 -410.4446 -1.5669779 0.73207409 -4.9529426 -0.48006521 -410.4446 0 1145000 -410.44461 -410.44461 0.21825043 -0.20207365 1.3098674 -0.45304244 -410.44461 0 1145100 -410.44461 -410.44461 -0.049424083 0.11979427 -0.40930873 0.14124221 -410.44461 0 1145193 -410.44461 -410.44461 -0.00082809594 0.002065546 -0.00078034748 -0.0037694863 -410.44461 0 Loop time of 0.464172 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 = -410.444385446 -410.444605171 -410.444605171 Force two-norm initial, final = 0.271861 6.14206e-06 Force max component initial, final = 0.165994 3.22399e-06 Final line search alpha, max atom move = 1 3.22399e-06 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39275 | 0.39275 | 0.39275 | 0.0 | 84.61 Neigh | 0.015369 | 0.015369 | 0.015369 | 0.0 | 3.31 Comm | 0.013594 | 0.013594 | 0.013594 | 0.0 | 2.93 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00043416 | 0.00043416 | 0.00043416 | 0.0 | 0.09 Other | | 0.04193 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1145193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145193 -410.40716 -410.40716 135.92527 117.65761 -150.39913 440.51732 -410.40716 0 1145200 -410.40782 -410.40782 49.563763 41.446591 37.546616 69.698082 -410.40782 0 1145300 -410.40809 -410.40809 1.0548429 0.55313809 1.300072 1.3113186 -410.40809 0 1145400 -410.40809 -410.40809 -0.23999173 -0.68094726 0.4049098 -0.44393773 -410.40809 0 1145500 -410.40809 -410.40809 -0.0871269 0.21039246 0.28648604 -0.7582592 -410.40809 0 1145600 -410.40809 -410.40809 -0.054356113 0.49769806 -0.22411626 -0.43665014 -410.40809 0 1145700 -410.40809 -410.40809 0.0001673803 0.0011263957 -0.00030620405 -0.0003180507 -410.40809 0 1145800 -410.40809 -410.40809 4.0441135e-07 2.4930035e-05 -1.2385564e-05 -1.1331236e-05 -410.40809 0 1145900 -410.40809 -410.40809 4.5318232e-08 -9.534305e-08 2.0233352e-06 -1.7920374e-06 -410.40809 0 1145993 -410.40809 -410.40809 3.8948561e-08 5.9268937e-08 3.2863946e-08 2.4712802e-08 -410.40809 0 Loop time of 0.840391 on 1 procs for 800 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.407164203 -410.408094585 -410.408094585 Force two-norm initial, final = 0.427782 6.21539e-11 Force max component initial, final = 0.376795 5.06996e-11 Final line search alpha, max atom move = 1 5.06996e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71964 | 0.71964 | 0.71964 | 0.0 | 85.63 Neigh | 0.020193 | 0.020193 | 0.020193 | 0.0 | 2.40 Comm | 0.024099 | 0.024099 | 0.024099 | 0.0 | 2.87 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 0.09 Other | | 0.07552 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1145993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145993 -410.34729 -410.34729 224.53538 68.081172 -63.354373 668.87935 -410.34729 0 1146000 -410.34891 -410.34891 87.99803 79.386115 67.619831 116.98814 -410.34891 0 1146100 -410.34955 -410.34955 -0.69882358 17.077302 2.69331 -21.867083 -410.34955 0 1146200 -410.34956 -410.34956 -0.15500206 -0.77183336 0.24755251 0.059274654 -410.34956 0 1146300 -410.34956 -410.34956 0.058761692 -0.21813838 0.46328044 -0.068856989 -410.34956 0 1146400 -410.34956 -410.34956 -0.31308712 -0.031048258 -0.13386007 -0.77435304 -410.34956 0 1146500 -410.34956 -410.34956 0.047763413 0.038014603 0.069463424 0.035812211 -410.34956 0 1146597 -410.34956 -410.34956 -0.0020126168 -0.002051915 -0.00084940145 -0.0031365341 -410.34956 0 Loop time of 0.637896 on 1 procs for 604 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.347294448 -410.349557383 -410.349557383 Force two-norm initial, final = 0.608897 3.31951e-06 Force max component initial, final = 0.572183 2.68276e-06 Final line search alpha, max atom move = 1 2.68276e-06 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5311 | 0.5311 | 0.5311 | 0.0 | 83.26 Neigh | 0.031784 | 0.031784 | 0.031784 | 0.0 | 4.98 Comm | 0.019043 | 0.019043 | 0.019043 | 0.0 | 2.99 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00062656 | 0.00062656 | 0.00062656 | 0.0 | 0.10 Other | | 0.05523 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 1146597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146597 -410.2703 -410.2703 234.22717 -79.786773 -72.698327 855.16661 -410.2703 0 1146600 -410.27089 -410.27089 534.73438 297.00645 209.59904 1097.5977 -410.27089 0 1146700 -410.27384 -410.27384 -0.2607282 6.0273254 2.9092044 -9.7187144 -410.27384 0 1146800 -410.27385 -410.27385 0.44084946 0.82881555 0.18990962 0.30382322 -410.27385 0 1146900 -410.27385 -410.27385 -0.019620177 -0.20138652 0.056717903 0.085808084 -410.27385 0 1147000 -410.27385 -410.27385 -0.18641822 -1.7189446 0.20969635 0.94999356 -410.27385 0 1147100 -410.27385 -410.27385 -0.00015547854 -0.00020529423 0.00074112395 -0.0010022653 -410.27385 0 1147200 -410.27385 -410.27385 2.4179462e-05 0.00017818136 -6.1521481e-06 -9.9490827e-05 -410.27385 0 1147300 -410.27385 -410.27385 5.9853616e-07 -4.3938861e-08 3.0549536e-07 1.534052e-06 -410.27385 0 1147400 -410.27385 -410.27385 -1.3081343e-09 -4.6253284e-09 5.5720066e-09 -4.8710811e-09 -410.27385 0 1147500 -410.27385 -410.27385 1.0090121e-09 3.4170937e-10 1.8888621e-09 7.9646466e-10 -410.27385 0 1147537 -410.27385 -410.27385 3.3477407e-09 5.4973514e-09 -1.1586248e-09 5.7044956e-09 -410.27385 0 Loop time of 0.991741 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 = -410.270304207 -410.273847844 -410.273847844 Force two-norm initial, final = 0.775749 6.94778e-12 Force max component initial, final = 0.731669 4.87968e-12 Final line search alpha, max atom move = 1 4.87968e-12 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83934 | 0.83934 | 0.83934 | 0.0 | 84.63 Neigh | 0.035094 | 0.035094 | 0.035094 | 0.0 | 3.54 Comm | 0.028898 | 0.028898 | 0.028898 | 0.0 | 2.91 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.02 Modify | 0.00094891 | 0.00094891 | 0.00094891 | 0.0 | 0.10 Other | | 0.08723 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1147537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147537 -410.18224 -410.18224 287.9133 -139.46432 -7.6313109 1010.8355 -410.18224 0 1147600 -410.1869 -410.1869 15.943463 20.368331 11.072819 16.38924 -410.1869 0 1147700 -410.187 -410.187 -3.4837936 -1.2370224 -4.3876087 -4.8267498 -410.187 0 1147800 -410.187 -410.187 -0.95550466 -2.5080175 -4.1781341 3.8196377 -410.187 0 1147900 -410.187 -410.187 0.0073875149 0.003811741 -0.0062772593 0.024628063 -410.187 0 1147974 -410.187 -410.187 8.6342593e-06 6.9040918e-05 0.00027179137 -0.00031492951 -410.187 0 Loop time of 0.497792 on 1 procs for 437 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.182237756 -410.187002195 -410.187002195 Force two-norm initial, final = 0.916933 3.74458e-07 Force max component initial, final = 0.865026 2.69447e-07 Final line search alpha, max atom move = 1 2.69447e-07 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39976 | 0.39976 | 0.39976 | 0.0 | 80.31 Neigh | 0.03882 | 0.03882 | 0.03882 | 0.0 | 7.80 Comm | 0.015748 | 0.015748 | 0.015748 | 0.0 | 3.16 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00050855 | 0.00050855 | 0.00050855 | 0.0 | 0.10 Other | | 0.04288 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 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 : 1147974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147974 -410.09083 -410.09083 317.73523 -179.05542 42.184738 1090.0764 -410.09083 0 1148000 -410.0958 -410.0958 -34.813097 -60.203892 -24.416416 -19.818984 -410.0958 0 1148100 -410.09615 -410.09615 -2.622164 -6.8131615 5.953075 -7.0064055 -410.09615 0 1148200 -410.09615 -410.09615 0.072079586 0.58514393 0.6248173 -0.99372248 -410.09615 0 1148300 -410.09615 -410.09615 0.010454608 0.023952687 -0.041470498 0.048881633 -410.09615 0 1148400 -410.09615 -410.09615 0.00013493924 5.6144006e-05 0.00029578395 5.2889772e-05 -410.09615 0 1148500 -410.09615 -410.09615 1.8486481e-08 9.1165261e-07 -1.0301388e-06 1.7394559e-07 -410.09615 0 1148506 -410.09615 -410.09615 5.9075468e-07 6.7110215e-07 4.9568069e-07 6.054812e-07 -410.09615 0 Loop time of 0.571645 on 1 procs for 532 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 = -410.090832914 -410.096149881 -410.096149881 Force two-norm initial, final = 0.991891 8.83742e-10 Force max component initial, final = 0.933072 5.74742e-10 Final line search alpha, max atom move = 1 5.74742e-10 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46456 | 0.46456 | 0.46456 | 0.0 | 81.27 Neigh | 0.041427 | 0.041427 | 0.041427 | 0.0 | 7.25 Comm | 0.01753 | 0.01753 | 0.01753 | 0.0 | 3.07 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00053144 | 0.00053144 | 0.00053144 | 0.0 | 0.09 Other | | 0.04746 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1148506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148506 -410.00129 -410.00129 297.88721 -204.52161 14.438093 1083.7451 -410.00129 0 1148600 -410.00642 -410.00642 -4.4400745 -29.169563 -2.6162828 18.465622 -410.00642 0 1148700 -410.00644 -410.00644 -0.22562746 1.4198681 1.4128352 -3.5095856 -410.00644 0 1148800 -410.00644 -410.00644 0.13726966 0.20671079 0.2287616 -0.023663396 -410.00644 0 1148900 -410.00644 -410.00644 6.6501455e-07 5.9640604e-06 7.6819966e-08 -4.0458367e-06 -410.00644 0 1149000 -410.00644 -410.00644 7.8869824e-09 3.3490084e-07 -2.7351885e-07 -3.7721046e-08 -410.00644 0 1149019 -410.00644 -410.00644 -1.8490595e-08 -2.4566786e-08 2.2720334e-08 -5.3625334e-08 -410.00644 0 Loop time of 0.570633 on 1 procs for 513 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.001285422 -410.006437368 -410.006437368 Force two-norm initial, final = 0.988364 5.42812e-11 Force max component initial, final = 0.927908 4.59054e-11 Final line search alpha, max atom move = 1 4.59054e-11 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46677 | 0.46677 | 0.46677 | 0.0 | 81.80 Neigh | 0.037167 | 0.037167 | 0.037167 | 0.0 | 6.51 Comm | 0.017281 | 0.017281 | 0.017281 | 0.0 | 3.03 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.02 Modify | 0.00052857 | 0.00052857 | 0.00052857 | 0.0 | 0.09 Other | | 0.04878 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1149019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149019 -410.0378 -410.0378 -96.854083 -13.411269 81.399742 -358.55072 -410.0378 0 1149100 -410.03838 -410.03838 6.1261747 6.9560046 6.3101563 5.1123632 -410.03838 0 1149200 -410.03839 -410.03839 -1.5655382 -1.9398894 -0.47214249 -2.2845826 -410.03839 0 1149300 -410.03839 -410.03839 -0.13612784 -0.45319193 0.30035744 -0.25554903 -410.03839 0 1149400 -410.03839 -410.03839 0.093785897 0.1073614 0.099197433 0.074798858 -410.03839 0 1149500 -410.03839 -410.03839 -0.0053141748 -0.0043862189 -0.0042637581 -0.0072925475 -410.03839 0 1149600 -410.03839 -410.03839 -2.0358926e-05 -1.5630578e-05 -1.1249747e-05 -3.4196451e-05 -410.03839 0 1149700 -410.03839 -410.03839 5.8525564e-08 1.1620309e-07 -4.0106683e-08 9.9480282e-08 -410.03839 0 1149800 -410.03839 -410.03839 -1.0786594e-08 -1.2946005e-08 -1.1283557e-08 -8.1302208e-09 -410.03839 0 1149842 -410.03839 -410.03839 -3.4003758e-09 1.4586039e-09 -3.958136e-09 -7.7015954e-09 -410.03839 0 Loop time of 0.888696 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 = -410.03779753 -410.038392074 -410.038392074 Force two-norm initial, final = 0.328768 8.35305e-12 Force max component initial, final = 0.307076 6.59639e-12 Final line search alpha, max atom move = 1 6.59639e-12 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76895 | 0.76895 | 0.76895 | 0.0 | 86.53 Neigh | 0.01298 | 0.01298 | 0.01298 | 0.0 | 1.46 Comm | 0.024963 | 0.024963 | 0.024963 | 0.0 | 2.81 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.02 Modify | 0.00094008 | 0.00094008 | 0.00094008 | 0.0 | 0.11 Other | | 0.08068 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1149842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149842 -409.95213 -409.95213 236.68247 -241.27868 -22.347222 973.6733 -409.95213 0 1149900 -409.95622 -409.95622 38.526007 -1.5702014 48.383407 68.764817 -409.95622 0 1150000 -409.95631 -409.95631 0.12016576 2.7009161 -1.2475439 -1.0928749 -409.95631 0 1150100 -409.95631 -409.95631 0.88946092 0.45090008 3.2540485 -1.0365658 -409.95631 0 1150200 -409.95631 -409.95631 -0.060857576 -0.064304326 -0.031251458 -0.087016943 -409.95631 0 1150300 -409.95631 -409.95631 -0.016187108 -0.0101999 0.024579545 -0.062940969 -409.95631 0 1150344 -409.95631 -409.95631 -0.0078449011 -0.0096143057 -0.0069811561 -0.0069392416 -409.95631 0 Loop time of 0.572836 on 1 procs for 502 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.952134845 -409.956307427 -409.956307427 Force two-norm initial, final = 0.897666 1.46577e-05 Force max component initial, final = 0.833811 8.23692e-06 Final line search alpha, max atom move = 1 8.23692e-06 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46207 | 0.46207 | 0.46207 | 0.0 | 80.66 Neigh | 0.044453 | 0.044453 | 0.044453 | 0.0 | 7.76 Comm | 0.017532 | 0.017532 | 0.017532 | 0.0 | 3.06 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00052857 | 0.00052857 | 0.00052857 | 0.0 | 0.09 Other | | 0.04815 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 1150344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150344 -409.88017 -409.88017 277.85898 -175.18312 45.600354 963.15972 -409.88017 0 1150400 -409.88409 -409.88409 2.328048 108.74483 -23.229444 -78.531246 -409.88409 0 1150500 -409.88416 -409.88416 -5.951406 -5.9417141 -4.2234213 -7.6890825 -409.88416 0 1150600 -409.88416 -409.88416 0.048734967 -0.16150007 -0.0030814145 0.31078639 -409.88416 0 1150700 -409.88416 -409.88416 -0.051600987 -0.12879932 -0.0008592309 -0.025144407 -409.88416 0 1150800 -409.88416 -409.88416 -0.0034481942 -0.0060060419 0.0015733377 -0.0059118784 -409.88416 0 1150839 -409.88416 -409.88416 2.3036543e-07 1.8038089e-05 -4.2301669e-06 -1.3116826e-05 -409.88416 0 Loop time of 0.505118 on 1 procs for 495 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.880170549 -409.884158729 -409.884158729 Force two-norm initial, final = 0.874566 9.79332e-08 Force max component initial, final = 0.825009 2.31916e-08 Final line search alpha, max atom move = 1 2.31916e-08 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42566 | 0.42566 | 0.42566 | 0.0 | 84.27 Neigh | 0.021291 | 0.021291 | 0.021291 | 0.0 | 4.22 Comm | 0.014741 | 0.014741 | 0.014741 | 0.0 | 2.92 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.02 Modify | 0.00050044 | 0.00050044 | 0.00050044 | 0.0 | 0.10 Other | | 0.04282 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1150839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150839 -409.81999 -409.81999 243.63507 -180.30509 52.491661 858.71864 -409.81999 0 1150900 -409.82295 -409.82295 -2.2983819 0.59367715 -4.8300658 -2.6587569 -409.82295 0 1151000 -409.82302 -409.82302 -4.4189822 -5.6923042 0.014191788 -7.5788343 -409.82302 0 1151100 -409.82302 -409.82302 -0.45596241 -0.72135162 0.32956216 -0.97609778 -409.82302 0 1151200 -409.82302 -409.82302 0.27151171 0.49442347 0.41228179 -0.092170152 -409.82302 0 1151300 -409.82302 -409.82302 0.0002816246 -0.0007258927 0.0004908558 0.0010799107 -409.82302 0 1151400 -409.82302 -409.82302 3.24686e-05 -2.3996659e-05 -0.00018702875 0.00030843121 -409.82302 0 1151500 -409.82302 -409.82302 2.2387243e-06 3.9241469e-06 4.9379307e-07 2.2982328e-06 -409.82302 0 1151600 -409.82302 -409.82302 -1.10728e-08 -8.7615151e-08 4.539265e-08 9.0041022e-09 -409.82302 0 1151643 -409.82302 -409.82302 -3.7083907e-08 -3.7530811e-08 -2.3134845e-08 -5.0586066e-08 -409.82302 0 Loop time of 0.865232 on 1 procs for 804 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.819993937 -409.823024861 -409.823024861 Force two-norm initial, final = 0.782036 5.7714e-11 Force max component initial, final = 0.735756 4.33373e-11 Final line search alpha, max atom move = 1 4.33373e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72958 | 0.72958 | 0.72958 | 0.0 | 84.32 Neigh | 0.03407 | 0.03407 | 0.03407 | 0.0 | 3.94 Comm | 0.024917 | 0.024917 | 0.024917 | 0.0 | 2.88 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00082731 | 0.00082731 | 0.00082731 | 0.0 | 0.10 Other | | 0.07568 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 72 Dangerous builds = 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 : 1151643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151643 -409.77152 -409.77152 172.45776 -147.13293 30.537019 633.9692 -409.77152 0 1151700 -409.77323 -409.77323 0.081362791 -28.919822 28.977281 0.18662981 -409.77323 0 1151800 -409.77325 -409.77325 -1.5099117 -0.76838388 -2.2214824 -1.5398687 -409.77325 0 1151900 -409.77325 -409.77325 0.27466109 0.042810343 0.27113354 0.5100394 -409.77325 0 1152000 -409.77325 -409.77325 -0.0005814034 -0.0063273623 -0.0013038753 0.0058870273 -409.77325 0 1152045 -409.77325 -409.77325 -8.3144954e-05 -0.00014630513 5.2117492e-05 -0.00015524723 -409.77325 0 Loop time of 0.440613 on 1 procs for 402 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.771518897 -409.773252773 -409.773252773 Force two-norm initial, final = 0.582332 2.62021e-07 Force max component initial, final = 0.543323 1.33038e-07 Final line search alpha, max atom move = 1 1.33038e-07 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37063 | 0.37063 | 0.37063 | 0.0 | 84.12 Neigh | 0.018627 | 0.018627 | 0.018627 | 0.0 | 4.23 Comm | 0.012843 | 0.012843 | 0.012843 | 0.0 | 2.91 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00044656 | 0.00044656 | 0.00044656 | 0.0 | 0.10 Other | | 0.03799 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 39 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 : 1152045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152045 -409.73443 -409.73443 129.70574 -110.48027 23.91743 475.68005 -409.73443 0 1152100 -409.73538 -409.73538 -9.1882135 -20.279352 -19.067824 11.782536 -409.73538 0 1152200 -409.73542 -409.73542 -0.31723507 -0.285961 -0.30919267 -0.35655154 -409.73542 0 1152300 -409.73542 -409.73542 0.10063918 -0.13973511 0.027582072 0.41407057 -409.73542 0 1152400 -409.73542 -409.73542 0.081952023 0.16053271 -0.016507508 0.10183087 -409.73542 0 1152500 -409.73542 -409.73542 0.020006366 0.010463432 0.036044692 0.013510972 -409.73542 0 1152557 -409.73542 -409.73542 0.00051471336 -0.00078934902 0.0017445387 0.00058895037 -409.73542 0 Loop time of 0.546227 on 1 procs for 512 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.734432199 -409.73541845 -409.73541845 Force two-norm initial, final = 0.436958 1.96927e-06 Force max component initial, final = 0.407739 1.49554e-06 Final line search alpha, max atom move = 1 1.49554e-06 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45652 | 0.45652 | 0.45652 | 0.0 | 83.58 Neigh | 0.026299 | 0.026299 | 0.026299 | 0.0 | 4.81 Comm | 0.016068 | 0.016068 | 0.016068 | 0.0 | 2.94 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00054693 | 0.00054693 | 0.00054693 | 0.0 | 0.10 Other | | 0.04669 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1152557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152557 -409.70959 -409.70959 86.699306 -68.680728 14.843097 313.93555 -409.70959 0 1152600 -409.71001 -409.71001 7.1591347 51.786009 -52.860785 22.55218 -409.71001 0 1152700 -409.71003 -409.71003 -0.65998371 -2.8631624 2.2338645 -1.3506532 -409.71003 0 1152800 -409.71003 -409.71003 0.52383634 1.0761597 0.39308894 0.10226036 -409.71003 0 1152900 -409.71003 -409.71003 -0.055442653 0.094701941 -0.012950399 -0.2480795 -409.71003 0 1153000 -409.71003 -409.71003 0.00081411868 0.0011601136 0.00059836314 0.0006838793 -409.71003 0 1153100 -409.71003 -409.71003 1.0131755e-05 -0.00014250529 0.00014039643 3.2504123e-05 -409.71003 0 1153200 -409.71003 -409.71003 1.9467818e-07 -1.4391225e-07 1.3583179e-07 5.92115e-07 -409.71003 0 1153238 -409.71003 -409.71003 -4.7763666e-08 -3.3112162e-08 -7.0003644e-08 -4.0175193e-08 -409.71003 0 Loop time of 0.708646 on 1 procs for 681 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.70959118 -409.710028789 -409.710028789 Force two-norm initial, final = 0.287666 9.27682e-11 Force max component initial, final = 0.269133 6.00181e-11 Final line search alpha, max atom move = 1 6.00181e-11 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60979 | 0.60979 | 0.60979 | 0.0 | 86.05 Neigh | 0.015304 | 0.015304 | 0.015304 | 0.0 | 2.16 Comm | 0.020032 | 0.020032 | 0.020032 | 0.0 | 2.83 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00066829 | 0.00066829 | 0.00066829 | 0.0 | 0.09 Other | | 0.06271 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1153238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153238 -409.6981 -409.6981 89.251439 79.469059 8.0474858 180.23777 -409.6981 0 1153300 -409.69825 -409.69825 -1.9142972 -7.9790281 3.0176781 -0.78154168 -409.69825 0 1153400 -409.69825 -409.69825 0.28185258 0.56003062 -1.7869276 2.0724548 -409.69825 0 1153500 -409.69825 -409.69825 0.027601785 0.011460913 0.038371501 0.032972941 -409.69825 0 1153545 -409.69825 -409.69825 0.0010565832 -0.00019446855 0.0023709674 0.00099325063 -409.69825 0 Loop time of 0.353384 on 1 procs for 307 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.698101673 -409.698254008 -409.698254008 Force two-norm initial, final = 0.175698 5.27785e-06 Force max component initial, final = 0.15453 2.033e-06 Final line search alpha, max atom move = 1 2.033e-06 Iterations, force evaluations = 307 614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29939 | 0.29939 | 0.29939 | 0.0 | 84.72 Neigh | 0.010979 | 0.010979 | 0.010979 | 0.0 | 3.11 Comm | 0.010283 | 0.010283 | 0.010283 | 0.0 | 2.91 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.01 Modify | 0.00034165 | 0.00034165 | 0.00034165 | 0.0 | 0.10 Other | | 0.03234 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19530 ave 19530 max 19530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19530 Ave neighs/atom = 168.362 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 : 1153545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153545 -409.69974 -409.69974 -10.603983 -5.7903011 -3.4730352 -22.548612 -409.69974 0 1153600 -409.69975 -409.69975 -0.76747865 -0.61866888 -0.90828862 -0.77547845 -409.69975 0 1153700 -409.69975 -409.69975 0.52265069 -0.57163001 0.81260394 1.3269781 -409.69975 0 1153800 -409.69975 -409.69975 -0.04538307 0.061513712 0.067976619 -0.26563954 -409.69975 0 1153900 -409.69975 -409.69975 -0.25390924 -0.26718439 -0.27101927 -0.22352406 -409.69975 0 1154000 -409.69975 -409.69975 3.1985107e-05 -0.00012364227 0.00016884205 5.0755539e-05 -409.69975 0 1154100 -409.69975 -409.69975 1.952706e-08 2.1498831e-07 -2.0338184e-07 4.6974713e-08 -409.69975 0 1154200 -409.69975 -409.69975 1.8651005e-08 6.6230899e-09 4.6886021e-08 2.4439046e-09 -409.69975 0 1154300 -409.69975 -409.69975 -1.8129866e-09 -4.8914854e-09 2.4650974e-09 -3.0125717e-09 -409.69975 0 1154320 -409.69975 -409.69975 8.2662062e-09 1.1726381e-08 2.8010612e-09 1.0271176e-08 -409.69975 0 Loop time of 0.830461 on 1 procs for 775 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.699740472 -409.699752813 -409.699752813 Force two-norm initial, final = 0.0242215 1.45505e-11 Force max component initial, final = 0.019334 1.00546e-11 Final line search alpha, max atom move = 1 1.00546e-11 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72718 | 0.72718 | 0.72718 | 0.0 | 87.56 Neigh | 0.0046828 | 0.0046828 | 0.0046828 | 0.0 | 0.56 Comm | 0.022674 | 0.022674 | 0.022674 | 0.0 | 2.73 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00077677 | 0.00077677 | 0.00077677 | 0.0 | 0.09 Other | | 0.075 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1154320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154320 -409.71476 -409.71476 -89.417082 -45.718742 -12.525095 -210.00741 -409.71476 0 1154400 -409.71496 -409.71496 -18.396087 -24.815691 -15.570377 -14.802193 -409.71496 0 1154500 -409.71497 -409.71497 -0.80215419 -0.68939035 -0.77935424 -0.93771798 -409.71497 0 1154600 -409.71497 -409.71497 -0.45841181 -0.70589928 -0.22958718 -0.43974897 -409.71497 0 1154700 -409.71497 -409.71497 -0.0035005246 -0.0035813898 -0.0002263897 -0.0066937943 -409.71497 0 1154800 -409.71497 -409.71497 -0.00075529315 -0.00041142167 -0.0010916182 -0.00076283955 -409.71497 0 1154900 -409.71497 -409.71497 -0.00018991268 -8.8604684e-05 -0.00026212331 -0.00021901005 -409.71497 0 1155000 -409.71497 -409.71497 -1.626922e-06 1.5751231e-07 -4.668879e-06 -3.6939934e-07 -409.71497 0 1155100 -409.71497 -409.71497 1.2713275e-08 -1.6608952e-08 -8.6854723e-09 6.3434251e-08 -409.71497 0 1155138 -409.71497 -409.71497 -3.5396579e-09 -5.2801059e-09 -5.3880858e-09 4.9217895e-11 -409.71497 0 Loop time of 0.901053 on 1 procs for 818 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.714763434 -409.714966047 -409.714966047 Force two-norm initial, final = 0.192503 7.27189e-12 Force max component initial, final = 0.180066 4.61944e-12 Final line search alpha, max atom move = 1 4.61944e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77887 | 0.77887 | 0.77887 | 0.0 | 86.44 Neigh | 0.013462 | 0.013462 | 0.013462 | 0.0 | 1.49 Comm | 0.025313 | 0.025313 | 0.025313 | 0.0 | 2.81 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.02 Modify | 0.00087762 | 0.00087762 | 0.00087762 | 0.0 | 0.10 Other | | 0.08237 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 1155138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155138 -409.74281 -409.74281 -96.074925 77.326899 -20.904985 -344.64669 -409.74281 0 1155200 -409.74334 -409.74334 -0.74395238 1.0432523 -1.381383 -1.8937265 -409.74334 0 1155300 -409.74335 -409.74335 0.15495093 0.14774444 0.21130243 0.10580593 -409.74335 0 1155400 -409.74335 -409.74335 0.12294569 0.20434811 0.12802458 0.036464374 -409.74335 0 1155500 -409.74335 -409.74335 0.0034620622 2.3285289e-05 0.0027533961 0.0076095051 -409.74335 0 1155600 -409.74335 -409.74335 -3.553382e-06 -1.4355769e-05 2.7351406e-05 -2.3655783e-05 -409.74335 0 1155700 -409.74335 -409.74335 -8.5484058e-08 -3.0823568e-07 -3.1047031e-07 3.6225382e-07 -409.74335 0 1155800 -409.74335 -409.74335 7.8494565e-08 1.1050589e-07 8.1430878e-08 4.3546924e-08 -409.74335 0 1155900 -409.74335 -409.74335 -6.7742235e-09 2.0245277e-08 -3.5850671e-08 -4.7172763e-09 -409.74335 0 1155959 -409.74335 -409.74335 -6.9139954e-10 -4.9687096e-09 6.663673e-09 -3.769162e-09 -409.74335 0 Loop time of 0.866831 on 1 procs for 821 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 = -409.742810763 -409.743352105 -409.743352105 Force two-norm initial, final = 0.316076 8.29094e-12 Force max component initial, final = 0.295484 5.71261e-12 Final line search alpha, max atom move = 1 5.71261e-12 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74925 | 0.74925 | 0.74925 | 0.0 | 86.44 Neigh | 0.016409 | 0.016409 | 0.016409 | 0.0 | 1.89 Comm | 0.023925 | 0.023925 | 0.023925 | 0.0 | 2.76 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00085783 | 0.00085783 | 0.00085783 | 0.0 | 0.10 Other | | 0.07624 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1155959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155959 -409.78295 -409.78295 -134.03606 116.52845 -28.233726 -490.40289 -409.78295 0 1156000 -409.78401 -409.78401 -1.0636933 -22.252904 40.74885 -21.687025 -409.78401 0 1156100 -409.78406 -409.78406 -0.8290412 1.6862636 -3.8006624 -0.37272476 -409.78406 0 1156200 -409.78406 -409.78406 -2.7202916 -2.9720211 -3.1064226 -2.082431 -409.78406 0 1156300 -409.78406 -409.78406 -0.22572134 -0.37984154 -0.215665 -0.081657474 -409.78406 0 1156373 -409.78406 -409.78406 -0.0013351865 -0.0026031155 0.0040952256 -0.0054976696 -409.78406 0 Loop time of 0.476489 on 1 procs for 414 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.78295216 -409.78405821 -409.78405821 Force two-norm initial, final = 0.450907 7.60649e-06 Force max component initial, final = 0.420405 4.71326e-06 Final line search alpha, max atom move = 1 4.71326e-06 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39352 | 0.39352 | 0.39352 | 0.0 | 82.59 Neigh | 0.02685 | 0.02685 | 0.02685 | 0.0 | 5.64 Comm | 0.01424 | 0.01424 | 0.01424 | 0.0 | 2.99 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.01 Modify | 0.00046587 | 0.00046587 | 0.00046587 | 0.0 | 0.10 Other | | 0.04135 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 54 Dangerous builds = 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 : 1156373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156373 -409.83467 -409.83467 -170.18285 150.0556 -33.983467 -626.6207 -409.83467 0 1156400 -409.83638 -409.83638 -17.164484 19.270554 -91.907231 21.143225 -409.83638 0 1156500 -409.83649 -409.83649 -6.3803222 -6.6695234 -11.849656 -0.6217872 -409.83649 0 1156600 -409.83649 -409.83649 0.26402822 -1.2188454 0.32972731 1.6812027 -409.83649 0 1156700 -409.83649 -409.83649 -0.39868125 -0.8726038 -0.34751579 0.024075848 -409.83649 0 1156800 -409.83649 -409.83649 -0.018057184 0.033543118 -0.062056093 -0.025658576 -409.83649 0 1156900 -409.83649 -409.83649 -0.0088327109 -0.006028293 -0.0098262527 -0.010643587 -409.83649 0 1157000 -409.83649 -409.83649 -4.0659886e-06 7.5795505e-06 -2.4875634e-05 5.0981176e-06 -409.83649 0 1157100 -409.83649 -409.83649 -3.0742361e-08 -2.300333e-07 -2.2029412e-07 3.5810034e-07 -409.83649 0 1157200 -409.83649 -409.83649 -3.8220514e-08 -2.3215553e-08 -5.6649146e-08 -3.4796843e-08 -409.83649 0 1157261 -409.83649 -409.83649 2.7072624e-09 7.1249582e-09 3.3989701e-09 -2.4021411e-09 -409.83649 0 Loop time of 0.961086 on 1 procs for 888 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.834669349 -409.836492395 -409.836492395 Force two-norm initial, final = 0.576404 8.61418e-12 Force max component initial, final = 0.5371 6.10519e-12 Final line search alpha, max atom move = 1 6.10519e-12 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82268 | 0.82268 | 0.82268 | 0.0 | 85.60 Neigh | 0.025587 | 0.025587 | 0.025587 | 0.0 | 2.66 Comm | 0.027246 | 0.027246 | 0.027246 | 0.0 | 2.83 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00093794 | 0.00093794 | 0.00093794 | 0.0 | 0.10 Other | | 0.08447 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 1157261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157261 -409.89699 -409.89699 -201.76943 176.2685 -36.222919 -745.35386 -409.89699 0 1157300 -409.89953 -409.89953 61.427069 11.522018 40.328404 132.43079 -409.89953 0 1157400 -409.89962 -409.89962 -3.6574213 -6.770941 -5.2702397 1.0689168 -409.89962 0 1157500 -409.89962 -409.89962 -4.2175697 -7.6956475 -1.1551758 -3.8018857 -409.89962 0 1157600 -409.89962 -409.89962 -2.0519493 -2.812597 -0.98157704 -2.3616739 -409.89962 0 1157700 -409.89962 -409.89962 0.36172491 0.5602969 0.32072482 0.20415302 -409.89962 0 1157800 -409.89962 -409.89962 0.0013591358 0.00070124327 0.0025740905 0.00080207361 -409.89962 0 1157900 -409.89962 -409.89962 0.00019996451 -0.00076308945 0.0017287176 -0.00036573467 -409.89962 0 1158000 -409.89962 -409.89962 7.42106e-08 -1.0520541e-06 9.7371084e-07 3.0097506e-07 -409.89962 0 1158065 -409.89962 -409.89962 3.445729e-08 -1.1707188e-08 7.3246836e-08 4.1832221e-08 -409.89962 0 Loop time of 0.894888 on 1 procs for 804 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 = -409.896985826 -409.899623933 -409.899623933 Force two-norm initial, final = 0.685294 8.45446e-11 Force max component initial, final = 0.638754 6.27599e-11 Final line search alpha, max atom move = 1 6.27599e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75599 | 0.75599 | 0.75599 | 0.0 | 84.48 Neigh | 0.033744 | 0.033744 | 0.033744 | 0.0 | 3.77 Comm | 0.025964 | 0.025964 | 0.025964 | 0.0 | 2.90 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00085855 | 0.00085855 | 0.00085855 | 0.0 | 0.10 Other | | 0.07815 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 1158065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158065 -409.96914 -409.96914 -247.13005 154.51358 -16.221138 -879.6826 -409.96914 0 1158100 -409.97275 -409.97275 130.80938 80.71084 137.98033 173.73697 -409.97275 0 1158200 -409.97303 -409.97303 2.2151498 -0.50488174 4.6229684 2.5273627 -409.97303 0 1158300 -409.97304 -409.97304 0.004528966 -0.7074399 1.276123 -0.5550962 -409.97304 0 1158400 -409.97304 -409.97304 0.36123857 0.14070733 0.33629922 0.60670916 -409.97304 0 1158491 -409.97304 -409.97304 -0.00067751536 0.0012354112 -0.0013428603 -0.0019250969 -409.97304 0 Loop time of 0.47019 on 1 procs for 426 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.969140011 -409.97304168 -409.97304168 Force two-norm initial, final = 0.79762 4.54038e-06 Force max component initial, final = 0.753707 1.64963e-06 Final line search alpha, max atom move = 1 1.64963e-06 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38389 | 0.38389 | 0.38389 | 0.0 | 81.65 Neigh | 0.032125 | 0.032125 | 0.032125 | 0.0 | 6.83 Comm | 0.014338 | 0.014338 | 0.014338 | 0.0 | 3.05 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.02 Modify | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.09 Other | | 0.03935 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 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 : 1158491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158491 -410.05219 -410.05219 -255.10737 199.85097 -2.9248669 -962.2482 -410.05219 0 1158500 -410.05541 -410.05541 485.98286 432.81152 575.2762 449.86087 -410.05541 0 1158600 -410.05665 -410.05665 -2.776956 -3.900911 0.19155584 -4.6215128 -410.05665 0 1158700 -410.05668 -410.05668 2.0757256 12.173241 3.2539082 -9.1999728 -410.05668 0 1158800 -410.05668 -410.05668 0.50821953 0.32301437 0.68753772 0.5141065 -410.05668 0 1158900 -410.05668 -410.05668 0.0043182995 0.031298121 -0.040963358 0.022620136 -410.05668 0 1159000 -410.05668 -410.05668 0.01652519 0.016959444 0.015045934 0.017570192 -410.05668 0 1159100 -410.05668 -410.05668 0.00019433171 0.0002342374 0.00016508065 0.00018367707 -410.05668 0 1159200 -410.05668 -410.05668 -1.3241729e-06 -7.0795067e-09 1.1049847e-06 -5.0704239e-06 -410.05668 0 1159274 -410.05668 -410.05668 1.9509977e-09 1.0815621e-08 -1.598823e-08 1.1025603e-08 -410.05668 0 Loop time of 0.913106 on 1 procs for 783 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.052188455 -410.056676303 -410.056676303 Force two-norm initial, final = 0.876326 2.21303e-11 Force max component initial, final = 0.824207 1.3691e-11 Final line search alpha, max atom move = 1 1.3691e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76321 | 0.76321 | 0.76321 | 0.0 | 83.58 Neigh | 0.041742 | 0.041742 | 0.041742 | 0.0 | 4.57 Comm | 0.026555 | 0.026555 | 0.026555 | 0.0 | 2.91 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.00089693 | 0.00089693 | 0.00089693 | 0.0 | 0.10 Other | | 0.08051 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 80 Dangerous builds = 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 : 1159274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159274 -410.14032 -410.14032 -266.84319 186.6232 -28.068194 -959.08457 -410.14032 0 1159300 -410.14443 -410.14443 -34.407473 -130.42923 98.070766 -70.863959 -410.14443 0 1159400 -410.14485 -410.14485 -17.101769 -23.115085 -5.8657697 -22.324453 -410.14485 0 1159500 -410.14486 -410.14486 -0.74104568 -0.65928776 -0.61479872 -0.94905057 -410.14486 0 1159600 -410.14486 -410.14486 0.40946233 0.18591305 -0.39372368 1.4361976 -410.14486 0 1159700 -410.14486 -410.14486 -0.0048299265 -0.0039734273 -0.0040760604 -0.0064402917 -410.14486 0 1159800 -410.14486 -410.14486 -4.0734464e-06 -5.0255405e-06 -4.6435985e-06 -2.5512e-06 -410.14486 0 1159866 -410.14486 -410.14486 -1.2094873e-06 -1.0838963e-06 -1.7044884e-06 -8.4007734e-07 -410.14486 0 Loop time of 0.663396 on 1 procs for 592 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 = -410.140321101 -410.144855691 -410.144855691 Force two-norm initial, final = 0.874884 1.89782e-09 Force max component initial, final = 0.821271 1.45924e-09 Final line search alpha, max atom move = 1 1.45924e-09 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55242 | 0.55242 | 0.55242 | 0.0 | 83.27 Neigh | 0.033897 | 0.033897 | 0.033897 | 0.0 | 5.11 Comm | 0.019467 | 0.019467 | 0.019467 | 0.0 | 2.93 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00060201 | 0.00060201 | 0.00060201 | 0.0 | 0.09 Other | | 0.0569 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 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 : 1159866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159866 -410.22723 -410.22723 -260.58226 160.64517 -8.7889261 -933.60303 -410.22723 0 1159900 -410.2313 -410.2313 -1.6351206 1.0595561 -13.722925 7.758007 -410.2313 0 1160000 -410.23159 -410.23159 2.5373487 3.0374019 2.7825791 1.7920651 -410.23159 0 1160100 -410.23159 -410.23159 0.090430633 0.24650875 -0.27809479 0.30287794 -410.23159 0 1160200 -410.23159 -410.23159 -0.29998595 -0.77196291 -0.070340693 -0.05765424 -410.23159 0 1160300 -410.23159 -410.23159 0.0016374172 0.0010126452 -0.025146372 0.029045978 -410.23159 0 1160400 -410.23159 -410.23159 9.6551308e-05 0.00023180225 3.4684259e-05 2.3167418e-05 -410.23159 0 1160500 -410.23159 -410.23159 5.6898388e-07 4.4600987e-07 1.9126815e-07 1.0696736e-06 -410.23159 0 1160600 -410.23159 -410.23159 7.3652111e-08 9.5230568e-08 1.3421937e-08 1.1230383e-07 -410.23159 0 1160700 -410.23159 -410.23159 4.097451e-09 7.8047842e-09 1.9457489e-09 2.5418199e-09 -410.23159 0 1160766 -410.23159 -410.23159 1.2732836e-08 2.3394664e-08 8.5232823e-09 6.280563e-09 -410.23159 0 Loop time of 0.991748 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 = -410.227225644 -410.231592942 -410.231592942 Force two-norm initial, final = 0.848909 2.20477e-11 Force max component initial, final = 0.799243 2.00182e-11 Final line search alpha, max atom move = 1 2.00182e-11 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84092 | 0.84092 | 0.84092 | 0.0 | 84.79 Neigh | 0.034435 | 0.034435 | 0.034435 | 0.0 | 3.47 Comm | 0.028464 | 0.028464 | 0.028464 | 0.0 | 2.87 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.02 Modify | 0.00094295 | 0.00094295 | 0.00094295 | 0.0 | 0.10 Other | | 0.08679 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1160766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160766 -410.30723 -410.30723 -203.55428 145.81363 5.039096 -761.51558 -410.30723 0 1160800 -410.31048 -410.31048 27.192838 27.473666 1.8389322 52.265916 -410.31048 0 1160900 -410.31075 -410.31075 0.069124393 7.1381456 -2.7196651 -4.2111073 -410.31075 0 1161000 -410.31075 -410.31075 -0.0059320267 -0.46977248 0.38366971 0.068306685 -410.31075 0 1161100 -410.31075 -410.31075 0.13539436 0.14020079 0.15572807 0.11025421 -410.31075 0 1161200 -410.31075 -410.31075 -5.3979887e-06 -7.2228105e-05 -0.00032591456 0.0003819487 -410.31075 0 1161300 -410.31075 -410.31075 -2.9566062e-06 -5.5510516e-06 -2.8453012e-06 -4.7346569e-07 -410.31075 0 1161400 -410.31075 -410.31075 4.4915868e-09 -3.7674368e-09 3.4089821e-10 1.6901299e-08 -410.31075 0 1161500 -410.31075 -410.31075 2.0140831e-09 1.6529065e-09 2.1864122e-09 2.2029306e-09 -410.31075 0 1161562 -410.31075 -410.31075 -3.3325605e-09 -8.0327677e-09 -4.986836e-09 3.0219224e-09 -410.31075 0 Loop time of 0.893784 on 1 procs for 796 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.307233907 -410.310753193 -410.310753193 Force two-norm initial, final = 0.700783 8.5444e-12 Force max component initial, final = 0.651763 6.87199e-12 Final line search alpha, max atom move = 1 6.87199e-12 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75671 | 0.75671 | 0.75671 | 0.0 | 84.66 Neigh | 0.032354 | 0.032354 | 0.032354 | 0.0 | 3.62 Comm | 0.025649 | 0.025649 | 0.025649 | 0.0 | 2.87 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.00085664 | 0.00085664 | 0.00085664 | 0.0 | 0.10 Other | | 0.07802 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 67 Dangerous builds = 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 : 1161562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161562 -410.37425 -410.37425 -167.50864 92.960253 -3.6094977 -591.87668 -410.37425 0 1161600 -410.37643 -410.37643 -53.046861 16.830787 -25.961096 -150.01028 -410.37643 0 1161700 -410.37655 -410.37655 2.0543625 2.375048 3.1091819 0.67885753 -410.37655 0 1161800 -410.37655 -410.37655 -0.26787316 1.4791282 -2.1261938 -0.15655391 -410.37655 0 1161900 -410.37655 -410.37655 0.15956787 1.0326228 1.0552601 -1.6091793 -410.37655 0 1162000 -410.37655 -410.37655 -0.2615437 -0.28653888 -0.33028006 -0.16781218 -410.37655 0 1162100 -410.37655 -410.37655 0.17951035 0.18874916 0.18340645 0.16637542 -410.37655 0 1162200 -410.37655 -410.37655 -0.0040093895 -0.0046625914 -0.0047104883 -0.0026550888 -410.37655 0 1162241 -410.37655 -410.37655 -0.0003876468 -0.00031455072 -0.00039055814 -0.00045783154 -410.37655 0 Loop time of 0.72991 on 1 procs for 679 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.374249461 -410.376552642 -410.376552642 Force two-norm initial, final = 0.545766 7.52109e-07 Force max component initial, final = 0.506459 3.91819e-07 Final line search alpha, max atom move = 1 3.91819e-07 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62078 | 0.62078 | 0.62078 | 0.0 | 85.05 Neigh | 0.024114 | 0.024114 | 0.024114 | 0.0 | 3.30 Comm | 0.020832 | 0.020832 | 0.020832 | 0.0 | 2.85 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.02 Modify | 0.00067568 | 0.00067568 | 0.00067568 | 0.0 | 0.09 Other | | 0.06338 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1162241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162241 -410.42178 -410.42178 -116.5885 -16.997839 67.159413 -399.92706 -410.42178 0 1162300 -410.4228 -410.4228 5.6014074 6.5706947 3.0306512 7.2028763 -410.4228 0 1162400 -410.42281 -410.42281 0.58164641 0.046616492 1.9755687 -0.277246 -410.42281 0 1162500 -410.42281 -410.42281 0.0070895242 0.0083009665 -0.00073373769 0.013701344 -410.42281 0 1162600 -410.42281 -410.42281 -3.2403711e-05 -8.7515026e-05 3.3789285e-05 -4.3485392e-05 -410.42281 0 1162700 -410.42281 -410.42281 -6.6815383e-08 -8.3198036e-08 -1.9132303e-07 7.4074912e-08 -410.42281 0 1162800 -410.42281 -410.42281 -3.5726444e-09 -2.8441161e-10 -9.2325326e-09 -1.2009889e-09 -410.42281 0 1162817 -410.42281 -410.42281 1.7630643e-09 9.5234757e-09 -2.7680288e-09 -1.466254e-09 -410.42281 0 Loop time of 0.605385 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 = -410.421783737 -410.422810459 -410.422810459 Force two-norm initial, final = 0.370554 9.27295e-12 Force max component initial, final = 0.342159 8.14663e-12 Final line search alpha, max atom move = 1 8.14663e-12 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51715 | 0.51715 | 0.51715 | 0.0 | 85.42 Neigh | 0.018057 | 0.018057 | 0.018057 | 0.0 | 2.98 Comm | 0.017222 | 0.017222 | 0.017222 | 0.0 | 2.84 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00056553 | 0.00056553 | 0.00056553 | 0.0 | 0.09 Other | | 0.05227 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 1162817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162817 -410.44585 -410.44585 -90.466892 -132.94441 112.22044 -250.6767 -410.44585 0 1162900 -410.4462 -410.4462 6.0677337 11.766138 3.5437653 2.8932975 -410.4462 0 1163000 -410.4462 -410.4462 -0.8591603 0.061977615 -1.3872246 -1.2522339 -410.4462 0 1163100 -410.4462 -410.4462 -0.021362401 -0.13893838 0.078638777 -0.0037875955 -410.4462 0 1163200 -410.4462 -410.4462 -0.0036622234 -0.0035572033 -0.0036796742 -0.0037497928 -410.4462 0 1163300 -410.4462 -410.4462 9.8940888e-09 -8.3781252e-08 -1.1687243e-07 2.3033595e-07 -410.4462 0 1163400 -410.4462 -410.4462 6.6880922e-09 5.9885294e-09 -5.3844078e-09 1.9460155e-08 -410.4462 0 1163500 -410.4462 -410.4462 -3.395605e-09 -1.907374e-09 -4.1834045e-09 -4.0960365e-09 -410.4462 0 1163509 -410.4462 -410.4462 3.3254495e-09 3.4566956e-09 4.7711849e-09 1.7484681e-09 -410.4462 0 Loop time of 0.752189 on 1 procs for 692 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.445846942 -410.446199771 -410.446199771 Force two-norm initial, final = 0.270554 5.41759e-12 Force max component initial, final = 0.214446 4.08086e-12 Final line search alpha, max atom move = 1 4.08086e-12 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6449 | 0.6449 | 0.6449 | 0.0 | 85.74 Neigh | 0.019278 | 0.019278 | 0.019278 | 0.0 | 2.56 Comm | 0.021036 | 0.021036 | 0.021036 | 0.0 | 2.80 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00074172 | 0.00074172 | 0.00074172 | 0.0 | 0.10 Other | | 0.06611 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 40 Dangerous builds = 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 : 1163509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163509 -410.44436 -410.44436 1.5363634 -188.27845 165.81255 27.074991 -410.44436 0 1163600 -410.44441 -410.44441 1.0896804 2.6494499 -1.6301982 2.2497895 -410.44441 0 1163700 -410.44441 -410.44441 0.015853093 0.084813722 0.010742443 -0.047996886 -410.44441 0 1163800 -410.44441 -410.44441 0.093361419 0.1455961 0.07400351 0.060484649 -410.44441 0 1163900 -410.44441 -410.44441 0.0035038007 0.01003382 0.026369326 -0.025891744 -410.44441 0 1163922 -410.44441 -410.44441 0.040624563 0.02311336 0.05467078 0.044089549 -410.44441 0 Loop time of 0.431806 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 = -410.444356762 -410.444412157 -410.444412157 Force two-norm initial, final = 0.217019 6.3343e-05 Force max component initial, final = 0.161055 4.67592e-05 Final line search alpha, max atom move = 1 4.67592e-05 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37897 | 0.37897 | 0.37897 | 0.0 | 87.76 Neigh | 0.0022709 | 0.0022709 | 0.0022709 | 0.0 | 0.53 Comm | 0.011723 | 0.011723 | 0.011723 | 0.0 | 2.71 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00042534 | 0.00042534 | 0.00042534 | 0.0 | 0.10 Other | | 0.03834 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1163922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163922 -410.41984 -410.41984 40.208755 -261.20876 179.88143 201.95359 -410.41984 0 1164000 -410.42019 -410.42019 -0.04679159 11.835118 1.2460198 -13.221512 -410.42019 0 1164100 -410.4202 -410.4202 -0.21057656 -0.17593516 0.028469174 -0.4842637 -410.4202 0 1164200 -410.4202 -410.4202 -0.17474322 -0.17202305 -0.16547523 -0.18673138 -410.4202 0 1164300 -410.4202 -410.4202 -0.0024191039 -0.41379141 0.31494231 0.091591787 -410.4202 0 1164400 -410.4202 -410.4202 -0.0032716578 -0.0052142428 -0.0040193635 -0.00058136722 -410.4202 0 1164500 -410.4202 -410.4202 -2.3530061e-06 -3.5696487e-06 -4.2348204e-07 -3.0658876e-06 -410.4202 0 1164590 -410.4202 -410.4202 -9.0480067e-08 -4.9137747e-08 -1.7355692e-07 -4.8745531e-08 -410.4202 0 Loop time of 0.700435 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 = -410.419843841 -410.420196424 -410.420196424 Force two-norm initial, final = 0.329735 1.6134e-10 Force max component initial, final = 0.22344 1.48445e-10 Final line search alpha, max atom move = 1 1.48445e-10 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60154 | 0.60154 | 0.60154 | 0.0 | 85.88 Neigh | 0.017397 | 0.017397 | 0.017397 | 0.0 | 2.48 Comm | 0.0198 | 0.0198 | 0.0198 | 0.0 | 2.83 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00064301 | 0.00064301 | 0.00064301 | 0.0 | 0.09 Other | | 0.06091 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1164590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164590 -410.37817 -410.37817 82.009811 -306.73942 190.06488 362.70397 -410.37817 0 1164600 -410.37894 -410.37894 53.066448 141.40803 -74.353319 92.144631 -410.37894 0 1164700 -410.37908 -410.37908 1.9632507 3.9552327 2.3434609 -0.40894166 -410.37908 0 1164800 -410.37908 -410.37908 -0.89480097 -0.88193193 1.1317219 -2.9341929 -410.37908 0 1164900 -410.37908 -410.37908 0.1445123 -0.64687765 0.33179418 0.74862038 -410.37908 0 1165000 -410.37908 -410.37908 -0.1246967 -0.12861468 -0.10943065 -0.13604476 -410.37908 0 1165100 -410.37908 -410.37908 -0.031576695 -0.040312434 0.010682048 -0.0650997 -410.37908 0 1165200 -410.37908 -410.37908 -0.01515544 -0.019390733 -0.016127453 -0.0099481321 -410.37908 0 1165300 -410.37908 -410.37908 -8.7487654e-05 0.00020219739 0.00014195105 -0.0006066114 -410.37908 0 1165400 -410.37908 -410.37908 -4.3907781e-07 2.2684437e-07 4.0340175e-07 -1.9474796e-06 -410.37908 0 1165500 -410.37908 -410.37908 -4.7140436e-09 2.3754482e-09 5.3667771e-09 -2.1884356e-08 -410.37908 0 1165513 -410.37908 -410.37908 -4.2033604e-08 -3.3564067e-08 -5.2001863e-08 -4.0534883e-08 -410.37908 0 Loop time of 0.959949 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 = -410.378167517 -410.379082636 -410.379082636 Force two-norm initial, final = 0.45426 6.34248e-11 Force max component initial, final = 0.310274 4.44812e-11 Final line search alpha, max atom move = 1 4.44812e-11 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83896 | 0.83896 | 0.83896 | 0.0 | 87.40 Neigh | 0.0084713 | 0.0084713 | 0.0084713 | 0.0 | 0.88 Comm | 0.026207 | 0.026207 | 0.026207 | 0.0 | 2.73 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.00094748 | 0.00094748 | 0.00094748 | 0.0 | 0.10 Other | | 0.08517 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 1165513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165513 -410.326 -410.326 112.2952 -324.22178 186.2868 474.82058 -410.326 0 1165600 -410.32741 -410.32741 2.0945153 -5.3252459 1.2571082 10.351684 -410.32741 0 1165700 -410.32742 -410.32742 0.40810584 -0.25236463 -1.2597077 2.7363898 -410.32742 0 1165800 -410.32742 -410.32742 -0.087188942 -0.10433076 0.045775125 -0.20301119 -410.32742 0 1165900 -410.32742 -410.32742 0.0010983157 0.0066423273 -0.0023669494 -0.00098043094 -410.32742 0 1166000 -410.32742 -410.32742 -1.9418997e-06 1.2783397e-06 -9.9089464e-07 -6.1131441e-06 -410.32742 0 1166100 -410.32742 -410.32742 -5.2053349e-09 2.511013e-09 5.3199658e-09 -2.3446983e-08 -410.32742 0 1166200 -410.32742 -410.32742 7.0495798e-09 4.1330402e-10 -2.5941706e-09 2.3329606e-08 -410.32742 0 1166244 -410.32742 -410.32742 1.6474107e-10 5.178597e-10 1.3620684e-10 -1.5984333e-10 -410.32742 0 Loop time of 0.79634 on 1 procs for 731 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.325997362 -410.327418837 -410.327418837 Force two-norm initial, final = 0.53931 1.45729e-12 Force max component initial, final = 0.406216 4.43206e-13 Final line search alpha, max atom move = 1 4.43206e-13 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6839 | 0.6839 | 0.6839 | 0.0 | 85.88 Neigh | 0.018137 | 0.018137 | 0.018137 | 0.0 | 2.28 Comm | 0.022527 | 0.022527 | 0.022527 | 0.0 | 2.83 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00077176 | 0.00077176 | 0.00077176 | 0.0 | 0.10 Other | | 0.07088 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1166244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166244 -410.26969 -410.26969 167.62865 -306.51347 196.78342 612.61599 -410.26969 0 1166300 -410.2715 -410.2715 -10.779311 -8.4468131 -12.244543 -11.646576 -410.2715 0 1166400 -410.27155 -410.27155 1.4984035 2.5938145 2.2091883 -0.30779225 -410.27155 0 1166500 -410.27155 -410.27155 0.58102776 0.045743915 0.043141936 1.6541974 -410.27155 0 1166600 -410.27155 -410.27155 0.29398445 0.98645187 0.51586545 -0.62036398 -410.27155 0 1166700 -410.27155 -410.27155 3.6253435e-05 -6.8204392e-05 0.00021639936 -3.9434662e-05 -410.27155 0 1166800 -410.27155 -410.27155 5.6097984e-06 1.0737452e-05 7.4625449e-07 5.3456886e-06 -410.27155 0 1166900 -410.27155 -410.27155 4.7496791e-09 5.9241219e-09 -2.4090747e-09 1.073399e-08 -410.27155 0 1166963 -410.27155 -410.27155 -9.1318732e-10 -1.6697061e-09 2.3897919e-10 -1.3088351e-09 -410.27155 0 Loop time of 0.775896 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 = -410.269694821 -410.271550495 -410.271550495 Force two-norm initial, final = 0.633516 2.98824e-12 Force max component initial, final = 0.524155 1.42919e-12 Final line search alpha, max atom move = 1 1.42919e-12 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65892 | 0.65892 | 0.65892 | 0.0 | 84.92 Neigh | 0.026236 | 0.026236 | 0.026236 | 0.0 | 3.38 Comm | 0.02223 | 0.02223 | 0.02223 | 0.0 | 2.87 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00072765 | 0.00072765 | 0.00072765 | 0.0 | 0.09 Other | | 0.06764 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 52 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1166963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166963 -410.21487 -410.21487 172.33816 -279.46457 181.52311 614.95595 -410.21487 0 1167000 -410.21656 -410.21656 -32.764711 -88.470607 52.653028 -62.476554 -410.21656 0 1167100 -410.21666 -410.21666 -1.361073 -4.1007481 -3.771475 3.7890043 -410.21666 0 1167200 -410.21666 -410.21666 -0.48430088 -1.1208902 -1.149849 0.81783657 -410.21666 0 1167300 -410.21666 -410.21666 -0.64093965 -0.65755752 -0.65051984 -0.61474158 -410.21666 0 1167400 -410.21666 -410.21666 0.088634203 0.11200945 0.10105555 0.052837604 -410.21666 0 1167500 -410.21666 -410.21666 1.6417667e-05 5.4729756e-05 1.3105825e-05 -1.8582579e-05 -410.21666 0 1167548 -410.21666 -410.21666 3.6099721e-07 -2.2527204e-05 2.8793108e-05 -5.1829123e-06 -410.21666 0 Loop time of 0.613145 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 = -410.214866477 -410.216660705 -410.216660705 Force two-norm initial, final = 0.621817 4.37743e-08 Force max component initial, final = 0.526231 2.46401e-08 Final line search alpha, max atom move = 1 2.46401e-08 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51568 | 0.51568 | 0.51568 | 0.0 | 84.10 Neigh | 0.026527 | 0.026527 | 0.026527 | 0.0 | 4.33 Comm | 0.017658 | 0.017658 | 0.017658 | 0.0 | 2.88 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00065398 | 0.00065398 | 0.00065398 | 0.0 | 0.11 Other | | 0.05251 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1167548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167548 -410.16561 -410.16561 175.12958 -200.08871 159.26691 566.21054 -410.16561 0 1167600 -410.16707 -410.16707 0.50786906 9.3838086 -1.8054574 -6.054744 -410.16707 0 1167700 -410.1671 -410.1671 -3.7869639 -1.6508591 -5.8121594 -3.8978731 -410.1671 0 1167800 -410.1671 -410.1671 -1.0864603 -1.8568831 -1.5228312 0.12033349 -410.1671 0 1167900 -410.1671 -410.1671 -0.094671083 0.85025437 -0.59710993 -0.53715768 -410.1671 0 1168000 -410.1671 -410.1671 0.0012222715 0.047071318 0.098386382 -0.14179089 -410.1671 0 1168100 -410.1671 -410.1671 0.010036004 -0.0036864815 -0.0019593062 0.0357538 -410.1671 0 1168200 -410.1671 -410.1671 -0.01167463 -0.031475456 -0.01788024 0.014331806 -410.1671 0 1168300 -410.1671 -410.1671 0.0026937492 0.0057513681 0.0074967888 -0.0051669093 -410.1671 0 1168400 -410.1671 -410.1671 3.9897431e-07 2.8263767e-06 6.3454119e-06 -7.9748657e-06 -410.1671 0 1168500 -410.1671 -410.1671 -3.0200941e-08 -3.4624128e-08 7.437575e-09 -6.3416269e-08 -410.1671 0 1168600 -410.1671 -410.1671 -1.8496471e-08 -2.1082384e-08 -3.8583081e-09 -3.0548722e-08 -410.1671 0 1168671 -410.1671 -410.1671 -8.6062543e-13 -1.9213983e-09 3.322125e-09 -1.4033085e-09 -410.1671 0 Loop time of 1.18725 on 1 procs for 1123 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.165611785 -410.167103384 -410.167103384 Force two-norm initial, final = 0.553567 3.69016e-12 Force max component initial, final = 0.484591 2.84349e-12 Final line search alpha, max atom move = 1 2.84349e-12 Iterations, force evaluations = 1123 2246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0248 | 1.0248 | 1.0248 | 0.0 | 86.31 Neigh | 0.023226 | 0.023226 | 0.023226 | 0.0 | 1.96 Comm | 0.03311 | 0.03311 | 0.03311 | 0.0 | 2.79 Output | 0.00024152 | 0.00024152 | 0.00024152 | 0.0 | 0.02 Modify | 0.0012131 | 0.0012131 | 0.0012131 | 0.0 | 0.10 Other | | 0.1047 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1168671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168671 -410.12589 -410.12589 150.19571 -151.0946 127.3972 474.28453 -410.12589 0 1168700 -410.12685 -410.12685 -5.3522032 -29.588481 -2.8447213 16.376593 -410.12685 0 1168800 -410.12692 -410.12692 -0.96255712 -2.28227 2.6159096 -3.2213109 -410.12692 0 1168900 -410.12692 -410.12692 -0.43261703 -0.63804626 -0.36293612 -0.29686873 -410.12692 0 1169000 -410.12692 -410.12692 0.080462418 0.078065767 0.067260277 0.096061211 -410.12692 0 1169100 -410.12692 -410.12692 -0.0049871901 -0.022350656 -0.018553795 0.025942881 -410.12692 0 1169141 -410.12692 -410.12692 8.0546436e-06 -2.2449937e-05 4.3524399e-05 3.0894687e-06 -410.12692 0 Loop time of 0.508419 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 = -410.125888693 -410.126921799 -410.126921799 Force two-norm initial, final = 0.45802 1.98322e-07 Force max component initial, final = 0.405979 5.13254e-08 Final line search alpha, max atom move = 1 5.13254e-08 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43483 | 0.43483 | 0.43483 | 0.0 | 85.53 Neigh | 0.013915 | 0.013915 | 0.013915 | 0.0 | 2.74 Comm | 0.014362 | 0.014362 | 0.014362 | 0.0 | 2.82 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00047636 | 0.00047636 | 0.00047636 | 0.0 | 0.09 Other | | 0.04474 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 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 : 1169141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169141 -410.09646 -410.09646 96.808725 -136.56194 84.690072 342.29805 -410.09646 0 1169200 -410.09698 -410.09698 2.3742191 3.3292526 3.2185726 0.5748321 -410.09698 0 1169300 -410.097 -410.097 0.46069146 0.39193223 0.52079888 0.46934325 -410.097 0 1169400 -410.097 -410.097 0.31273248 0.44644126 0.20075228 0.29100391 -410.097 0 1169500 -410.097 -410.097 0.59340638 0.700043 0.49266357 0.58751259 -410.097 0 1169600 -410.097 -410.097 0.021718015 0.057448731 0.10280334 -0.095098022 -410.097 0 1169700 -410.097 -410.097 0.036773157 0.021171998 0.078663732 0.010483742 -410.097 0 1169800 -410.097 -410.097 0.0020311844 -0.0015291445 -0.0075759749 0.015198673 -410.097 0 1169900 -410.097 -410.097 -2.0628995e-05 -7.1141554e-05 4.362717e-05 -3.4372602e-05 -410.097 0 1170000 -410.097 -410.097 1.9402551e-08 -1.5921355e-07 2.5672385e-07 -3.9302648e-08 -410.097 0 1170100 -410.097 -410.097 6.5464781e-09 1.0423526e-08 2.2275622e-08 -1.3059713e-08 -410.097 0 1170140 -410.097 -410.097 1.7346507e-08 6.3921103e-09 2.9246974e-08 1.6400437e-08 -410.097 0 Loop time of 1.08835 on 1 procs for 999 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.096460758 -410.096998259 -410.096998259 Force two-norm initial, final = 0.336339 2.97772e-11 Force max component initial, final = 0.293039 2.50395e-11 Final line search alpha, max atom move = 1 2.50395e-11 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94147 | 0.94147 | 0.94147 | 0.0 | 86.50 Neigh | 0.016715 | 0.016715 | 0.016715 | 0.0 | 1.54 Comm | 0.030458 | 0.030458 | 0.030458 | 0.0 | 2.80 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.02 Modify | 0.0010703 | 0.0010703 | 0.0010703 | 0.0 | 0.10 Other | | 0.0984 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19474 ave 19474 max 19474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19474 Ave neighs/atom = 167.879 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 : 1170140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170140 -410.07825 -410.07825 84.326267 -21.812545 51.437239 223.35411 -410.07825 0 1170200 -410.07847 -410.07847 6.2117017 11.803827 -3.8379099 10.669188 -410.07847 0 1170300 -410.07848 -410.07848 -0.13447074 -0.16635726 -0.10810148 -0.12895349 -410.07848 0 1170400 -410.07848 -410.07848 -0.003346071 -0.0020050658 -0.0065533491 -0.0014797983 -410.07848 0 1170500 -410.07848 -410.07848 -0.00011968104 -0.00012084024 -0.00011754108 -0.0001206618 -410.07848 0 1170600 -410.07848 -410.07848 6.1693104e-09 8.1911331e-09 6.4472079e-09 3.8695902e-09 -410.07848 0 1170609 -410.07848 -410.07848 -1.2017726e-08 -1.5961244e-08 -1.4500665e-08 -5.5912699e-09 -410.07848 0 Loop time of 0.498192 on 1 procs for 469 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.078251276 -410.078475073 -410.078475073 Force two-norm initial, final = 0.20564 1.91926e-11 Force max component initial, final = 0.191229 1.36669e-11 Final line search alpha, max atom move = 1 1.36669e-11 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43007 | 0.43007 | 0.43007 | 0.0 | 86.33 Neigh | 0.0091684 | 0.0091684 | 0.0091684 | 0.0 | 1.84 Comm | 0.013869 | 0.013869 | 0.013869 | 0.0 | 2.78 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.00050449 | 0.00050449 | 0.00050449 | 0.0 | 0.10 Other | | 0.04448 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1170609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170609 -410.07281 -410.07281 39.944774 28.072402 15.805362 75.956559 -410.07281 0 1170700 -410.07285 -410.07285 -0.37366373 -0.67502116 -0.14381836 -0.30215167 -410.07285 0 1170800 -410.07285 -410.07285 -1.0966087 -0.9327931 -0.41816768 -1.9388653 -410.07285 0 1170900 -410.07285 -410.07285 -0.23061618 -0.045900673 -0.39375152 -0.25219635 -410.07285 0 1171000 -410.07285 -410.07285 -0.027807751 -0.17331562 0.0064816098 0.083410759 -410.07285 0 1171100 -410.07285 -410.07285 -0.012734975 -0.029440621 0.055998303 -0.064762606 -410.07285 0 1171200 -410.07285 -410.07285 0.015520323 0.015578385 0.01197811 0.019004476 -410.07285 0 1171300 -410.07285 -410.07285 -8.8167461e-06 -0.00072480243 0.0001005737 0.00059777849 -410.07285 0 1171400 -410.07285 -410.07285 -5.0688607e-07 -1.3037295e-06 3.7024468e-07 -5.8717339e-07 -410.07285 0 1171500 -410.07285 -410.07285 3.1883981e-09 1.7688245e-09 -1.6505983e-08 2.4302353e-08 -410.07285 0 1171548 -410.07285 -410.07285 2.5024639e-09 1.6202471e-09 2.423292e-10 5.6448154e-09 -410.07285 0 Loop time of 0.996728 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 = -410.07281332 -410.072851182 -410.072851182 Force two-norm initial, final = 0.074489 6.21043e-12 Force max component initial, final = 0.0650365 4.83331e-12 Final line search alpha, max atom move = 1 4.83331e-12 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87039 | 0.87039 | 0.87039 | 0.0 | 87.32 Neigh | 0.0079947 | 0.0079947 | 0.0079947 | 0.0 | 0.80 Comm | 0.027589 | 0.027589 | 0.027589 | 0.0 | 2.77 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.00098729 | 0.00098729 | 0.00098729 | 0.0 | 0.10 Other | | 0.08959 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 18 Dangerous builds = 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 : 1171548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171548 -410.07946 -410.07946 -47.423221 -24.733321 -23.2914 -94.244941 -410.07946 0 1171600 -410.07952 -410.07952 0.66562788 -1.3556338 2.1236431 1.2288743 -410.07952 0 1171700 -410.07952 -410.07952 0.48215363 0.65225578 0.18551063 0.60869447 -410.07952 0 1171800 -410.07952 -410.07952 -0.26239236 -0.14413914 -0.57797651 -0.065061436 -410.07952 0 1171900 -410.07952 -410.07952 -0.0097425045 0.092091796 -0.07795673 -0.043362579 -410.07952 0 1172000 -410.07952 -410.07952 7.3794496e-05 -0.00029173484 -0.00032867033 0.00084178866 -410.07952 0 1172030 -410.07952 -410.07952 -3.355002e-05 -4.918708e-05 -4.6805098e-05 -4.6578816e-06 -410.07952 0 Loop time of 0.520322 on 1 procs for 482 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.079463551 -410.07952408 -410.07952408 Force two-norm initial, final = 0.0911866 7.62689e-08 Force max component initial, final = 0.0806983 4.21158e-08 Final line search alpha, max atom move = 1 4.21158e-08 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44829 | 0.44829 | 0.44829 | 0.0 | 86.16 Neigh | 0.010278 | 0.010278 | 0.010278 | 0.0 | 1.98 Comm | 0.014693 | 0.014693 | 0.014693 | 0.0 | 2.82 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.03 Modify | 0.00048256 | 0.00048256 | 0.00048256 | 0.0 | 0.09 Other | | 0.04644 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 1172030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172030 -410.09879 -410.09879 -49.642607 62.821227 -45.986029 -165.76302 -410.09879 0 1172100 -410.099 -410.099 -4.3315601 -5.3605755 -4.0255805 -3.6085242 -410.099 0 1172200 -410.099 -410.099 -1.4473289 -2.3932158 -1.3420769 -0.60669399 -410.099 0 1172300 -410.099 -410.099 -0.37192004 -1.2404106 -0.54338195 0.66803239 -410.099 0 1172400 -410.099 -410.099 -0.1067497 -0.1214482 -0.22898059 0.030179677 -410.099 0 1172500 -410.099 -410.099 -0.022976248 0.0065468237 -0.041286614 -0.034188953 -410.099 0 1172600 -410.099 -410.099 -0.052109123 -0.016940564 -0.072331409 -0.067055395 -410.099 0 1172700 -410.099 -410.099 -0.0052892775 0.0075859909 -0.016515954 -0.0069378694 -410.099 0 1172759 -410.099 -410.099 1.3612857e-06 0.0015423692 -0.0024136371 0.00087535171 -410.099 0 Loop time of 0.778489 on 1 procs for 729 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.098794349 -410.098999333 -410.098999333 Force two-norm initial, final = 0.167313 2.57473e-06 Force max component initial, final = 0.141931 2.06653e-06 Final line search alpha, max atom move = 1 2.06653e-06 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66693 | 0.66693 | 0.66693 | 0.0 | 85.67 Neigh | 0.019124 | 0.019124 | 0.019124 | 0.0 | 2.46 Comm | 0.022043 | 0.022043 | 0.022043 | 0.0 | 2.83 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00075459 | 0.00075459 | 0.00075459 | 0.0 | 0.10 Other | | 0.0695 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19474 ave 19474 max 19474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19474 Ave neighs/atom = 167.879 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 : 1172759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172759 -410.12928 -410.12928 -56.455568 161.24808 -74.110499 -256.50428 -410.12928 0 1172800 -410.12974 -410.12974 3.5666652 5.0808131 -1.3619774 6.98116 -410.12974 0 1172900 -410.12975 -410.12975 -0.84033131 -2.4978186 1.5187275 -1.5419028 -410.12975 0 1173000 -410.12976 -410.12976 -0.66713092 1.9170094 -0.59812955 -3.3202726 -410.12976 0 1173100 -410.12976 -410.12976 0.93561094 1.2217889 0.38583042 1.1992135 -410.12976 0 1173200 -410.12976 -410.12976 -0.03868357 -0.11206018 0.10848718 -0.11247771 -410.12976 0 1173300 -410.12976 -410.12976 -0.00045461522 -0.0016858416 0.00033086659 -8.870641e-06 -410.12976 0 1173400 -410.12976 -410.12976 -0.0005762574 -0.00073886921 -0.00074496999 -0.00024493301 -410.12976 0 1173500 -410.12976 -410.12976 -1.2621891e-06 -6.4674476e-07 -1.6763407e-06 -1.4634817e-06 -410.12976 0 1173568 -410.12976 -410.12976 -1.3558194e-09 6.2749743e-10 -9.6916512e-10 -3.7257904e-09 -410.12976 0 Loop time of 0.845468 on 1 procs for 809 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.129275704 -410.129756502 -410.129756502 Force two-norm initial, final = 0.281277 6.83495e-12 Force max component initial, final = 0.219613 3.19013e-12 Final line search alpha, max atom move = 1 3.19013e-12 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72528 | 0.72528 | 0.72528 | 0.0 | 85.78 Neigh | 0.020039 | 0.020039 | 0.020039 | 0.0 | 2.37 Comm | 0.024101 | 0.024101 | 0.024101 | 0.0 | 2.85 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.02 Modify | 0.00081396 | 0.00081396 | 0.00081396 | 0.0 | 0.10 Other | | 0.07505 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1173568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173568 -410.16987 -410.16987 -109.83653 144.97458 -112.84532 -361.63884 -410.16987 0 1173600 -410.17073 -410.17073 -22.578001 -26.285535 -39.705771 -1.7426976 -410.17073 0 1173700 -410.17079 -410.17079 1.3941051 2.2229664 0.79060081 1.1687482 -410.17079 0 1173800 -410.17079 -410.17079 -0.8049012 -0.55332253 -0.60168891 -1.2596922 -410.17079 0 1173900 -410.17079 -410.17079 -0.14805881 -0.070346077 -0.16887286 -0.20495749 -410.17079 0 1174000 -410.17079 -410.17079 0.019991463 0.098420383 -0.047898735 0.0094527401 -410.17079 0 1174100 -410.17079 -410.17079 0.0060815614 0.0010984711 0.0051781182 0.011968095 -410.17079 0 1174200 -410.17079 -410.17079 1.7854842e-05 1.7910717e-05 8.0852603e-06 2.7568548e-05 -410.17079 0 1174300 -410.17079 -410.17079 -1.7079438e-07 7.867186e-06 -1.0509286e-05 2.1297167e-06 -410.17079 0 1174400 -410.17079 -410.17079 -2.1287707e-08 -6.2310965e-08 4.5178165e-08 -4.6730322e-08 -410.17079 0 1174500 -410.17079 -410.17079 -2.3542667e-10 1.0188781e-10 1.7754474e-10 -9.8571254e-10 -410.17079 0 1174502 -410.17079 -410.17079 4.1391629e-09 4.5405408e-09 -2.8217195e-09 1.0698667e-08 -410.17079 0 Loop time of 0.974816 on 1 procs for 934 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.169867476 -410.170787195 -410.170787195 Force two-norm initial, final = 0.368205 1.03387e-11 Force max component initial, final = 0.309605 9.1598e-12 Final line search alpha, max atom move = 1 9.1598e-12 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84423 | 0.84423 | 0.84423 | 0.0 | 86.60 Neigh | 0.014859 | 0.014859 | 0.014859 | 0.0 | 1.52 Comm | 0.027191 | 0.027191 | 0.027191 | 0.0 | 2.79 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.02 Modify | 0.00096965 | 0.00096965 | 0.00096965 | 0.0 | 0.10 Other | | 0.08737 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 34 Dangerous builds = 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 : 1174502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174502 -410.21901 -410.21901 -154.53682 223.03743 -149.76607 -536.88182 -410.21901 0 1174600 -410.22046 -410.22046 -2.4525058 -7.8809818 -0.92923552 1.4526999 -410.22046 0 1174700 -410.22047 -410.22047 -0.079659646 -0.12654795 -0.12751233 0.01508135 -410.22047 0 1174800 -410.22047 -410.22047 0.023089061 0.013597059 0.006026821 0.049643303 -410.22047 0 1174842 -410.22047 -410.22047 0.015235652 0.0049526946 0.02335056 0.017403703 -410.22047 0 Loop time of 0.389333 on 1 procs for 340 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.219011277 -410.220470348 -410.220470348 Force two-norm initial, final = 0.534217 2.53467e-05 Force max component initial, final = 0.459584 1.99874e-05 Final line search alpha, max atom move = 1 1.99874e-05 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31631 | 0.31631 | 0.31631 | 0.0 | 81.24 Neigh | 0.026812 | 0.026812 | 0.026812 | 0.0 | 6.89 Comm | 0.011788 | 0.011788 | 0.011788 | 0.0 | 3.03 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.01 Modify | 0.00037503 | 0.00037503 | 0.00037503 | 0.0 | 0.10 Other | | 0.034 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1174842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174842 -410.2726 -410.2726 -194.85009 243.05474 -175.42603 -652.17896 -410.2726 0 1174900 -410.27456 -410.27456 -13.2601 -2.077967 -44.421462 6.719128 -410.27456 0 1175000 -410.27463 -410.27463 0.87000129 0.8343163 -0.81359675 2.5892843 -410.27463 0 1175100 -410.27464 -410.27464 -0.90019307 -1.8577856 -1.2436594 0.40086575 -410.27464 0 1175200 -410.27464 -410.27464 0.00011436075 -0.00067494455 0.004924054 -0.0039060272 -410.27464 0 1175300 -410.27464 -410.27464 8.421811e-08 1.4641927e-06 -2.3275656e-07 -9.7878177e-07 -410.27464 0 1175400 -410.27464 -410.27464 5.4294841e-07 6.3990194e-07 5.8121046e-07 4.0773283e-07 -410.27464 0 1175499 -410.27464 -410.27464 1.9031207e-09 -4.0952641e-09 3.2897315e-09 6.5148946e-09 -410.27464 0 Loop time of 0.703489 on 1 procs for 657 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 = -410.27260175 -410.274635715 -410.274635715 Force two-norm initial, final = 0.6358 9.66043e-12 Force max component initial, final = 0.558201 5.57691e-12 Final line search alpha, max atom move = 1 5.57691e-12 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59059 | 0.59059 | 0.59059 | 0.0 | 83.95 Neigh | 0.030322 | 0.030322 | 0.030322 | 0.0 | 4.31 Comm | 0.020529 | 0.020529 | 0.020529 | 0.0 | 2.92 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00069404 | 0.00069404 | 0.00069404 | 0.0 | 0.10 Other | | 0.06124 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1175499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175499 -410.32767 -410.32767 -197.0117 262.5605 -193.31301 -660.2826 -410.32767 0 1175500 -410.3278 -410.3278 219.29074 359.30496 178.61101 119.95625 -410.3278 0 1175600 -410.32975 -410.32975 0.93731353 -0.49725013 0.29321884 3.0159719 -410.32975 0 1175700 -410.32976 -410.32976 -4.8272587 -3.7590493 -6.9394888 -3.7832379 -410.32976 0 1175800 -410.32976 -410.32976 0.04182904 -0.0017112864 0.085382799 0.041815607 -410.32976 0 1175900 -410.32976 -410.32976 0.06935374 0.06497594 0.10738169 0.035703593 -410.32976 0 1176000 -410.32976 -410.32976 0.00024922836 0.00013577567 0.00036757096 0.00024433847 -410.32976 0 1176059 -410.32976 -410.32976 -3.3779526e-06 -2.8980897e-06 -3.5772694e-06 -3.6584987e-06 -410.32976 0 Loop time of 0.598932 on 1 procs for 560 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.327666172 -410.329758648 -410.329758648 Force two-norm initial, final = 0.651649 5.79704e-09 Force max component initial, final = 0.565036 3.13124e-09 Final line search alpha, max atom move = 1 3.13124e-09 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49956 | 0.49956 | 0.49956 | 0.0 | 83.41 Neigh | 0.029156 | 0.029156 | 0.029156 | 0.0 | 4.87 Comm | 0.017777 | 0.017777 | 0.017777 | 0.0 | 2.97 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00059819 | 0.00059819 | 0.00059819 | 0.0 | 0.10 Other | | 0.0517 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1176059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176059 -410.37836 -410.37836 -148.10352 289.52879 -200.92406 -532.91528 -410.37836 0 1176100 -410.37977 -410.37977 -1.4465108 -42.030345 46.931529 -9.2407166 -410.37977 0 1176200 -410.37985 -410.37985 1.6725812 3.0759492 2.3704458 -0.42865131 -410.37985 0 1176300 -410.37986 -410.37986 -0.50690544 -1.3613343 0.0567117 -0.2160937 -410.37986 0 1176400 -410.37986 -410.37986 -0.1508376 0.38048957 0.096649368 -0.92965174 -410.37986 0 1176500 -410.37986 -410.37986 0.018998032 0.016591532 0.0037573327 0.036645231 -410.37986 0 1176600 -410.37986 -410.37986 -0.00015994177 -0.0002100961 -6.2750273e-05 -0.00020697894 -410.37986 0 1176602 -410.37986 -410.37986 0.0001707581 0.00015723986 0.00025089118 0.00010414326 -410.37986 0 Loop time of 0.583188 on 1 procs for 543 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.378358499 -410.379855318 -410.379855318 Force two-norm initial, final = 0.565961 2.9025e-07 Force max component initial, final = 0.455962 2.14667e-07 Final line search alpha, max atom move = 1 2.14667e-07 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48775 | 0.48775 | 0.48775 | 0.0 | 83.64 Neigh | 0.026388 | 0.026388 | 0.026388 | 0.0 | 4.52 Comm | 0.017371 | 0.017371 | 0.017371 | 0.0 | 2.98 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 0.09 Other | | 0.05103 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 62 Dangerous builds = 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 : 1176602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176602 -410.41672 -410.41672 -109.7173 271.92636 -198.8762 -402.20207 -410.41672 0 1176700 -410.41761 -410.41761 -1.0355658 -5.690739 3.6424363 -1.0583948 -410.41761 0 1176800 -410.41761 -410.41761 0.96337138 1.3510713 -0.20299727 1.7420402 -410.41761 0 1176900 -410.41761 -410.41761 -0.045246116 -0.36788086 0.60368372 -0.37154121 -410.41761 0 1177000 -410.41761 -410.41761 0.11682245 -0.4167622 1.0182117 -0.25098212 -410.41761 0 1177100 -410.41761 -410.41761 -0.0015546192 -0.035803683 -0.017080687 0.048220513 -410.41761 0 1177200 -410.41761 -410.41761 -0.0012792392 -0.00042469499 -0.00067792216 -0.0027351003 -410.41761 0 1177284 -410.41761 -410.41761 -4.5756977e-05 -0.00054295871 -0.00039603854 0.00080172632 -410.41761 0 Loop time of 0.751904 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 = -410.416718547 -410.417612274 -410.417612274 Force two-norm initial, final = 0.462725 1.16177e-06 Force max component initial, final = 0.344081 6.8595e-07 Final line search alpha, max atom move = 1 6.8595e-07 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63601 | 0.63601 | 0.63601 | 0.0 | 84.59 Neigh | 0.025736 | 0.025736 | 0.025736 | 0.0 | 3.42 Comm | 0.021714 | 0.021714 | 0.021714 | 0.0 | 2.89 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00072265 | 0.00072265 | 0.00072265 | 0.0 | 0.10 Other | | 0.06761 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1177284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177284 -410.43641 -410.43641 -43.101834 236.88261 -182.66547 -183.52265 -410.43641 0 1177300 -410.43665 -410.43665 -17.278881 -6.4513028 -21.050935 -24.334407 -410.43665 0 1177400 -410.43667 -410.43667 -1.8000062 -2.7597221 -2.2820736 -0.35822277 -410.43667 0 1177500 -410.43668 -410.43668 -0.29823919 1.6717843 0.1015317 -2.6680336 -410.43668 0 1177600 -410.43668 -410.43668 -0.34645975 -0.76697407 -0.51652121 0.24411602 -410.43668 0 1177700 -410.43668 -410.43668 0.12266419 0.1470878 0.11311367 0.10779112 -410.43668 0 1177800 -410.43668 -410.43668 0.0018979684 -0.00021606199 0.00071128256 0.0051986846 -410.43668 0 1177900 -410.43668 -410.43668 1.3116624e-06 1.2707709e-05 -4.9389735e-07 -8.2788241e-06 -410.43668 0 1177957 -410.43668 -410.43668 -8.4126275e-07 -1.125022e-05 6.4889339e-06 2.2374982e-06 -410.43668 0 Loop time of 0.685634 on 1 procs for 673 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.436407515 -410.436676977 -410.436676977 Force two-norm initial, final = 0.306107 1.14548e-08 Force max component initial, final = 0.202633 9.62109e-09 Final line search alpha, max atom move = 1 9.62109e-09 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59177 | 0.59177 | 0.59177 | 0.0 | 86.31 Neigh | 0.012782 | 0.012782 | 0.012782 | 0.0 | 1.86 Comm | 0.019231 | 0.019231 | 0.019231 | 0.0 | 2.80 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00065589 | 0.00065589 | 0.00065589 | 0.0 | 0.10 Other | | 0.06104 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 26 Dangerous builds = 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 : 1177957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177957 -410.43355 -410.43355 3.661367 170.97861 -168.89755 8.903049 -410.43355 0 1178000 -410.43359 -410.43359 -1.7215442 3.5024254 -3.9450361 -4.722022 -410.43359 0 1178100 -410.43359 -410.43359 0.14353611 -0.061883083 0.90709957 -0.41460816 -410.43359 0 1178200 -410.43359 -410.43359 0.12446127 0.091911608 0.074890203 0.206582 -410.43359 0 1178259 -410.43359 -410.43359 -0.00080736921 -0.016791361 0.00012777272 0.014241481 -410.43359 0 Loop time of 0.304722 on 1 procs for 302 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.433545569 -410.433592648 -410.433592648 Force two-norm initial, final = 0.206877 3.47876e-05 Force max component initial, final = 0.146252 1.4361e-05 Final line search alpha, max atom move = 1 1.4361e-05 Iterations, force evaluations = 302 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26433 | 0.26433 | 0.26433 | 0.0 | 86.74 Neigh | 0.0039217 | 0.0039217 | 0.0039217 | 0.0 | 1.29 Comm | 0.0085728 | 0.0085728 | 0.0085728 | 0.0 | 2.81 Output | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.02 Modify | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.10 Other | | 0.02754 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1178259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178259 -410.40628 -410.40628 102.40138 127.02233 -113.20061 293.38244 -410.40628 0 1178300 -410.40675 -410.40675 1.0392286 -0.056541047 -4.462541 7.6367679 -410.40675 0 1178400 -410.40677 -410.40677 1.6230623 2.209729 1.5383565 1.1211015 -410.40677 0 1178500 -410.40678 -410.40678 1.2730366 0.28152318 2.7573371 0.78024941 -410.40678 0 1178600 -410.40678 -410.40678 0.9594384 0.98167333 0.95547809 0.94116377 -410.40678 0 1178700 -410.40678 -410.40678 0.3296251 0.95951829 0.52579925 -0.49644224 -410.40678 0 1178800 -410.40678 -410.40678 -0.040062156 -0.076814077 -0.01523756 -0.028134832 -410.40678 0 1178900 -410.40678 -410.40678 0.0026860348 -0.0035823038 0.0088998706 0.0027405378 -410.40678 0 1179000 -410.40678 -410.40678 2.4633194e-05 2.7060442e-05 2.6108151e-05 2.0730989e-05 -410.40678 0 1179028 -410.40678 -410.40678 1.6362292e-08 -3.9552659e-07 8.4313861e-07 -3.9852514e-07 -410.40678 0 Loop time of 0.808683 on 1 procs for 769 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.406281596 -410.406775646 -410.406775646 Force two-norm initial, final = 0.303435 2.00767e-09 Force max component initial, final = 0.250954 7.2134e-10 Final line search alpha, max atom move = 1 7.2134e-10 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70255 | 0.70255 | 0.70255 | 0.0 | 86.88 Neigh | 0.0088739 | 0.0088739 | 0.0088739 | 0.0 | 1.10 Comm | 0.022507 | 0.022507 | 0.022507 | 0.0 | 2.78 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.02 Modify | 0.00088048 | 0.00088048 | 0.00088048 | 0.0 | 0.11 Other | | 0.07371 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 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 : 1179028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179028 -410.3563 -410.3563 173.44432 25.115916 -59.931533 555.14858 -410.3563 0 1179100 -410.35785 -410.35785 53.479406 67.039311 23.164234 70.234674 -410.35785 0 1179200 -410.35787 -410.35787 -1.7057793 -2.3135128 -3.7614792 0.95765401 -410.35787 0 1179300 -410.35787 -410.35787 0.0054471402 0.040700659 0.0089427511 -0.033301989 -410.35787 0 1179400 -410.35787 -410.35787 6.2242494e-05 -0.0011998177 -0.0019703152 0.0033568604 -410.35787 0 1179500 -410.35787 -410.35787 3.5518475e-08 7.0065748e-08 1.0646851e-07 -6.9978838e-08 -410.35787 0 1179600 -410.35787 -410.35787 -4.5888527e-10 7.1451196e-10 -6.6351003e-09 4.5439325e-09 -410.35787 0 1179700 -410.35787 -410.35787 -2.0021114e-09 -4.7264788e-09 -1.4240122e-08 1.2960266e-08 -410.35787 0 1179800 -410.35787 -410.35787 2.3241418e-09 1.2709525e-09 3.5183506e-09 2.1831222e-09 -410.35787 0 1179839 -410.35787 -410.35787 -1.9876434e-09 -7.0587389e-09 -1.3409584e-09 2.4367672e-09 -410.35787 0 Loop time of 0.854524 on 1 procs for 811 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.356301851 -410.357870113 -410.357870113 Force two-norm initial, final = 0.504035 6.66016e-12 Force max component initial, final = 0.474902 6.03966e-12 Final line search alpha, max atom move = 1 6.03966e-12 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72909 | 0.72909 | 0.72909 | 0.0 | 85.32 Neigh | 0.023611 | 0.023611 | 0.023611 | 0.0 | 2.76 Comm | 0.024765 | 0.024765 | 0.024765 | 0.0 | 2.90 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00079846 | 0.00079846 | 0.00079846 | 0.0 | 0.09 Other | | 0.07607 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 1179839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179839 -410.28701 -410.28701 238.2223 -80.217378 13.175488 781.70878 -410.28701 0 1179900 -410.28997 -410.28997 -4.1462898 1.3458446 -6.9864582 -6.7982558 -410.28997 0 1180000 -410.29002 -410.29002 -4.12658 -0.94656511 -3.7241338 -7.7090409 -410.29002 0 1180100 -410.29002 -410.29002 -0.15566541 0.16083839 -0.15691052 -0.47092409 -410.29002 0 1180200 -410.29002 -410.29002 0.11319989 -0.033852709 0.086340614 0.28711176 -410.29002 0 1180300 -410.29002 -410.29002 -0.0028569045 -0.0038868092 -0.0040529893 -0.00063091496 -410.29002 0 1180400 -410.29002 -410.29002 -0.00014886914 9.2420845e-05 -0.00012871191 -0.00041031635 -410.29002 0 1180500 -410.29002 -410.29002 -3.0553907e-06 -1.1012801e-06 -1.8349271e-05 1.0284379e-05 -410.29002 0 1180531 -410.29002 -410.29002 2.0724252e-06 1.6860009e-05 -1.0647077e-05 4.3433631e-09 -410.29002 0 Loop time of 0.726023 on 1 procs for 692 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.287006544 -410.290021221 -410.290021221 Force two-norm initial, final = 0.707785 1.71942e-08 Force max component initial, final = 0.668804 1.44305e-08 Final line search alpha, max atom move = 1 1.44305e-08 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61019 | 0.61019 | 0.61019 | 0.0 | 84.05 Neigh | 0.031256 | 0.031256 | 0.031256 | 0.0 | 4.31 Comm | 0.021086 | 0.021086 | 0.021086 | 0.0 | 2.90 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00068974 | 0.00068974 | 0.00068974 | 0.0 | 0.10 Other | | 0.06267 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 1180531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180531 -410.20561 -410.20561 263.94947 -146.48168 4.2260912 934.104 -410.20561 0 1180600 -410.20967 -410.20967 -47.671964 7.645593 -82.212986 -68.4485 -410.20967 0 1180700 -410.20971 -410.20971 -0.41171825 -2.0602137 0.26567557 0.55938342 -410.20971 0 1180800 -410.20971 -410.20971 -0.25803388 -0.19871189 -0.22022432 -0.35516544 -410.20971 0 1180900 -410.20971 -410.20971 0.003811917 0.0041119347 0.0079814834 -0.00065766727 -410.20971 0 1181000 -410.20971 -410.20971 7.6860681e-06 -2.686185e-05 4.1883264e-05 8.03679e-06 -410.20971 0 1181100 -410.20971 -410.20971 -2.4053663e-08 -2.3637552e-07 4.5238848e-07 -2.8817396e-07 -410.20971 0 1181200 -410.20971 -410.20971 4.8140246e-10 2.3878593e-09 6.9417012e-10 -1.637822e-09 -410.20971 0 1181217 -410.20971 -410.20971 3.2783497e-09 -2.039467e-09 4.1319062e-09 7.7426099e-09 -410.20971 0 Loop time of 0.722976 on 1 procs for 686 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 = -410.205613978 -410.209711094 -410.209711094 Force two-norm initial, final = 0.849625 7.9112e-12 Force max component initial, final = 0.799349 6.6243e-12 Final line search alpha, max atom move = 1 6.6243e-12 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60593 | 0.60593 | 0.60593 | 0.0 | 83.81 Neigh | 0.032193 | 0.032193 | 0.032193 | 0.0 | 4.45 Comm | 0.021206 | 0.021206 | 0.021206 | 0.0 | 2.93 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00068402 | 0.00068402 | 0.00068402 | 0.0 | 0.09 Other | | 0.06283 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 71 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1181217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181217 -410.11851 -410.11851 279.20598 -191.80057 13.01693 1016.4016 -410.11851 0 1181300 -410.12319 -410.12319 -0.1084454 -1.7911233 -2.0671824 3.5329695 -410.12319 0 1181400 -410.12322 -410.12322 2.7212506 0.89245567 -2.6695968 9.9408928 -410.12322 0 1181500 -410.12322 -410.12322 0.55164893 0.2859125 1.6656603 -0.29662596 -410.12322 0 1181600 -410.12322 -410.12322 0.096207044 -0.11268292 -0.17523548 0.57653954 -410.12322 0 1181700 -410.12322 -410.12322 0.039011938 0.02667729 0.011662519 0.078696007 -410.12322 0 1181712 -410.12322 -410.12322 0.0011744488 -0.00039515167 0.00035552288 0.0035629751 -410.12322 0 Loop time of 0.558256 on 1 procs for 495 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.118507658 -410.123218527 -410.123218527 Force two-norm initial, final = 0.928066 6.81011e-06 Force max component initial, final = 0.869967 3.04902e-06 Final line search alpha, max atom move = 1 3.04902e-06 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4561 | 0.4561 | 0.4561 | 0.0 | 81.70 Neigh | 0.036927 | 0.036927 | 0.036927 | 0.0 | 6.61 Comm | 0.016955 | 0.016955 | 0.016955 | 0.0 | 3.04 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00051141 | 0.00051141 | 0.00051141 | 0.0 | 0.09 Other | | 0.04765 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1181712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181712 -410.0317 -410.0317 278.21066 -219.39807 23.227376 1030.8027 -410.0317 0 1181800 -410.03641 -410.03641 -8.6307832 2.6481273 -21.891508 -6.6489692 -410.03641 0 1181900 -410.03644 -410.03644 2.3597448 2.7382004 2.961559 1.379475 -410.03644 0 1182000 -410.03645 -410.03645 -0.14363948 -0.44554068 0.94179463 -0.9271724 -410.03645 0 1182100 -410.03645 -410.03645 0.9282906 0.60954441 1.2148344 0.96049297 -410.03645 0 1182200 -410.03645 -410.03645 0.032134866 0.20447853 -0.076524888 -0.031549039 -410.03645 0 1182300 -410.03645 -410.03645 0.011623594 -0.0018437301 0.054826163 -0.01811165 -410.03645 0 1182400 -410.03645 -410.03645 0.029943042 0.036659982 0.025742837 0.027426307 -410.03645 0 1182500 -410.03645 -410.03645 -0.00053818732 -0.0014481948 0.00047396775 -0.00064033486 -410.03645 0 1182600 -410.03645 -410.03645 4.4258117e-08 -4.2998705e-09 1.1231331e-07 2.4760912e-08 -410.03645 0 1182700 -410.03645 -410.03645 2.9111596e-09 4.138512e-09 5.9690848e-09 -1.3741182e-09 -410.03645 0 1182716 -410.03645 -410.03645 3.8981583e-09 8.2794386e-09 1.1430507e-08 -8.0154708e-09 -410.03645 0 Loop time of 1.0674 on 1 procs for 1004 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 = -410.031696423 -410.036445172 -410.036445172 Force two-norm initial, final = 0.944484 1.43041e-11 Force max component initial, final = 0.88251 9.78821e-12 Final line search alpha, max atom move = 1 9.78821e-12 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8952 | 0.8952 | 0.8952 | 0.0 | 83.87 Neigh | 0.046115 | 0.046115 | 0.046115 | 0.0 | 4.32 Comm | 0.03128 | 0.03128 | 0.03128 | 0.0 | 2.93 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.02 Modify | 0.0010622 | 0.0010622 | 0.0010622 | 0.0 | 0.10 Other | | 0.09354 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 95 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1182716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182716 -410.07098 -410.07098 -145.29551 -50.098642 38.066624 -423.8545 -410.07098 0 1182800 -410.07182 -410.07182 -15.701718 -25.506381 -9.1188357 -12.479937 -410.07182 0 1182900 -410.07182 -410.07182 -0.83784289 -1.1444438 -0.39724429 -0.97184063 -410.07182 0 1183000 -410.07182 -410.07182 -0.46364013 -0.61550352 0.63263344 -1.4080503 -410.07182 0 1183100 -410.07182 -410.07182 -0.028984233 0.36276983 -0.28035047 -0.16937206 -410.07182 0 1183200 -410.07182 -410.07182 -0.00065108706 -0.0078446086 -0.040842116 0.046733463 -410.07182 0 1183300 -410.07182 -410.07182 -0.0014546175 -0.0019717186 -0.00080464592 -0.0015874879 -410.07182 0 1183361 -410.07182 -410.07182 -3.1796418e-06 -0.00010488817 3.7563059e-05 5.7786186e-05 -410.07182 0 Loop time of 0.670639 on 1 procs for 645 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.070980272 -410.071824791 -410.071824791 Force two-norm initial, final = 0.383644 1.07954e-07 Force max component initial, final = 0.362973 8.98101e-08 Final line search alpha, max atom move = 1 8.98101e-08 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5687 | 0.5687 | 0.5687 | 0.0 | 84.80 Neigh | 0.023801 | 0.023801 | 0.023801 | 0.0 | 3.55 Comm | 0.019346 | 0.019346 | 0.019346 | 0.0 | 2.88 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00062895 | 0.00062895 | 0.00062895 | 0.0 | 0.09 Other | | 0.05804 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1183361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183361 -409.98863 -409.98863 250.92364 -238.97857 39.442944 952.30655 -409.98863 0 1183400 -409.99246 -409.99246 -11.860125 -21.465717 2.0558902 -16.170547 -409.99246 0 1183500 -409.99262 -409.99262 -0.17075255 0.40356589 -0.17481058 -0.74101295 -409.99262 0 1183600 -409.99262 -409.99262 -0.49921269 -0.061581 0.12604417 -1.5621012 -409.99262 0 1183700 -409.99262 -409.99262 0.075903974 0.07883565 -0.34839086 0.49726713 -409.99262 0 1183800 -409.99262 -409.99262 0.032474913 0.046431342 0.066086027 -0.015092628 -409.99262 0 1183842 -409.99262 -409.99262 -0.01711291 -0.026092258 0.031021089 -0.05626756 -409.99262 0 Loop time of 0.553183 on 1 procs for 481 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.988625672 -409.992622244 -409.992622244 Force two-norm initial, final = 0.879219 9.68361e-05 Force max component initial, final = 0.815407 4.81702e-05 Final line search alpha, max atom move = 1 4.81702e-05 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45024 | 0.45024 | 0.45024 | 0.0 | 81.39 Neigh | 0.038371 | 0.038371 | 0.038371 | 0.0 | 6.94 Comm | 0.016847 | 0.016847 | 0.016847 | 0.0 | 3.05 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00052261 | 0.00052261 | 0.00052261 | 0.0 | 0.09 Other | | 0.0471 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 1183842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183842 -409.91769 -409.91769 284.00062 -135.34519 77.06267 910.28436 -409.91769 0 1183900 -409.9212 -409.9212 6.6793459 -67.181771 -0.66728551 87.887095 -409.9212 0 1184000 -409.92126 -409.92126 -0.97852284 0.81288341 -5.0173018 1.2688499 -409.92126 0 1184100 -409.92126 -409.92126 -0.14065567 -0.87200288 1.8210647 -1.3710288 -409.92126 0 1184200 -409.92126 -409.92126 -0.039231453 -0.044458267 0.03861902 -0.11185511 -409.92126 0 1184300 -409.92126 -409.92126 0.0056108025 0.010989684 -0.14485947 0.1507022 -409.92126 0 1184327 -409.92126 -409.92126 0.0017161255 0.0076457726 0.0025931274 -0.0050905236 -409.92126 0 Loop time of 0.555145 on 1 procs for 485 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.917686276 -409.921263084 -409.921263084 Force two-norm initial, final = 0.82684 1.28333e-05 Force max component initial, final = 0.779608 6.55083e-06 Final line search alpha, max atom move = 1 6.55083e-06 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4459 | 0.4459 | 0.4459 | 0.0 | 80.32 Neigh | 0.044459 | 0.044459 | 0.044459 | 0.0 | 8.01 Comm | 0.017299 | 0.017299 | 0.017299 | 0.0 | 3.12 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00047946 | 0.00047946 | 0.00047946 | 0.0 | 0.09 Other | | 0.04689 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 Neighbor list builds = 85 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1184327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184327 -409.85756 -409.85756 243.38269 -190.13446 67.669066 852.61348 -409.85756 0 1184400 -409.8604 -409.8604 -11.366691 -10.9886 -14.815425 -8.2960488 -409.8604 0 1184500 -409.86046 -409.86046 -1.6501846 -1.2075392 -3.3740645 -0.36895007 -409.86046 0 1184600 -409.86046 -409.86046 0.10703401 0.4220049 0.45038629 -0.55128915 -409.86046 0 1184700 -409.86046 -409.86046 -0.058492651 -0.92046681 -0.28454959 1.0295384 -409.86046 0 1184800 -409.86046 -409.86046 -0.018814516 -0.016292357 -0.026409291 -0.013741899 -409.86046 0 1184900 -409.86046 -409.86046 -0.0098855836 -0.029908923 -0.018128409 0.018380582 -409.86046 0 1185000 -409.86046 -409.86046 -0.0022409299 -0.0033760122 -0.0024231252 -0.00092365237 -409.86046 0 1185100 -409.86046 -409.86046 8.4913449e-06 7.4862144e-06 8.2621709e-06 9.7256493e-06 -409.86046 0 1185200 -409.86046 -409.86046 -5.8638648e-09 -5.4314834e-09 -7.5553798e-09 -4.6047311e-09 -409.86046 0 1185265 -409.86046 -409.86046 -3.7283506e-10 -5.618505e-10 -6.4139646e-11 -4.9251502e-10 -409.86046 0 Loop time of 1.05673 on 1 procs for 938 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.857561991 -409.860461746 -409.860461746 Force two-norm initial, final = 0.778647 1.55865e-12 Force max component initial, final = 0.730407 4.81513e-13 Final line search alpha, max atom move = 1 4.81513e-13 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90056 | 0.90056 | 0.90056 | 0.0 | 85.22 Neigh | 0.029783 | 0.029783 | 0.029783 | 0.0 | 2.82 Comm | 0.030252 | 0.030252 | 0.030252 | 0.0 | 2.86 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.02 Modify | 0.001122 | 0.001122 | 0.001122 | 0.0 | 0.11 Other | | 0.09483 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19499 ave 19499 max 19499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19499 Ave neighs/atom = 168.095 Neighbor list builds = 59 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1185265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185265 -409.80923 -409.80923 212.74706 -150.20005 63.163587 725.27764 -409.80923 0 1185300 -409.81118 -409.81118 -11.199723 -16.839848 -13.829221 -2.9301002 -409.81118 0 1185400 -409.81128 -409.81128 0.45942911 -7.773658 13.695664 -4.5437183 -409.81128 0 1185500 -409.81128 -409.81128 -0.23461094 -0.60539823 1.2694538 -1.3678884 -409.81128 0 1185600 -409.81129 -409.81129 -0.10108045 0.01610083 0.072649522 -0.3919917 -409.81129 0 1185700 -409.81129 -409.81129 -0.023745083 -0.087379717 0.0067417963 0.0094026704 -409.81129 0 1185800 -409.81129 -409.81129 -0.0011137233 -0.0016601843 0.00042099118 -0.0021019767 -409.81129 0 1185900 -409.81129 -409.81129 0.00011015555 0.00017336701 0.0005465839 -0.00038948425 -409.81129 0 1186000 -409.81129 -409.81129 2.0182886e-07 4.7733643e-07 4.4786431e-07 -3.1971415e-07 -409.81129 0 1186054 -409.81129 -409.81129 -3.5873539e-09 -2.4338786e-09 -6.5057043e-09 -1.8224786e-09 -409.81129 0 Loop time of 0.848221 on 1 procs for 789 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.8092303 -409.811285305 -409.811285305 Force two-norm initial, final = 0.659585 1.7775e-11 Force max component initial, final = 0.621471 5.57554e-12 Final line search alpha, max atom move = 1 5.57554e-12 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72305 | 0.72305 | 0.72305 | 0.0 | 85.24 Neigh | 0.025625 | 0.025625 | 0.025625 | 0.0 | 3.02 Comm | 0.024065 | 0.024065 | 0.024065 | 0.0 | 2.84 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.02 Modify | 0.0008235 | 0.0008235 | 0.0008235 | 0.0 | 0.10 Other | | 0.0745 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 1186054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186054 -409.77307 -409.77307 129.94341 -111.19053 30.965147 470.0556 -409.77307 0 1186100 -409.77401 -409.77401 -24.718594 -19.935369 -27.36831 -26.852104 -409.77401 0 1186200 -409.77403 -409.77403 -1.2085883 -2.6070991 -0.60166614 -0.41699964 -409.77403 0 1186300 -409.77404 -409.77404 -1.7534697 0.10640639 4.5308955 -9.897711 -409.77404 0 1186400 -409.77404 -409.77404 0.088502253 0.081845578 0.15547632 0.028184862 -409.77404 0 1186500 -409.77404 -409.77404 0.021430689 0.022590525 0.033018127 0.0086834153 -409.77404 0 1186600 -409.77404 -409.77404 3.1917768e-05 3.2526389e-05 2.285433e-05 4.0372584e-05 -409.77404 0 1186700 -409.77404 -409.77404 1.0563424e-05 5.9435111e-06 1.5837287e-05 9.9094724e-06 -409.77404 0 1186800 -409.77404 -409.77404 3.9000569e-08 2.661608e-08 2.7763012e-08 6.2622614e-08 -409.77404 0 1186900 -409.77404 -409.77404 2.1842721e-08 6.5129471e-09 1.9010084e-08 4.0005133e-08 -409.77404 0 1186961 -409.77404 -409.77404 -4.2091623e-09 -9.2877333e-09 -3.6036416e-09 2.6388806e-10 -409.77404 0 Loop time of 0.962449 on 1 procs for 907 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.773072392 -409.774036005 -409.774036005 Force two-norm initial, final = 0.432554 9.92119e-12 Force max component initial, final = 0.402862 7.96176e-12 Final line search alpha, max atom move = 1 7.96176e-12 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82452 | 0.82452 | 0.82452 | 0.0 | 85.67 Neigh | 0.024827 | 0.024827 | 0.024827 | 0.0 | 2.58 Comm | 0.027178 | 0.027178 | 0.027178 | 0.0 | 2.82 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.02 Modify | 0.00091243 | 0.00091243 | 0.00091243 | 0.0 | 0.09 Other | | 0.08483 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 1186961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186961 -409.74866 -409.74866 85.322985 -71.115281 20.468633 306.6156 -409.74866 0 1187000 -409.74906 -409.74906 3.512613 2.2202527 0.96511753 7.3524688 -409.74906 0 1187100 -409.74908 -409.74908 1.4029022 0.016964124 2.0064416 2.1853009 -409.74908 0 1187200 -409.74908 -409.74908 1.0395877 0.80332691 0.63642537 1.6790107 -409.74908 0 1187300 -409.74908 -409.74908 1.0931659 0.2600616 0.90151853 2.1179174 -409.74908 0 1187400 -409.74908 -409.74908 0.42329012 0.52516077 0.084628886 0.6600807 -409.74908 0 1187500 -409.74908 -409.74908 0.056442177 -0.069986196 0.16391841 0.075394317 -409.74908 0 1187600 -409.74908 -409.74908 0.037433908 0.055067611 0.02004679 0.037187324 -409.74908 0 1187700 -409.74908 -409.74908 0.0014977595 0.0013972549 0.0014501255 0.0016458981 -409.74908 0 1187800 -409.74908 -409.74908 -2.4063472e-05 -5.4522219e-05 1.1828847e-05 -2.9497044e-05 -409.74908 0 1187900 -409.74908 -409.74908 6.7084606e-10 4.4309213e-09 3.5402236e-10 -2.7724055e-09 -409.74908 0 1187939 -409.74908 -409.74908 -1.4641353e-09 5.7413622e-09 -2.3163852e-09 -7.817383e-09 -409.74908 0 Loop time of 1.05597 on 1 procs for 978 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.748660674 -409.749081311 -409.749081311 Force two-norm initial, final = 0.282053 1.11595e-11 Force max component initial, final = 0.26282 6.70054e-12 Final line search alpha, max atom move = 1 6.70054e-12 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90964 | 0.90964 | 0.90964 | 0.0 | 86.14 Neigh | 0.020351 | 0.020351 | 0.020351 | 0.0 | 1.93 Comm | 0.029754 | 0.029754 | 0.029754 | 0.0 | 2.82 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.001014 | 0.001014 | 0.001014 | 0.0 | 0.10 Other | | 0.09502 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 44 Dangerous builds = 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 : 1187939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187939 -409.73754 -409.73754 84.092957 74.872054 8.6927976 168.71402 -409.73754 0 1188000 -409.73768 -409.73768 -1.1228043 -1.841151 -0.44609125 -1.0811706 -409.73768 0 1188100 -409.73768 -409.73768 -1.2954137 -1.5895484 -0.98694072 -1.3097519 -409.73768 0 1188200 -409.73768 -409.73768 -0.0099474574 -0.2028544 0.036039885 0.13697215 -409.73768 0 1188300 -409.73768 -409.73768 -0.00029983246 0.0087622853 0.0021106176 -0.0117724 -409.73768 0 1188390 -409.73768 -409.73768 9.2771933e-06 4.126641e-06 6.7447661e-06 1.6960173e-05 -409.73768 0 Loop time of 0.508724 on 1 procs for 451 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.737543152 -409.737678659 -409.737678659 Force two-norm initial, final = 0.164743 4.59616e-08 Force max component initial, final = 0.144629 1.45393e-08 Final line search alpha, max atom move = 1 1.45393e-08 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43544 | 0.43544 | 0.43544 | 0.0 | 85.59 Neigh | 0.012294 | 0.012294 | 0.012294 | 0.0 | 2.42 Comm | 0.014414 | 0.014414 | 0.014414 | 0.0 | 2.83 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 0.09 Other | | 0.04602 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1188390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188390 -409.73949 -409.73949 -13.299079 -8.8297162 -3.2525302 -27.814992 -409.73949 0 1188400 -409.7395 -409.7395 3.6802643 12.239234 25.880591 -27.079032 -409.7395 0 1188500 -409.73951 -409.73951 1.4050476 1.7795776 3.8329416 -1.3973763 -409.73951 0 1188600 -409.73951 -409.73951 1.2783485 1.1724667 -0.32418336 2.9867621 -409.73951 0 1188700 -409.73951 -409.73951 0.36644966 0.078286824 1.0746639 -0.053601714 -409.73951 0 1188800 -409.73951 -409.73951 0.014639097 0.0010539153 0.04572119 -0.002857815 -409.73951 0 1188900 -409.73951 -409.73951 3.8742074e-06 6.4553791e-05 6.5548866e-06 -5.9486055e-05 -409.73951 0 1188954 -409.73951 -409.73951 -9.9042426e-05 -7.1115577e-05 -0.00014323675 -8.2774955e-05 -409.73951 0 Loop time of 0.627388 on 1 procs for 564 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.739492166 -409.739508368 -409.739508368 Force two-norm initial, final = 0.0294773 1.56866e-07 Force max component initial, final = 0.023846 1.22796e-07 Final line search alpha, max atom move = 1 1.22796e-07 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54664 | 0.54664 | 0.54664 | 0.0 | 87.13 Neigh | 0.0054026 | 0.0054026 | 0.0054026 | 0.0 | 0.86 Comm | 0.017216 | 0.017216 | 0.017216 | 0.0 | 2.74 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00064993 | 0.00064993 | 0.00064993 | 0.0 | 0.10 Other | | 0.05736 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 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 : 1188954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188954 -409.75483 -409.75483 -87.611127 -36.470377 -15.980525 -210.38248 -409.75483 0 1189000 -409.75503 -409.75503 -19.821582 -25.638204 -5.8490271 -27.977516 -409.75503 0 1189100 -409.75503 -409.75503 -0.6364414 -0.69866038 -1.2037119 -0.0069519011 -409.75503 0 1189200 -409.75503 -409.75503 -0.58155166 -0.41531696 0.1289977 -1.4583357 -409.75503 0 1189300 -409.75503 -409.75503 -0.087322007 -0.15757569 0.062188528 -0.16657886 -409.75503 0 1189400 -409.75503 -409.75503 -0.0021322054 0.0024018949 -0.0094073568 0.00060884575 -409.75503 0 1189500 -409.75503 -409.75503 -0.00022471023 -0.00027724795 -0.00032215857 -7.4724184e-05 -409.75503 0 1189600 -409.75503 -409.75503 -1.3524006e-07 3.9175959e-06 8.4648276e-07 -5.1697988e-06 -409.75503 0 1189700 -409.75503 -409.75503 4.5877097e-09 6.842494e-09 7.8927509e-09 -9.7211564e-10 -409.75503 0 1189800 -409.75503 -409.75503 -9.9492044e-09 -6.8772623e-09 -1.1940467e-08 -1.1029884e-08 -409.75503 0 1189805 -409.75503 -409.75503 -1.4493824e-09 -3.3685622e-09 -3.5164345e-09 2.5368495e-09 -409.75503 0 Loop time of 0.904388 on 1 procs for 851 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.754829525 -409.755033999 -409.755033999 Force two-norm initial, final = 0.191554 6.40684e-12 Force max component initial, final = 0.18036 3.01434e-12 Final line search alpha, max atom move = 1 3.01434e-12 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78699 | 0.78699 | 0.78699 | 0.0 | 87.02 Neigh | 0.010731 | 0.010731 | 0.010731 | 0.0 | 1.19 Comm | 0.024861 | 0.024861 | 0.024861 | 0.0 | 2.75 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.02 Modify | 0.00089931 | 0.00089931 | 0.00089931 | 0.0 | 0.10 Other | | 0.08074 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1189805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189805 -409.78307 -409.78307 -93.437901 84.57198 -25.3061 -339.57958 -409.78307 0 1189900 -409.78359 -409.78359 -16.626272 -6.7147428 -35.48148 -7.6825926 -409.78359 0 1190000 -409.7836 -409.7836 0.80730512 1.2031256 0.65288437 0.56590538 -409.7836 0 1190100 -409.7836 -409.7836 -0.16178841 -0.29313891 -0.0097792311 -0.18244708 -409.7836 0 1190200 -409.7836 -409.7836 0.11958267 0.0567492 0.20600881 0.095990002 -409.7836 0 1190300 -409.7836 -409.7836 -1.4749828e-05 0.0002782801 3.0993491e-06 -0.00032562893 -409.7836 0 1190400 -409.7836 -409.7836 -2.6012215e-05 -9.1966246e-06 -3.9721733e-05 -2.9118287e-05 -409.7836 0 1190500 -409.7836 -409.7836 -5.4040429e-07 -5.1439338e-07 -5.9522685e-07 -5.1159263e-07 -409.7836 0 1190511 -409.7836 -409.7836 -2.9310564e-09 7.0198162e-09 -2.6633252e-09 -1.314966e-08 -409.7836 0 Loop time of 0.773218 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 = -409.783069442 -409.783597941 -409.783597941 Force two-norm initial, final = 0.313381 4.89969e-11 Force max component initial, final = 0.291096 1.12727e-11 Final line search alpha, max atom move = 1 1.12727e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66097 | 0.66097 | 0.66097 | 0.0 | 85.48 Neigh | 0.021184 | 0.021184 | 0.021184 | 0.0 | 2.74 Comm | 0.021805 | 0.021805 | 0.021805 | 0.0 | 2.82 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.02 Modify | 0.00075793 | 0.00075793 | 0.00075793 | 0.0 | 0.10 Other | | 0.06836 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 44 Dangerous builds = 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 : 1190511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190511 -409.8232 -409.8232 -133.59604 121.9397 -35.416568 -487.31124 -409.8232 0 1190600 -409.82429 -409.82429 2.7836852 1.0825163 2.9658034 4.3027359 -409.82429 0 1190700 -409.8243 -409.8243 -0.78947806 -1.9066446 1.1115009 -1.5732904 -409.8243 0 1190800 -409.8243 -409.8243 -0.50759547 -0.62708792 0.39030717 -1.2860056 -409.8243 0 1190900 -409.8243 -409.8243 -0.010768796 -0.089378878 0.15860725 -0.10153476 -409.8243 0 1191000 -409.8243 -409.8243 0.00058467927 0.0034567576 0.0069198975 -0.0086226174 -409.8243 0 1191100 -409.8243 -409.8243 1.0832002e-05 6.6375302e-05 -2.3620498e-05 -1.0258797e-05 -409.8243 0 1191200 -409.8243 -409.8243 3.2216275e-06 2.2658361e-06 4.8439945e-06 2.555052e-06 -409.8243 0 1191300 -409.8243 -409.8243 -3.7003424e-08 -7.6046878e-09 -6.2267274e-08 -4.1138311e-08 -409.8243 0 1191400 -409.8243 -409.8243 -3.5110911e-10 -2.5890371e-09 4.7778924e-09 -3.2421826e-09 -409.8243 0 1191436 -409.8243 -409.8243 -3.5061023e-09 -6.8861866e-09 -2.4731628e-09 -1.1589574e-09 -409.8243 0 Loop time of 1.03107 on 1 procs for 925 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 = -409.823200561 -409.824298313 -409.824298313 Force two-norm initial, final = 0.449745 6.67205e-12 Force max component initial, final = 0.417693 5.90101e-12 Final line search alpha, max atom move = 1 5.90101e-12 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8733 | 0.8733 | 0.8733 | 0.0 | 84.70 Neigh | 0.035028 | 0.035028 | 0.035028 | 0.0 | 3.40 Comm | 0.029924 | 0.029924 | 0.029924 | 0.0 | 2.90 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.02 Modify | 0.00097275 | 0.00097275 | 0.00097275 | 0.0 | 0.09 Other | | 0.09165 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 68 Dangerous builds = 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 : 1191436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191436 -409.87462 -409.87462 -168.59708 155.80364 -42.513627 -619.08125 -409.87462 0 1191500 -409.87639 -409.87639 -55.547001 -83.64848 -60.570446 -22.422077 -409.87639 0 1191600 -409.87642 -409.87642 1.6662224 2.9667907 0.366326 1.6655506 -409.87642 0 1191700 -409.87642 -409.87642 0.55321933 0.26912126 0.74313229 0.64740445 -409.87642 0 1191800 -409.87643 -409.87643 -0.63535703 0.94589776 0.33395872 -3.1859276 -409.87643 0 1191900 -409.87643 -409.87643 0.91750027 0.94430106 1.009152 0.79904776 -409.87643 0 1192000 -409.87643 -409.87643 -0.095068653 -0.24160187 -0.25424178 0.21063769 -409.87643 0 1192100 -409.87643 -409.87643 -0.018151567 0.20329384 -0.0093655185 -0.24838302 -409.87643 0 1192200 -409.87643 -409.87643 0.14370416 0.21857121 0.044699883 0.16784138 -409.87643 0 1192300 -409.87643 -409.87643 -0.00010087154 0.00046161117 -0.00029914822 -0.00046507757 -409.87643 0 1192339 -409.87643 -409.87643 -1.5370185e-07 -3.063124e-07 -1.1200795e-06 9.652864e-07 -409.87643 0 Loop time of 0.995599 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 = -409.874623901 -409.876425321 -409.876425321 Force two-norm initial, final = 0.571513 7.52423e-09 Force max component initial, final = 0.530562 2.14423e-09 Final line search alpha, max atom move = 1 2.14423e-09 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85204 | 0.85204 | 0.85204 | 0.0 | 85.58 Neigh | 0.026193 | 0.026193 | 0.026193 | 0.0 | 2.63 Comm | 0.027848 | 0.027848 | 0.027848 | 0.0 | 2.80 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.02 Modify | 0.0009799 | 0.0009799 | 0.0009799 | 0.0 | 0.10 Other | | 0.08835 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 50 Dangerous builds = 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 : 1192339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192339 -409.93622 -409.93622 -198.51096 181.4093 -48.052166 -728.89001 -409.93622 0 1192400 -409.93875 -409.93875 -24.520852 -38.944301 -11.214449 -23.403807 -409.93875 0 1192500 -409.93879 -409.93879 -2.3810195 -1.9267877 -3.0645892 -2.1516816 -409.93879 0 1192600 -409.93879 -409.93879 0.50725216 -0.32790166 -0.062423632 1.9120818 -409.93879 0 1192700 -409.93879 -409.93879 -0.035801149 -0.056601086 -0.00035967029 -0.05044269 -409.93879 0 1192800 -409.93879 -409.93879 -0.11248157 -0.15045545 -0.027485451 -0.1595038 -409.93879 0 1192900 -409.93879 -409.93879 -0.043040275 0.032227545 -0.052485799 -0.10886257 -409.93879 0 1192918 -409.93879 -409.93879 -0.038405048 -0.036629534 -0.047094382 -0.031491229 -409.93879 0 Loop time of 0.630124 on 1 procs for 579 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.936216593 -409.938788444 -409.938788444 Force two-norm initial, final = 0.672661 7.24154e-05 Force max component initial, final = 0.624557 4.03462e-05 Final line search alpha, max atom move = 1 4.03462e-05 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53016 | 0.53016 | 0.53016 | 0.0 | 84.14 Neigh | 0.026593 | 0.026593 | 0.026593 | 0.0 | 4.22 Comm | 0.018405 | 0.018405 | 0.018405 | 0.0 | 2.92 Output | 9.7513e-05 | 9.7513e-05 | 9.7513e-05 | 0.0 | 0.02 Modify | 0.00059533 | 0.00059533 | 0.00059533 | 0.0 | 0.09 Other | | 0.05428 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1192918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192918 -410.00753 -410.00753 -285.71101 117.61887 -66.369489 -908.38241 -410.00753 0 1193000 -410.01136 -410.01136 11.743399 19.062127 4.292945 11.875126 -410.01136 0 1193100 -410.0114 -410.0114 -0.22706811 -0.45411855 -0.43365853 0.20657275 -410.0114 0 1193200 -410.0114 -410.0114 -0.067902828 -0.2046174 0.057635189 -0.056726269 -410.0114 0 1193300 -410.0114 -410.0114 -0.027799457 0.071781388 -0.18723376 0.032054005 -410.0114 0 1193400 -410.0114 -410.0114 -0.010339669 -0.010861802 -0.0047915417 -0.015365664 -410.0114 0 1193500 -410.0114 -410.0114 -9.9613391e-05 -9.3514309e-05 -0.00011865597 -8.6669892e-05 -410.0114 0 1193553 -410.0114 -410.0114 7.8540457e-07 -1.6618974e-06 2.7369479e-06 1.2811632e-06 -410.0114 0 Loop time of 0.694443 on 1 procs for 635 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.007528206 -410.011400421 -410.011400421 Force two-norm initial, final = 0.81867 1.82873e-08 Force max component initial, final = 0.778188 4.1177e-09 Final line search alpha, max atom move = 1 4.1177e-09 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58239 | 0.58239 | 0.58239 | 0.0 | 83.86 Neigh | 0.031202 | 0.031202 | 0.031202 | 0.0 | 4.49 Comm | 0.019994 | 0.019994 | 0.019994 | 0.0 | 2.88 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00065827 | 0.00065827 | 0.00065827 | 0.0 | 0.09 Other | | 0.0601 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 70 Dangerous builds = 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 : 1193553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193553 -410.08784 -410.08784 -252.44163 209.4183 -6.2218948 -960.5213 -410.08784 0 1193600 -410.09187 -410.09187 82.217536 70.895961 106.53529 69.221359 -410.09187 0 1193700 -410.09205 -410.09205 1.4836667 2.9967948 -0.65574474 2.1099499 -410.09205 0 1193800 -410.09206 -410.09206 0.29428536 1.0370108 -1.7858925 1.6317378 -410.09206 0 1193900 -410.09206 -410.09206 -0.026987143 -0.043281602 0.3363347 -0.37401453 -410.09206 0 1194000 -410.09206 -410.09206 4.3533108e-05 -0.0028635184 0.00033775966 0.0026563581 -410.09206 0 1194100 -410.09206 -410.09206 4.1895394e-05 3.0537469e-06 4.7377269e-05 7.5255165e-05 -410.09206 0 1194200 -410.09206 -410.09206 2.2700636e-06 9.3154184e-06 -9.0623285e-07 -1.5989947e-06 -410.09206 0 1194300 -410.09206 -410.09206 -9.0021204e-09 -1.1534158e-08 -3.3636962e-09 -1.2108507e-08 -410.09206 0 1194319 -410.09206 -410.09206 -1.06039e-08 -1.6214026e-08 -1.126239e-08 -4.3352838e-09 -410.09206 0 Loop time of 0.837937 on 1 procs for 766 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.087837997 -410.092060053 -410.092060053 Force two-norm initial, final = 0.874563 1.90342e-11 Force max component initial, final = 0.822615 1.38793e-11 Final line search alpha, max atom move = 1 1.38793e-11 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70088 | 0.70088 | 0.70088 | 0.0 | 83.64 Neigh | 0.040136 | 0.040136 | 0.040136 | 0.0 | 4.79 Comm | 0.024354 | 0.024354 | 0.024354 | 0.0 | 2.91 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00074673 | 0.00074673 | 0.00074673 | 0.0 | 0.09 Other | | 0.07165 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 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 : 1194319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194319 -410.17229 -410.17229 -227.49264 220.39508 -8.1179004 -894.75509 -410.17229 0 1194400 -410.17627 -410.17627 -2.0932895 0.35315648 -4.5750708 -2.0579542 -410.17627 0 1194500 -410.17628 -410.17628 1.3309844 -0.13273124 2.0949953 2.0306892 -410.17628 0 1194600 -410.17629 -410.17629 1.4621493 1.2526887 3.715009 -0.58124962 -410.17629 0 1194700 -410.17629 -410.17629 -0.075745474 -1.7999072 0.93379892 0.63887187 -410.17629 0 1194800 -410.17629 -410.17629 -0.0071002928 0.024130881 -0.0075953353 -0.037836424 -410.17629 0 1194900 -410.17629 -410.17629 -0.00031982599 -0.0011622039 -0.0013249088 0.0015276348 -410.17629 0 1195000 -410.17629 -410.17629 5.1404376e-07 9.2143793e-07 1.0904195e-06 -4.697262e-07 -410.17629 0 1195100 -410.17629 -410.17629 1.5915757e-08 1.5101992e-08 2.0894059e-08 1.1751219e-08 -410.17629 0 1195200 -410.17629 -410.17629 -1.3458818e-09 -3.4711149e-09 -3.3541091e-09 2.7875786e-09 -410.17629 0 1195300 -410.17629 -410.17629 1.2001324e-09 1.8649422e-09 5.6365084e-10 1.1718043e-09 -410.17629 0 1195387 -410.17629 -410.17629 -2.3538432e-09 -2.0246125e-09 -4.1878639e-10 -4.6181306e-09 -410.17629 0 Loop time of 1.15353 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 = -410.172288848 -410.176286695 -410.176286695 Force two-norm initial, final = 0.824398 4.48713e-12 Force max component initial, final = 0.766089 3.95489e-12 Final line search alpha, max atom move = 1 3.95489e-12 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98671 | 0.98671 | 0.98671 | 0.0 | 85.54 Neigh | 0.031733 | 0.031733 | 0.031733 | 0.0 | 2.75 Comm | 0.032586 | 0.032586 | 0.032586 | 0.0 | 2.82 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.02 Modify | 0.0011361 | 0.0011361 | 0.0011361 | 0.0 | 0.10 Other | | 0.1012 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 67 Dangerous builds = 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 : 1195387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195387 -410.25361 -410.25361 -239.70809 169.49296 -24.013147 -864.60407 -410.25361 0 1195400 -410.25677 -410.25677 -33.393454 36.268958 -84.476186 -51.973133 -410.25677 0 1195500 -410.25738 -410.25738 -0.81078327 -1.5674152 -0.23563347 -0.62930119 -410.25738 0 1195600 -410.25738 -410.25738 -0.23287385 -0.45513709 -0.49675221 0.25326774 -410.25738 0 1195700 -410.25738 -410.25738 -0.78397489 -0.502514 -1.0651589 -0.78425175 -410.25738 0 1195800 -410.25738 -410.25738 0.021886057 0.031827683 0.018735904 0.015094584 -410.25738 0 1195900 -410.25738 -410.25738 0.004002545 -0.0037998558 -0.0042215086 0.020028999 -410.25738 0 1196000 -410.25738 -410.25738 -0.00028622235 0.00059642208 -0.0018639417 0.00040885261 -410.25738 0 1196100 -410.25738 -410.25738 -1.336102e-07 1.17506e-06 3.2136378e-07 -1.8972544e-06 -410.25738 0 1196200 -410.25738 -410.25738 -1.6488813e-07 -1.0856521e-07 -1.438338e-07 -2.4226537e-07 -410.25738 0 1196300 -410.25738 -410.25738 -2.2405321e-09 -4.9692902e-09 -2.6359833e-09 8.836772e-10 -410.25738 0 1196355 -410.25738 -410.25738 -7.9265644e-11 1.0936032e-09 1.1620664e-09 -2.4934665e-09 -410.25738 0 Loop time of 1.0181 on 1 procs for 968 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.253605233 -410.257384185 -410.257384185 Force two-norm initial, final = 0.789791 2.88792e-12 Force max component initial, final = 0.740107 2.13486e-12 Final line search alpha, max atom move = 1 2.13486e-12 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87289 | 0.87289 | 0.87289 | 0.0 | 85.74 Neigh | 0.026728 | 0.026728 | 0.026728 | 0.0 | 2.63 Comm | 0.028757 | 0.028757 | 0.028757 | 0.0 | 2.82 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00098109 | 0.00098109 | 0.00098109 | 0.0 | 0.10 Other | | 0.08857 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1196355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196355 -410.32605 -410.32605 -169.87852 155.72157 3.2242608 -668.58138 -410.32605 0 1196400 -410.32867 -410.32867 -62.601411 0.80395659 -113.09492 -75.513271 -410.32867 0 1196500 -410.3288 -410.3288 2.122436 1.7532625 2.3140227 2.3000228 -410.3288 0 1196600 -410.3288 -410.3288 -0.87828629 -0.95140737 -0.89024585 -0.79320566 -410.3288 0 1196700 -410.3288 -410.3288 -0.6919042 -0.11363135 -0.70424255 -1.2578387 -410.3288 0 1196800 -410.3288 -410.3288 0.028858913 0.076545775 -0.044388843 0.054419807 -410.3288 0 1196900 -410.3288 -410.3288 0.0023360662 -0.0004723815 0.00075771108 0.0067228689 -410.3288 0 1197000 -410.3288 -410.3288 2.5511169e-06 -1.2716097e-05 5.4162994e-06 1.4953148e-05 -410.3288 0 1197081 -410.3288 -410.3288 1.0371498e-06 -8.9214584e-08 2.1347459e-06 1.0659181e-06 -410.3288 0 Loop time of 0.796252 on 1 procs for 726 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.32604533 -410.328796701 -410.328796701 Force two-norm initial, final = 0.620995 2.61765e-09 Force max component initial, final = 0.572184 1.82664e-09 Final line search alpha, max atom move = 1 1.82664e-09 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6732 | 0.6732 | 0.6732 | 0.0 | 84.55 Neigh | 0.029485 | 0.029485 | 0.029485 | 0.0 | 3.70 Comm | 0.02299 | 0.02299 | 0.02299 | 0.0 | 2.89 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.02 Modify | 0.00088549 | 0.00088549 | 0.00088549 | 0.0 | 0.11 Other | | 0.06955 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1197081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197081 -410.38291 -410.38291 -114.26529 100.52091 36.839186 -480.15597 -410.38291 0 1197100 -410.38432 -410.38432 -65.669926 56.640809 -76.155815 -177.49477 -410.38432 0 1197200 -410.38451 -410.38451 0.17270324 -12.094091 0.40893686 12.203264 -410.38451 0 1197300 -410.38451 -410.38451 -0.18745911 -0.61094325 -0.22271914 0.27128506 -410.38451 0 1197400 -410.38451 -410.38451 -0.038651764 -0.09107259 0.17542802 -0.20031072 -410.38451 0 1197500 -410.38451 -410.38451 0.00092227705 0.0015360697 0.0038427075 -0.0026119461 -410.38451 0 1197600 -410.38451 -410.38451 -2.3471802e-08 1.7223647e-07 -2.5035969e-07 7.7078181e-09 -410.38451 0 1197700 -410.38451 -410.38451 -4.7086048e-10 4.7595388e-09 -1.2912185e-08 6.7400644e-09 -410.38451 0 1197740 -410.38451 -410.38451 2.3891375e-09 2.5864321e-09 -5.385934e-09 9.9669143e-09 -410.38451 0 Loop time of 0.720961 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 = -410.382911284 -410.384514594 -410.384514594 Force two-norm initial, final = 0.448972 1.20785e-11 Force max component initial, final = 0.41085 8.52956e-12 Final line search alpha, max atom move = 1 8.52956e-12 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61087 | 0.61087 | 0.61087 | 0.0 | 84.73 Neigh | 0.025835 | 0.025835 | 0.025835 | 0.0 | 3.58 Comm | 0.020627 | 0.020627 | 0.020627 | 0.0 | 2.86 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00068736 | 0.00068736 | 0.00068736 | 0.0 | 0.10 Other | | 0.06278 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 1197740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197740 -410.41838 -410.41838 -93.82812 5.7505398 1.6969932 -288.93189 -410.41838 0 1197800 -410.41897 -410.41897 -3.0890753 -6.3726039 -2.1870467 -0.70757514 -410.41897 0 1197900 -410.41898 -410.41898 -1.7992311 -1.2400221 -1.6154956 -2.5421757 -410.41898 0 1198000 -410.41898 -410.41898 0.0025790801 -0.038479104 0.06831478 -0.022098436 -410.41898 0 1198100 -410.41898 -410.41898 0.0021219339 0.002139637 0.0020041819 0.0022219828 -410.41898 0 1198200 -410.41898 -410.41898 8.7278794e-08 2.2636628e-07 2.3404453e-07 -1.9857443e-07 -410.41898 0 1198278 -410.41898 -410.41898 -3.3213604e-09 8.8326615e-10 -4.9734947e-10 -1.0349998e-08 -410.41898 0 Loop time of 0.574184 on 1 procs for 538 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.41838306 -410.418976613 -410.418976613 Force two-norm initial, final = 0.266341 9.09314e-12 Force max component initial, final = 0.2472 8.8556e-12 Final line search alpha, max atom move = 1 8.8556e-12 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4858 | 0.4858 | 0.4858 | 0.0 | 84.61 Neigh | 0.021372 | 0.021372 | 0.021372 | 0.0 | 3.72 Comm | 0.016387 | 0.016387 | 0.016387 | 0.0 | 2.85 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 0.10 Other | | 0.04995 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 1198278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198278 -410.42999 -410.42999 -78.357531 -145.71002 45.287901 -134.65048 -410.42999 0 1198300 -410.43011 -410.43011 11.021507 0.03968888 15.890087 17.134744 -410.43011 0 1198400 -410.43012 -410.43012 -2.8551602 -1.0413948 -3.6105339 -3.913552 -410.43012 0 1198500 -410.43012 -410.43012 -0.17764981 0.4854929 0.47538563 -1.4938279 -410.43012 0 1198574 -410.43012 -410.43012 -0.024351735 -0.037909808 -0.014204673 -0.020940722 -410.43012 0 Loop time of 0.322969 on 1 procs for 296 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.429987482 -410.430124116 -410.430124116 Force two-norm initial, final = 0.179587 4.00979e-05 Force max component initial, final = 0.124654 3.24321e-05 Final line search alpha, max atom move = 1 3.24321e-05 Iterations, force evaluations = 296 592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27102 | 0.27102 | 0.27102 | 0.0 | 83.92 Neigh | 0.014248 | 0.014248 | 0.014248 | 0.0 | 4.41 Comm | 0.009295 | 0.009295 | 0.009295 | 0.0 | 2.88 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00032663 | 0.00032663 | 0.00032663 | 0.0 | 0.10 Other | | 0.028 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1198574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198574 -410.41683 -410.41683 24.930099 -183.99719 134.21281 124.57467 -410.41683 0 1198600 -410.41697 -410.41697 4.7406166 -0.45905205 6.8943376 7.7865642 -410.41697 0 1198700 -410.41698 -410.41698 0.81470895 0.86052144 5.5840009 -4.0003955 -410.41698 0 1198800 -410.41698 -410.41698 0.24319238 1.4157773 0.79831968 -1.4845199 -410.41698 0 1198900 -410.41698 -410.41698 -0.69366352 -1.7256758 -0.080354625 -0.27496018 -410.41698 0 1199000 -410.41698 -410.41698 0.00092302495 -0.0067997475 -0.051479853 0.061048675 -410.41698 0 1199100 -410.41698 -410.41698 0.00025239268 0.0021378157 -0.0009772723 -0.00040336541 -410.41698 0 1199200 -410.41698 -410.41698 1.0733718e-06 4.3113315e-06 3.8068455e-07 -1.4719008e-06 -410.41698 0 1199272 -410.41698 -410.41698 2.2743551e-07 2.1472577e-07 2.5380067e-07 2.137801e-07 -410.41698 0 Loop time of 0.76207 on 1 procs for 698 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.416834224 -410.416978232 -410.416978232 Force two-norm initial, final = 0.226582 3.43891e-10 Force max component initial, final = 0.157399 2.17091e-10 Final line search alpha, max atom move = 1 2.17091e-10 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65995 | 0.65995 | 0.65995 | 0.0 | 86.60 Neigh | 0.011522 | 0.011522 | 0.011522 | 0.0 | 1.51 Comm | 0.021151 | 0.021151 | 0.021151 | 0.0 | 2.78 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.02 Modify | 0.00077057 | 0.00077057 | 0.00077057 | 0.0 | 0.10 Other | | 0.06855 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 1199272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199272 -410.38246 -410.38246 56.880389 -254.2433 142.95665 281.92781 -410.38246 0 1199300 -410.38303 -410.38303 -51.636904 -46.072265 -11.491142 -97.347306 -410.38303 0 1199400 -410.38306 -410.38306 0.053039146 2.6460226 -0.0041394209 -2.4827658 -410.38306 0 1199500 -410.38306 -410.38306 -0.091786583 0.38963999 -0.42120827 -0.24379147 -410.38306 0 1199600 -410.38306 -410.38306 -0.11707028 -0.48762556 0.073737212 0.062677505 -410.38306 0 1199700 -410.38306 -410.38306 -0.076263064 -0.09265957 -0.062715563 -0.073414059 -410.38306 0 1199800 -410.38306 -410.38306 -0.00017878823 -0.00073391668 0.0036156443 -0.0034180923 -410.38306 0 1199900 -410.38306 -410.38306 -1.0935989e-06 2.4010777e-05 -2.0805099e-05 -6.486475e-06 -410.38306 0 1200000 -410.38306 -410.38306 -5.0003876e-08 3.3421372e-07 -3.5974672e-07 -1.2447862e-07 -410.38306 0 1200091 -410.38306 -410.38306 7.5324762e-09 8.1872497e-09 5.5264409e-09 8.883738e-09 -410.38306 0 Loop time of 0.880407 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 = -410.382459194 -410.383056472 -410.383056472 Force two-norm initial, final = 0.361067 1.67907e-11 Force max component initial, final = 0.241179 7.59898e-12 Final line search alpha, max atom move = 1 7.59898e-12 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76309 | 0.76309 | 0.76309 | 0.0 | 86.67 Neigh | 0.012666 | 0.012666 | 0.012666 | 0.0 | 1.44 Comm | 0.024424 | 0.024424 | 0.024424 | 0.0 | 2.77 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00085878 | 0.00085878 | 0.00085878 | 0.0 | 0.10 Other | | 0.07921 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 28 Dangerous builds = 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 : 1200091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200091 -410.33279 -410.33279 101.18995 -296.02761 156.29909 443.29836 -410.33279 0 1200100 -410.33388 -410.33388 -124.03837 -17.524242 -293.84472 -60.74616 -410.33388 0 1200200 -410.3341 -410.3341 4.719536 -1.4061362 3.8017693 11.762975 -410.3341 0 1200300 -410.33411 -410.33411 -0.14949231 -1.7368341 -1.488792 2.7771492 -410.33411 0 1200400 -410.33411 -410.33411 -0.56147301 -0.4017402 -0.2226743 -1.0600045 -410.33411 0 1200500 -410.33411 -410.33411 -0.14762046 -0.12777031 -0.25835309 -0.056737988 -410.33411 0 1200600 -410.33411 -410.33411 -0.0055068722 -0.010826129 -0.016224466 0.010529979 -410.33411 0 1200700 -410.33411 -410.33411 -0.034614095 -0.11640805 -0.028198861 0.040764628 -410.33411 0 1200800 -410.33411 -410.33411 -0.00078839849 -0.00098666506 -0.00076280715 -0.00061572326 -410.33411 0 1200900 -410.33411 -410.33411 2.7520997e-06 8.4045696e-05 -1.230226e-05 -6.3487137e-05 -410.33411 0 1201000 -410.33411 -410.33411 -1.0764405e-08 -2.4942793e-08 -3.595885e-08 2.860843e-08 -410.33411 0 1201100 -410.33411 -410.33411 -1.9797395e-09 -4.7405143e-09 5.8191574e-09 -7.0178617e-09 -410.33411 0 1201145 -410.33411 -410.33411 -7.0500214e-10 -1.8502152e-09 -3.155885e-09 2.8910939e-09 -410.33411 0 Loop time of 1.12555 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 = -410.332785083 -410.334107074 -410.334107074 Force two-norm initial, final = 0.497571 4.6578e-12 Force max component initial, final = 0.379245 2.69979e-12 Final line search alpha, max atom move = 1 2.69979e-12 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96464 | 0.96464 | 0.96464 | 0.0 | 85.70 Neigh | 0.02906 | 0.02906 | 0.02906 | 0.0 | 2.58 Comm | 0.031633 | 0.031633 | 0.031633 | 0.0 | 2.81 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.02 Modify | 0.0011146 | 0.0011146 | 0.0011146 | 0.0 | 0.10 Other | | 0.09885 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1201145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201145 -410.27471 -410.27471 166.85445 -301.02992 177.99964 623.59363 -410.27471 0 1201200 -410.27665 -410.27665 13.443436 16.251966 11.729047 12.349294 -410.27665 0 1201300 -410.27669 -410.27669 -0.13592378 -2.4349769 -1.4037214 3.430927 -410.27669 0 1201400 -410.27669 -410.27669 0.013528637 -0.0074370708 -0.070690083 0.11871306 -410.27669 0 1201478 -410.27669 -410.27669 -0.0020560884 -0.00019409796 -0.0052578982 -0.00071626905 -410.27669 0 Loop time of 0.365337 on 1 procs for 333 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.274710549 -410.276692673 -410.276692673 Force two-norm initial, final = 0.637213 6.17944e-06 Force max component initial, final = 0.533542 4.49869e-06 Final line search alpha, max atom move = 1 4.49869e-06 Iterations, force evaluations = 333 666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30052 | 0.30052 | 0.30052 | 0.0 | 82.26 Neigh | 0.023017 | 0.023017 | 0.023017 | 0.0 | 6.30 Comm | 0.010864 | 0.010864 | 0.010864 | 0.0 | 2.97 Output | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.02 Modify | 0.00034165 | 0.00034165 | 0.00034165 | 0.0 | 0.09 Other | | 0.03054 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1201478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201478 -410.21445 -410.21445 188.64531 -291.8771 175.73202 682.08102 -410.21445 0 1201500 -410.21648 -410.21648 92.102029 3.0202607 109.41446 163.87136 -410.21648 0 1201600 -410.21665 -410.21665 3.5906552 4.4635766 1.2192054 5.0891838 -410.21665 0 1201700 -410.21665 -410.21665 -0.00060053579 -0.12573682 -0.051867461 0.17580267 -410.21665 0 1201800 -410.21665 -410.21665 0.055895645 0.067906628 0.055082995 0.044697311 -410.21665 0 1201900 -410.21665 -410.21665 7.5468409e-06 0.0024828247 -0.0026302524 0.00017006821 -410.21665 0 1202000 -410.21665 -410.21665 4.2166549e-05 1.9817594e-05 5.9360374e-05 4.7321679e-05 -410.21665 0 1202100 -410.21665 -410.21665 2.070349e-07 -1.9156873e-07 2.7433335e-07 5.3834008e-07 -410.21665 0 1202148 -410.21665 -410.21665 -1.2693575e-08 -1.0237552e-07 5.4331972e-08 9.9628264e-09 -410.21665 0 Loop time of 0.726349 on 1 procs for 670 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.214450773 -410.216653752 -410.216653752 Force two-norm initial, final = 0.678834 1.48059e-10 Force max component initial, final = 0.583665 8.76407e-11 Final line search alpha, max atom move = 1 8.76407e-11 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61548 | 0.61548 | 0.61548 | 0.0 | 84.74 Neigh | 0.026575 | 0.026575 | 0.026575 | 0.0 | 3.66 Comm | 0.020835 | 0.020835 | 0.020835 | 0.0 | 2.87 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00066996 | 0.00066996 | 0.00066996 | 0.0 | 0.09 Other | | 0.06265 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 55 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1202148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202148 -410.15708 -410.15708 183.33211 -263.73497 156.23089 657.50039 -410.15708 0 1202200 -410.15904 -410.15904 -16.399411 -5.9486978 -23.302041 -19.947493 -410.15904 0 1202300 -410.15908 -410.15908 1.6754438 0.4458032 2.988895 1.5916332 -410.15908 0 1202400 -410.15908 -410.15908 -1.1361699 -0.16086327 -1.8645264 -1.3831201 -410.15908 0 1202500 -410.15908 -410.15908 0.18606862 -0.20703495 0.48717718 0.27806364 -410.15908 0 1202600 -410.15908 -410.15908 0.059723096 -0.15185326 0.15829376 0.17272879 -410.15908 0 1202700 -410.15908 -410.15908 0.0041236754 0.036626627 0.10690608 -0.13116168 -410.15908 0 1202800 -410.15908 -410.15908 0.012535614 -0.003340327 0.01081984 0.030127331 -410.15908 0 1202900 -410.15908 -410.15908 -0.00022783168 -0.0020323201 -0.00046696255 0.0018157876 -410.15908 0 1203000 -410.15908 -410.15908 -8.3052051e-09 4.569368e-07 8.2309458e-07 -1.304947e-06 -410.15908 0 1203100 -410.15908 -410.15908 -3.0798773e-09 7.0005138e-09 -9.4534135e-10 -1.5294804e-08 -410.15908 0 1203158 -410.15908 -410.15908 3.0214059e-09 3.7180329e-09 1.1379067e-09 4.208278e-09 -410.15908 0 Loop time of 1.08615 on 1 procs for 1010 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.157082347 -410.159084516 -410.159084516 Force two-norm initial, final = 0.646252 9.14794e-12 Force max component initial, final = 0.562722 3.60117e-12 Final line search alpha, max atom move = 1 3.60117e-12 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92234 | 0.92234 | 0.92234 | 0.0 | 84.92 Neigh | 0.03573 | 0.03573 | 0.03573 | 0.0 | 3.29 Comm | 0.031237 | 0.031237 | 0.031237 | 0.0 | 2.88 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.02 Modify | 0.001044 | 0.001044 | 0.001044 | 0.0 | 0.10 Other | | 0.09558 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 68 Dangerous builds = 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 : 1203158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203158 -410.1066 -410.1066 186.19329 -182.87066 140.66674 600.7838 -410.1066 0 1203200 -410.10819 -410.10819 -16.681909 -2.5593053 -20.783074 -26.703348 -410.10819 0 1203300 -410.10825 -410.10825 2.7335746 3.2543629 1.4228465 3.5235143 -410.10825 0 1203400 -410.10825 -410.10825 0.5968876 1.3523208 -0.53420884 0.97255081 -410.10825 0 1203500 -410.10825 -410.10825 -0.099056138 -0.17285816 0.086344419 -0.21065467 -410.10825 0 1203600 -410.10825 -410.10825 0.0036978524 0.05037816 0.034874904 -0.074159506 -410.10825 0 1203700 -410.10825 -410.10825 -4.4833101e-05 0.00020054921 -0.00011986728 -0.00021518123 -410.10825 0 1203800 -410.10825 -410.10825 -8.908171e-08 8.7188845e-07 1.0232282e-06 -2.1623618e-06 -410.10825 0 1203900 -410.10825 -410.10825 1.0975151e-08 -4.4943853e-07 5.4422639e-07 -6.1862405e-08 -410.10825 0 1204000 -410.10825 -410.10825 -1.0027689e-08 -4.9521171e-09 -1.8118583e-08 -7.0123656e-09 -410.10825 0 1204100 -410.10825 -410.10825 -1.7015845e-08 -2.6631381e-08 -1.7112127e-08 -7.3040281e-09 -410.10825 0 1204185 -410.10825 -410.10825 4.663375e-09 4.7746836e-09 -1.4108155e-09 1.0626257e-08 -410.10825 0 Loop time of 1.10124 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 = -410.106601985 -410.108248585 -410.108248585 Force two-norm initial, final = 0.57431 1.05175e-11 Force max component initial, final = 0.514263 9.09512e-12 Final line search alpha, max atom move = 1 9.09512e-12 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94337 | 0.94337 | 0.94337 | 0.0 | 85.66 Neigh | 0.028884 | 0.028884 | 0.028884 | 0.0 | 2.62 Comm | 0.031278 | 0.031278 | 0.031278 | 0.0 | 2.84 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.02 Modify | 0.0010471 | 0.0010471 | 0.0010471 | 0.0 | 0.10 Other | | 0.09644 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 58 Dangerous builds = 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 : 1204185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204185 -410.06637 -410.06637 149.51393 -150.32853 109.24128 489.62904 -410.06637 0 1204200 -410.0673 -410.0673 -77.419741 -29.071371 -25.659766 -177.52809 -410.0673 0 1204300 -410.06746 -410.06746 6.825088 4.1213439 8.7408969 7.6130231 -410.06746 0 1204400 -410.06746 -410.06746 -1.0907036 -0.69672258 -2.4695728 -0.10581535 -410.06746 0 1204500 -410.06746 -410.06746 -0.91852685 -2.0703132 0.68141929 -1.3666866 -410.06746 0 1204600 -410.06746 -410.06746 -0.14266566 -0.18098704 -0.056164399 -0.19084555 -410.06746 0 1204700 -410.06746 -410.06746 0.014654879 -0.00025503358 -0.12569757 0.16991724 -410.06746 0 1204800 -410.06746 -410.06746 0.0054020946 -0.0014765399 -0.0025229702 0.020205794 -410.06746 0 1204813 -410.06746 -410.06746 -0.0057691992 -0.0015488487 -0.0096429352 -0.0061158136 -410.06746 0 Loop time of 0.700355 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 = -410.066373755 -410.067463075 -410.067463075 Force two-norm initial, final = 0.4672 1.241e-05 Force max component initial, final = 0.419187 8.25639e-06 Final line search alpha, max atom move = 1 8.25639e-06 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59252 | 0.59252 | 0.59252 | 0.0 | 84.60 Neigh | 0.025242 | 0.025242 | 0.025242 | 0.0 | 3.60 Comm | 0.020252 | 0.020252 | 0.020252 | 0.0 | 2.89 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00069094 | 0.00069094 | 0.00069094 | 0.0 | 0.10 Other | | 0.0615 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 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 : 1204813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204813 -410.03658 -410.03658 99.205808 -127.25875 73.502085 351.37409 -410.03658 0 1204900 -410.03714 -410.03714 -1.8679955 -1.1815263 -0.89842093 -3.5240392 -410.03714 0 1205000 -410.03714 -410.03714 -1.4885026 -1.8215574 -3.434295 0.79034458 -410.03714 0 1205100 -410.03714 -410.03714 -0.26898666 0.28469012 0.2247234 -1.3163735 -410.03714 0 1205200 -410.03714 -410.03714 -0.00022170675 -0.22042638 0.027834252 0.191927 -410.03714 0 1205300 -410.03714 -410.03714 -0.21338848 -0.34106174 -0.2222457 -0.07685799 -410.03714 0 1205400 -410.03714 -410.03714 0.0013757448 -0.035368711 0.003708519 0.035787427 -410.03714 0 1205500 -410.03714 -410.03714 0.0054702321 -0.0089939675 0.011716576 0.013688088 -410.03714 0 1205600 -410.03714 -410.03714 -7.2534244e-06 -4.4595206e-06 -1.3517271e-05 -3.783482e-06 -410.03714 0 1205635 -410.03714 -410.03714 -1.8737947e-07 3.900634e-06 -4.231466e-06 -2.3130645e-07 -410.03714 0 Loop time of 0.903263 on 1 procs for 822 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 = -410.036583749 -410.037144083 -410.037144083 Force two-norm initial, final = 0.339204 4.99172e-09 Force max component initial, final = 0.300863 3.6234e-09 Final line search alpha, max atom move = 1 3.6234e-09 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77801 | 0.77801 | 0.77801 | 0.0 | 86.13 Neigh | 0.017616 | 0.017616 | 0.017616 | 0.0 | 1.95 Comm | 0.025382 | 0.025382 | 0.025382 | 0.0 | 2.81 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00091934 | 0.00091934 | 0.00091934 | 0.0 | 0.10 Other | | 0.08116 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 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 : 1205635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205635 -410.01839 -410.01839 82.269425 -20.057561 43.80782 223.05802 -410.01839 0 1205700 -410.0186 -410.0186 -1.3423233 0.68761985 0.26099419 -4.9755841 -410.0186 0 1205800 -410.01861 -410.01861 0.42687222 0.17136485 1.9116312 -0.80237938 -410.01861 0 1205900 -410.01861 -410.01861 1.3837042 1.6984556 0.78128376 1.6713731 -410.01861 0 1206000 -410.01861 -410.01861 0.02703896 0.054961617 -0.025288345 0.051443607 -410.01861 0 1206100 -410.01861 -410.01861 0.0015168248 0.0022054383 0.0029096118 -0.0005645757 -410.01861 0 1206200 -410.01861 -410.01861 -3.497515e-06 -9.3721741e-06 1.2976009e-06 -2.4179719e-06 -410.01861 0 1206242 -410.01861 -410.01861 -2.3653031e-08 -1.1983743e-07 4.6099804e-07 -4.121197e-07 -410.01861 0 Loop time of 0.688795 on 1 procs for 607 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 = -410.018386879 -410.018606407 -410.018606407 Force two-norm initial, final = 0.203883 1.00974e-09 Force max component initial, final = 0.19101 3.94792e-10 Final line search alpha, max atom move = 1 3.94792e-10 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59105 | 0.59105 | 0.59105 | 0.0 | 85.81 Neigh | 0.013778 | 0.013778 | 0.013778 | 0.0 | 2.00 Comm | 0.019504 | 0.019504 | 0.019504 | 0.0 | 2.83 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00070763 | 0.00070763 | 0.00070763 | 0.0 | 0.10 Other | | 0.06362 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 1206242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206242 -410.0132 -410.0132 41.750986 33.373109 13.195709 78.684141 -410.0132 0 1206300 -410.01324 -410.01324 -0.21597341 -0.8178179 -2.4682867 2.6381843 -410.01324 0 1206400 -410.01324 -410.01324 -0.74746009 -0.70023026 0.46046076 -2.0026108 -410.01324 0 1206500 -410.01324 -410.01324 -0.12445348 -0.074274417 -0.060106098 -0.23897992 -410.01324 0 1206600 -410.01324 -410.01324 -0.40808141 -0.57855656 -0.14970691 -0.49598077 -410.01324 0 1206700 -410.01324 -410.01324 -0.015391137 0.046948341 -0.034257631 -0.058864121 -410.01324 0 1206800 -410.01324 -410.01324 -0.00020862827 0.00062766256 -0.0016398546 0.00038630721 -410.01324 0 1206900 -410.01324 -410.01324 0.00018810849 -9.1499066e-06 0.00032313694 0.00025033844 -410.01324 0 1207000 -410.01324 -410.01324 -5.5993886e-07 -3.4691556e-07 -7.9349627e-07 -5.3940476e-07 -410.01324 0 1207070 -410.01324 -410.01324 -1.3144207e-09 -2.4169433e-08 2.0033071e-08 1.9310024e-10 -410.01324 0 Loop time of 0.893385 on 1 procs for 828 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.013200158 -410.013239325 -410.013239325 Force two-norm initial, final = 0.0778648 2.78405e-11 Force max component initial, final = 0.0673842 2.06988e-11 Final line search alpha, max atom move = 1 2.06988e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77311 | 0.77311 | 0.77311 | 0.0 | 86.54 Neigh | 0.013601 | 0.013601 | 0.013601 | 0.0 | 1.52 Comm | 0.025034 | 0.025034 | 0.025034 | 0.0 | 2.80 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.02 Modify | 0.0009079 | 0.0009079 | 0.0009079 | 0.0 | 0.10 Other | | 0.08057 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 24 Dangerous builds = 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 : 1207070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207070 -410.0205 -410.0205 -14.217302 -17.326969 -6.9996501 -18.325287 -410.0205 0 1207100 -410.02053 -410.02053 -0.84408131 -0.30355578 -1.2965655 -0.93212261 -410.02053 0 1207200 -410.02053 -410.02053 -0.24401698 -0.47626015 -1.5048472 1.2490564 -410.02053 0 1207300 -410.02053 -410.02053 -0.81234292 -0.9182937 -0.9731132 -0.54562186 -410.02053 0 1207400 -410.02053 -410.02053 0.063695315 -0.041022586 0.38644508 -0.15433655 -410.02053 0 1207500 -410.02053 -410.02053 -0.0017906941 -0.005007289 -0.0095761015 0.0092113081 -410.02053 0 1207600 -410.02053 -410.02053 -5.8235797e-06 2.5972973e-05 -5.9701839e-05 1.6258127e-05 -410.02053 0 1207700 -410.02053 -410.02053 6.2987711e-06 4.9201356e-06 8.3905608e-06 5.5856169e-06 -410.02053 0 1207800 -410.02053 -410.02053 -1.4401559e-06 -1.6125163e-06 -1.5694138e-06 -1.1385376e-06 -410.02053 0 1207872 -410.02053 -410.02053 2.8492549e-08 -1.349922e-07 6.9878522e-08 1.5059132e-07 -410.02053 0 Loop time of 0.857499 on 1 procs for 802 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.020503263 -410.020532467 -410.020532467 Force two-norm initial, final = 0.034379 1.85373e-10 Force max component initial, final = 0.0156941 1.28967e-10 Final line search alpha, max atom move = 1 1.28967e-10 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75106 | 0.75106 | 0.75106 | 0.0 | 87.59 Neigh | 0.0031149 | 0.0031149 | 0.0031149 | 0.0 | 0.36 Comm | 0.023664 | 0.023664 | 0.023664 | 0.0 | 2.76 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00082731 | 0.00082731 | 0.00082731 | 0.0 | 0.10 Other | | 0.07868 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1207872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207872 -410.0411 -410.0411 -44.755526 63.314436 -36.479064 -161.10195 -410.0411 0 1207900 -410.04131 -410.04131 -6.9383202 -10.294546 -3.0621581 -7.4582561 -410.04131 0 1208000 -410.04132 -410.04132 -1.8171603 -2.5061574 -1.4058688 -1.5394547 -410.04132 0 1208100 -410.04132 -410.04132 -0.28359299 -1.5784181 0.58618383 0.14145526 -410.04132 0 1208200 -410.04132 -410.04132 0.18018273 0.22741348 0.040137976 0.27299674 -410.04132 0 1208300 -410.04132 -410.04132 -0.029624027 -0.15436467 -0.033531712 0.099024304 -410.04132 0 1208400 -410.04132 -410.04132 0.005268812 0.015018948 0.0026631235 -0.001875636 -410.04132 0 1208500 -410.04132 -410.04132 -0.0038687759 -0.0025435782 -0.0034248105 -0.0056379391 -410.04132 0 1208569 -410.04132 -410.04132 0.0012359793 0.0027742049 0.00069980866 0.00023392436 -410.04132 0 Loop time of 0.748562 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 = -410.041099498 -410.041320617 -410.041320617 Force two-norm initial, final = 0.163488 2.52948e-06 Force max component initial, final = 0.137968 2.37562e-06 Final line search alpha, max atom move = 1 2.37562e-06 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6408 | 0.6408 | 0.6408 | 0.0 | 85.60 Neigh | 0.018502 | 0.018502 | 0.018502 | 0.0 | 2.47 Comm | 0.021347 | 0.021347 | 0.021347 | 0.0 | 2.85 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00071359 | 0.00071359 | 0.00071359 | 0.0 | 0.10 Other | | 0.06704 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19474 ave 19474 max 19474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19474 Ave neighs/atom = 167.879 Neighbor list builds = 36 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1208569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208569 -410.07312 -410.07312 -77.621278 149.82157 -68.814338 -313.87107 -410.07312 0 1208600 -410.07364 -410.07364 -6.0341373 -19.358669 6.1039588 -4.8477014 -410.07364 0 1208700 -410.07369 -410.07369 1.2530117 1.0792442 0.53923584 2.1405552 -410.07369 0 1208800 -410.07369 -410.07369 0.25821851 0.34825286 0.36863241 0.05777028 -410.07369 0 1208900 -410.07369 -410.07369 0.055444487 0.10425272 0.083312837 -0.021232093 -410.07369 0 1209000 -410.07369 -410.07369 -0.0094143603 -0.0067042692 -0.0096428404 -0.011895971 -410.07369 0 1209100 -410.07369 -410.07369 -0.00010014123 -7.9744998e-05 -0.00010925175 -0.00011142693 -410.07369 0 1209200 -410.07369 -410.07369 -1.0688072e-06 -6.2738053e-06 -1.0662731e-06 4.1336568e-06 -410.07369 0 1209296 -410.07369 -410.07369 -9.7705467e-10 1.9702878e-09 -1.0211908e-08 5.3104562e-09 -410.07369 0 Loop time of 0.785754 on 1 procs for 727 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.073116947 -410.073687243 -410.073687243 Force two-norm initial, final = 0.318011 3.38691e-11 Force max component initial, final = 0.268786 8.74471e-12 Final line search alpha, max atom move = 1 8.74471e-12 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6688 | 0.6688 | 0.6688 | 0.0 | 85.12 Neigh | 0.023154 | 0.023154 | 0.023154 | 0.0 | 2.95 Comm | 0.022645 | 0.022645 | 0.022645 | 0.0 | 2.88 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.0007441 | 0.0007441 | 0.0007441 | 0.0 | 0.09 Other | | 0.07028 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 1209296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209296 -410.11497 -410.11497 -153.51791 143.99348 -114.48968 -490.05752 -410.11497 0 1209300 -410.11542 -410.11542 -586.76509 -801.04984 -225.69102 -733.55442 -410.11542 0 1209400 -410.11614 -410.11614 3.8384881 8.0082455 -1.9631833 5.4704021 -410.11614 0 1209500 -410.11614 -410.11614 -1.2488198 -2.731399 1.0212732 -2.0363336 -410.11614 0 1209600 -410.11614 -410.11614 -0.16935883 0.018951181 -0.43064879 -0.096378882 -410.11614 0 1209700 -410.11614 -410.11614 -2.3103229e-05 -0.0014114387 -0.00060914261 0.0019512717 -410.11614 0 1209800 -410.11614 -410.11614 -2.9702684e-06 -9.6311885e-05 -0.00014640223 0.00023380331 -410.11614 0 1209900 -410.11614 -410.11614 -4.261485e-07 -6.7270726e-07 -2.5282304e-07 -3.529152e-07 -410.11614 0 1209993 -410.11614 -410.11614 -3.6894103e-09 -5.802623e-09 -3.2258134e-09 -2.0397947e-09 -410.11614 0 Loop time of 0.733676 on 1 procs for 697 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.114969093 -410.116138052 -410.116138052 Force two-norm initial, final = 0.467308 8.45668e-12 Force max component initial, final = 0.419632 4.96741e-12 Final line search alpha, max atom move = 1 4.96741e-12 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63133 | 0.63133 | 0.63133 | 0.0 | 86.05 Neigh | 0.015288 | 0.015288 | 0.015288 | 0.0 | 2.08 Comm | 0.020807 | 0.020807 | 0.020807 | 0.0 | 2.84 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.02 Modify | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 0.09 Other | | 0.06542 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 38 Dangerous builds = 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 : 1209993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209993 -410.16609 -410.16609 -181.61152 174.34999 -139.12748 -580.05708 -410.16609 0 1210000 -410.16728 -410.16728 -16.962649 -38.72039 -11.153923 -1.0136346 -410.16728 0 1210100 -410.16775 -410.16775 -3.3947993 -0.8927729 -10.349602 1.0579773 -410.16775 0 1210200 -410.16776 -410.16776 0.0504723 0.36302818 0.017492339 -0.22910362 -410.16776 0 1210300 -410.16776 -410.16776 -0.00070348805 -0.0002128232 -0.0034782698 0.0015806289 -410.16776 0 1210301 -410.16776 -410.16776 0.017716098 0.045115407 0.019383455 -0.011350569 -410.16776 0 Loop time of 0.336205 on 1 procs for 308 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.166088438 -410.167755273 -410.167755273 Force two-norm initial, final = 0.554855 4.38473e-05 Force max component initial, final = 0.496628 3.86139e-05 Final line search alpha, max atom move = 1 3.86139e-05 Iterations, force evaluations = 308 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26688 | 0.26688 | 0.26688 | 0.0 | 79.38 Neigh | 0.031298 | 0.031298 | 0.031298 | 0.0 | 9.31 Comm | 0.010559 | 0.010559 | 0.010559 | 0.0 | 3.14 Output | 7.4625e-05 | 7.4625e-05 | 7.4625e-05 | 0.0 | 0.02 Modify | 0.00029659 | 0.00029659 | 0.00029659 | 0.0 | 0.09 Other | | 0.02709 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 66 Dangerous builds = 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 : 1210301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210301 -410.22275 -410.22275 -198.38413 233.81964 -152.29839 -676.67364 -410.22275 0 1210400 -410.22502 -410.22502 0.82569743 15.628995 -6.6778535 -6.4740495 -410.22502 0 1210500 -410.22504 -410.22504 -0.40242812 -1.3734133 4.0675947 -3.9014658 -410.22504 0 1210600 -410.22504 -410.22504 0.091058557 -0.042272193 0.36612314 -0.050675281 -410.22504 0 1210700 -410.22504 -410.22504 0.26571394 0.40412931 0.13703089 0.25598163 -410.22504 0 1210800 -410.22504 -410.22504 0.081931013 -0.0057910291 0.22086826 0.03071581 -410.22504 0 1210900 -410.22504 -410.22504 0.049027145 0.1994065 -0.10611915 0.053794079 -410.22504 0 1210989 -410.22504 -410.22504 -0.042933035 -0.021847159 -0.065800858 -0.041151087 -410.22504 0 Loop time of 0.780255 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 = -410.222751431 -410.225036815 -410.225036815 Force two-norm initial, final = 0.6501 7.18129e-05 Force max component initial, final = 0.579252 5.63207e-05 Final line search alpha, max atom move = 1 5.63207e-05 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64548 | 0.64548 | 0.64548 | 0.0 | 82.73 Neigh | 0.042059 | 0.042059 | 0.042059 | 0.0 | 5.39 Comm | 0.023265 | 0.023265 | 0.023265 | 0.0 | 2.98 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.00071335 | 0.00071335 | 0.00071335 | 0.0 | 0.09 Other | | 0.06861 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 Neighbor list builds = 90 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1210989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210989 -410.28222 -410.28222 -204.37378 253.0226 -168.49581 -697.64812 -410.28222 0 1211000 -410.28422 -410.28422 21.837816 -55.85022 126.16261 -4.798945 -410.28422 0 1211100 -410.28464 -410.28464 10.584865 16.209999 4.1008621 11.443734 -410.28464 0 1211200 -410.28464 -410.28464 1.7816942 1.6299843 5.7119869 -1.9968886 -410.28464 0 1211300 -410.28464 -410.28464 -0.40379766 -0.22894422 -0.68857286 -0.29387589 -410.28464 0 1211400 -410.28464 -410.28464 0.001907313 0.19378679 -0.12624186 -0.061822987 -410.28464 0 1211500 -410.28464 -410.28464 -0.0051015572 -0.0032890096 -0.0074121794 -0.0046034825 -410.28464 0 1211514 -410.28464 -410.28464 0.00012204115 -0.00075651669 0.0029905429 -0.0018679028 -410.28464 0 Loop time of 0.605603 on 1 procs for 525 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.28221816 -410.284643719 -410.284643719 Force two-norm initial, final = 0.675276 3.11436e-06 Force max component initial, final = 0.597091 2.55924e-06 Final line search alpha, max atom move = 1 2.55924e-06 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49909 | 0.49909 | 0.49909 | 0.0 | 82.41 Neigh | 0.033133 | 0.033133 | 0.033133 | 0.0 | 5.47 Comm | 0.018497 | 0.018497 | 0.018497 | 0.0 | 3.05 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 0.09 Other | | 0.05418 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 62 Dangerous builds = 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 : 1211514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211514 -410.33902 -410.33902 -164.16212 275.25124 -171.21131 -596.52629 -410.33902 0 1211600 -410.34087 -410.34087 -32.355239 -17.793869 -28.076377 -51.195472 -410.34087 0 1211700 -410.34088 -410.34088 -0.62677292 -0.69966541 -2.4763617 1.2957084 -410.34088 0 1211800 -410.34088 -410.34088 -0.35366076 -1.4944414 0.050263905 0.38319524 -410.34088 0 1211900 -410.34088 -410.34088 0.0087812459 0.050276772 0.13282592 -0.15675895 -410.34088 0 1212000 -410.34088 -410.34088 0.00054095062 0.00052581991 0.00055765777 0.00053937417 -410.34088 0 1212100 -410.34088 -410.34088 4.1926722e-08 1.9570306e-07 3.5782123e-07 -4.2774412e-07 -410.34088 0 1212200 -410.34088 -410.34088 -1.1794715e-09 -4.4186487e-10 -4.0063497e-09 9.0980004e-10 -410.34088 0 1212300 -410.34088 -410.34088 3.7183991e-10 6.8808902e-10 -6.0941384e-10 1.0368446e-09 -410.34088 0 1212326 -410.34088 -410.34088 3.7719171e-09 3.7680593e-09 5.1075995e-09 2.4400925e-09 -410.34088 0 Loop time of 0.827722 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 = -410.339019063 -410.340875969 -410.340875969 Force two-norm initial, final = 0.603444 5.8992e-12 Force max component initial, final = 0.510446 4.37048e-12 Final line search alpha, max atom move = 1 4.37048e-12 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70529 | 0.70529 | 0.70529 | 0.0 | 85.21 Neigh | 0.024363 | 0.024363 | 0.024363 | 0.0 | 2.94 Comm | 0.023888 | 0.023888 | 0.023888 | 0.0 | 2.89 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00079393 | 0.00079393 | 0.00079393 | 0.0 | 0.10 Other | | 0.07321 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 Neighbor list builds = 58 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 : 1212326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212326 -410.3853 -410.3853 -129.97675 256.48362 -164.00509 -482.40879 -410.3853 0 1212400 -410.38653 -410.38653 -3.4325637 -17.797156 -3.9245159 11.423981 -410.38653 0 1212500 -410.38655 -410.38655 -0.57711713 -0.066582084 1.8949008 -3.5596701 -410.38655 0 1212600 -410.38655 -410.38655 -0.038295147 0.058380095 -0.26975186 0.096486319 -410.38655 0 1212700 -410.38655 -410.38655 0.0061921897 0.090056967 0.018064891 -0.08954529 -410.38655 0 1212800 -410.38655 -410.38655 2.9583966e-05 0.0002341169 -0.00042816454 0.00028279954 -410.38655 0 1212900 -410.38655 -410.38655 -1.6763074e-08 -3.0749003e-08 -1.0264366e-08 -9.2758538e-09 -410.38655 0 1212988 -410.38655 -410.38655 6.1286847e-10 6.3612804e-09 -9.8091779e-09 5.2865028e-09 -410.38655 0 Loop time of 0.69828 on 1 procs for 662 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.385301566 -410.386547589 -410.386547589 Force two-norm initial, final = 0.506071 1.43258e-11 Force max component initial, final = 0.412737 8.39266e-12 Final line search alpha, max atom move = 1 8.39266e-12 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59706 | 0.59706 | 0.59706 | 0.0 | 85.50 Neigh | 0.018809 | 0.018809 | 0.018809 | 0.0 | 2.69 Comm | 0.019855 | 0.019855 | 0.019855 | 0.0 | 2.84 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00068259 | 0.00068259 | 0.00068259 | 0.0 | 0.10 Other | | 0.06176 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1212988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212988 -410.41461 -410.41461 -75.08797 219.73941 -152.13281 -292.87051 -410.41461 0 1213000 -410.41504 -410.41504 -41.434516 -143.99732 42.526602 -22.832826 -410.41504 0 1213100 -410.41514 -410.41514 -4.4212248 -7.5076088 -3.4482477 -2.3078178 -410.41514 0 1213200 -410.41515 -410.41515 -2.0101976 -2.4599817 -3.1571505 -0.41346057 -410.41515 0 1213300 -410.41515 -410.41515 0.5572398 -0.043518018 0.47533351 1.2399039 -410.41515 0 1213400 -410.41515 -410.41515 -0.13209438 -0.070491537 -0.19779541 -0.1279962 -410.41515 0 1213500 -410.41515 -410.41515 -0.00014800281 -0.0023169972 0.0015200871 0.00035290167 -410.41515 0 1213515 -410.41515 -410.41515 4.5459612e-05 -0.00024347543 0.00053937267 -0.0001595184 -410.41515 0 Loop time of 0.545344 on 1 procs for 527 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.414606134 -410.415145651 -410.415145651 Force two-norm initial, final = 0.35012 6.92428e-07 Force max component initial, final = 0.250545 4.61449e-07 Final line search alpha, max atom move = 1 4.61449e-07 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45841 | 0.45841 | 0.45841 | 0.0 | 84.06 Neigh | 0.023096 | 0.023096 | 0.023096 | 0.0 | 4.24 Comm | 0.016092 | 0.016092 | 0.016092 | 0.0 | 2.95 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 0.10 Other | | 0.04709 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 52 Dangerous builds = 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 : 1213515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213515 -410.42197 -410.42197 7.0861482 175.92938 -132.66905 -22.00189 -410.42197 0 1213600 -410.42206 -410.42206 -0.74141685 -2.0009761 -0.41930911 0.19603467 -410.42206 0 1213700 -410.42207 -410.42207 -0.73350133 -1.8734475 -0.8599695 0.53291305 -410.42207 0 1213800 -410.42207 -410.42207 -0.05407597 0.10095504 0.18152917 -0.44471213 -410.42207 0 1213900 -410.42207 -410.42207 0.15183603 0.019211519 0.15364764 0.28264893 -410.42207 0 1214000 -410.42207 -410.42207 0.0029585011 0.0038488473 0.0010466424 0.0039800137 -410.42207 0 1214100 -410.42207 -410.42207 3.4113936e-05 4.1364435e-05 2.8296719e-05 3.2680655e-05 -410.42207 0 1214200 -410.42207 -410.42207 3.5590765e-07 -1.1953955e-06 2.9521927e-06 -6.8907428e-07 -410.42207 0 1214300 -410.42207 -410.42207 8.9488551e-08 7.9609363e-08 8.5542328e-08 1.0331396e-07 -410.42207 0 1214312 -410.42207 -410.42207 7.7313109e-10 -4.7739158e-09 6.6625887e-09 4.3072042e-10 -410.42207 0 Loop time of 0.847277 on 1 procs for 797 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 = -410.421973981 -410.422067809 -410.422067809 Force two-norm initial, final = 0.192034 1.02891e-11 Force max component initial, final = 0.150494 5.70008e-12 Final line search alpha, max atom move = 1 5.70008e-12 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7357 | 0.7357 | 0.7357 | 0.0 | 86.83 Neigh | 0.0087702 | 0.0087702 | 0.0087702 | 0.0 | 1.04 Comm | 0.023943 | 0.023943 | 0.023943 | 0.0 | 2.83 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.02 Modify | 0.00081444 | 0.00081444 | 0.00081444 | 0.0 | 0.10 Other | | 0.07789 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 20 Dangerous builds = 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 : 1214312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214312 -410.40584 -410.40584 116.02731 148.81237 -14.358665 213.62823 -410.40584 0 1214400 -410.40611 -410.40611 -0.003069473 5.8935798 -4.307653 -1.5951353 -410.40611 0 1214500 -410.40612 -410.40612 -2.5644094 -2.4941792 -3.8203228 -1.3787263 -410.40612 0 1214600 -410.40612 -410.40612 -0.0089944656 -0.018904092 0.03990621 -0.047985515 -410.40612 0 1214690 -410.40612 -410.40612 -0.00055283543 -0.0013029926 0.0032701497 -0.0036256634 -410.40612 0 Loop time of 0.398895 on 1 procs for 378 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.405843857 -410.406117217 -410.406117217 Force two-norm initial, final = 0.231953 5.48649e-06 Force max component initial, final = 0.182743 3.10151e-06 Final line search alpha, max atom move = 1 3.10151e-06 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34155 | 0.34155 | 0.34155 | 0.0 | 85.62 Neigh | 0.0092652 | 0.0092652 | 0.0092652 | 0.0 | 2.32 Comm | 0.011458 | 0.011458 | 0.011458 | 0.0 | 2.87 Output | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.01 Modify | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.10 Other | | 0.03618 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1214690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214690 -410.36658 -410.36658 92.88921 -32.787083 -26.836842 338.29155 -410.36658 0 1214700 -410.3673 -410.3673 -40.03661 -51.206178 -35.472831 -33.430822 -410.3673 0 1214800 -410.36742 -410.36742 0.28396372 1.9473063 1.2280152 -2.3234304 -410.36742 0 1214900 -410.36742 -410.36742 -0.62740631 -0.62087511 -0.66133555 -0.60000828 -410.36742 0 1215000 -410.36743 -410.36743 -0.072137703 -0.040754969 -0.07508764 -0.1005705 -410.36743 0 1215051 -410.36743 -410.36743 0.021360794 0.019198523 0.018647315 0.026236544 -410.36743 0 Loop time of 0.42019 on 1 procs for 361 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.36658333 -410.367425092 -410.367425092 Force two-norm initial, final = 0.315951 3.77907e-05 Force max component initial, final = 0.289412 2.24437e-05 Final line search alpha, max atom move = 1 2.24437e-05 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34299 | 0.34299 | 0.34299 | 0.0 | 81.63 Neigh | 0.027189 | 0.027189 | 0.027189 | 0.0 | 6.47 Comm | 0.012725 | 0.012725 | 0.012725 | 0.0 | 3.03 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00039506 | 0.00039506 | 0.00039506 | 0.0 | 0.09 Other | | 0.0368 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 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 : 1215051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215051 -410.30608 -410.30608 183.62712 -92.140318 -27.005569 670.02725 -410.30608 0 1215100 -410.30822 -410.30822 -36.021553 31.004014 -97.092254 -41.97642 -410.30822 0 1215200 -410.30831 -410.30831 0.76875089 0.7666363 3.9901785 -2.4505622 -410.30831 0 1215300 -410.30831 -410.30831 -0.057626151 -0.76867319 0.0051978908 0.59059684 -410.30831 0 1215400 -410.30831 -410.30831 0.080534881 -0.93739794 0.3542342 0.82476839 -410.30831 0 1215500 -410.30831 -410.30831 0.72566827 0.92111406 0.29645378 0.95943697 -410.30831 0 1215600 -410.30831 -410.30831 0.011389513 0.079574412 -0.0011179892 -0.044287884 -410.30831 0 1215700 -410.30831 -410.30831 -0.0055440799 0.00041830301 -0.010819463 -0.0062310797 -410.30831 0 1215800 -410.30831 -410.30831 -0.0010222209 -0.00099810979 -0.0010073307 -0.0010612221 -410.30831 0 1215900 -410.30831 -410.30831 1.7500531e-08 2.2261129e-08 6.6188838e-09 2.3621581e-08 -410.30831 0 1216000 -410.30831 -410.30831 5.3997321e-09 8.9848496e-09 -2.6380263e-09 9.8523729e-09 -410.30831 0 1216066 -410.30831 -410.30831 -2.1021523e-09 -2.4390866e-09 -4.0890881e-09 2.2171782e-10 -410.30831 0 Loop time of 1.04735 on 1 procs for 1015 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 = -410.306077863 -410.308310476 -410.308310476 Force two-norm initial, final = 0.609313 4.65222e-12 Force max component initial, final = 0.573258 3.49908e-12 Final line search alpha, max atom move = 1 3.49908e-12 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90044 | 0.90044 | 0.90044 | 0.0 | 85.97 Neigh | 0.022923 | 0.022923 | 0.022923 | 0.0 | 2.19 Comm | 0.029745 | 0.029745 | 0.029745 | 0.0 | 2.84 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.02 Modify | 0.0010092 | 0.0010092 | 0.0010092 | 0.0 | 0.10 Other | | 0.09302 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 48 Dangerous builds = 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 : 1216066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216066 -410.23123 -410.23123 228.95165 -158.51236 6.6181095 838.74919 -410.23123 0 1216100 -410.23437 -410.23437 33.427999 36.342137 -10.854637 74.796498 -410.23437 0 1216200 -410.23457 -410.23457 -1.0092612 0.72081284 -6.3193717 2.5707753 -410.23457 0 1216300 -410.23457 -410.23457 0.57168327 0.92009809 -0.075620259 0.87057197 -410.23457 0 1216400 -410.23457 -410.23457 0.10599772 0.22789218 -0.052421895 0.14252289 -410.23457 0 1216500 -410.23457 -410.23457 0.0033740338 0.0094811252 -0.0031191106 0.003760087 -410.23457 0 1216600 -410.23457 -410.23457 2.2722e-05 1.3179337e-05 1.5351344e-05 3.9635319e-05 -410.23457 0 1216700 -410.23457 -410.23457 -4.4492005e-08 4.2196476e-07 2.3071587e-07 -7.8615665e-07 -410.23457 0 1216796 -410.23457 -410.23457 -4.8551181e-09 -6.4606622e-09 3.0579672e-09 -1.1162659e-08 -410.23457 0 Loop time of 0.802842 on 1 procs for 730 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.231230733 -410.234573959 -410.234573959 Force two-norm initial, final = 0.766928 1.40987e-11 Force max component initial, final = 0.717722 9.55005e-12 Final line search alpha, max atom move = 1 9.55005e-12 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67362 | 0.67362 | 0.67362 | 0.0 | 83.90 Neigh | 0.032784 | 0.032784 | 0.032784 | 0.0 | 4.08 Comm | 0.023715 | 0.023715 | 0.023715 | 0.0 | 2.95 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00079393 | 0.00079393 | 0.00079393 | 0.0 | 0.10 Other | | 0.0718 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 66 Dangerous builds = 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 : 1216796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216796 -410.14881 -410.14881 258.89738 -204.09264 32.483389 948.30139 -410.14881 0 1216800 -410.15002 -410.15002 -687.30388 -931.48372 -1396.5239 266.09595 -410.15002 0 1216900 -410.15295 -410.15295 -3.3858169 -4.0222648 -8.8864923 2.7513064 -410.15295 0 1217000 -410.15296 -410.15296 0.071258838 0.72613238 -0.19478056 -0.3175753 -410.15296 0 1217100 -410.15296 -410.15296 -0.15372935 -0.8500025 0.77509117 -0.38627672 -410.15296 0 1217200 -410.15296 -410.15296 -0.058518934 -0.12870491 -0.097303703 0.050451814 -410.15296 0 1217300 -410.15296 -410.15296 -0.00056165672 0.0044455222 -0.0050818067 -0.0010486856 -410.15296 0 1217400 -410.15296 -410.15296 -0.00042980501 -0.00050418202 -0.00018565916 -0.00059957385 -410.15296 0 1217500 -410.15296 -410.15296 -4.653656e-06 0.0002727733 -0.00023089633 -5.5837946e-05 -410.15296 0 1217600 -410.15296 -410.15296 3.9976515e-08 1.2363567e-07 -9.1743941e-08 8.803782e-08 -410.15296 0 1217668 -410.15296 -410.15296 -9.1502527e-09 1.5334066e-09 -9.9843835e-09 -1.8999781e-08 -410.15296 0 Loop time of 0.961504 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 = -410.14880947 -410.152961104 -410.152961104 Force two-norm initial, final = 0.870658 1.98542e-11 Force max component initial, final = 0.811622 1.62581e-11 Final line search alpha, max atom move = 1 1.62581e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81258 | 0.81258 | 0.81258 | 0.0 | 84.51 Neigh | 0.033655 | 0.033655 | 0.033655 | 0.0 | 3.50 Comm | 0.028126 | 0.028126 | 0.028126 | 0.0 | 2.93 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00087976 | 0.00087976 | 0.00087976 | 0.0 | 0.09 Other | | 0.08609 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 1217668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217668 -410.06581 -410.06581 224.77929 -271.75731 -13.313403 959.40857 -410.06581 0 1217700 -410.06968 -410.06968 18.227529 37.11351 -10.636388 28.205464 -410.06968 0 1217800 -410.06995 -410.06995 -4.0578929 -1.982794 -3.706223 -6.4846619 -410.06995 0 1217900 -410.06996 -410.06996 0.21673301 1.009175 0.14761627 -0.50659229 -410.06996 0 1218000 -410.06996 -410.06996 -0.059700526 -0.23103555 -0.43667736 0.48861133 -410.06996 0 1218100 -410.06996 -410.06996 -0.0011285301 -0.0035203061 0.0054632229 -0.0053285072 -410.06996 0 1218200 -410.06996 -410.06996 -8.6736003e-05 -0.00011127661 -0.00019671426 4.778287e-05 -410.06996 0 1218300 -410.06996 -410.06996 -1.4488837e-05 -1.2409541e-05 -1.3859591e-05 -1.7197378e-05 -410.06996 0 1218400 -410.06996 -410.06996 -1.394385e-08 -2.0143489e-07 -1.8511796e-07 3.447213e-07 -410.06996 0 1218500 -410.06996 -410.06996 -7.7040675e-10 -2.4956986e-09 -2.2365479e-09 2.4210263e-09 -410.06996 0 1218564 -410.06996 -410.06996 9.2335393e-09 9.7531963e-09 9.7919651e-09 8.1554566e-09 -410.06996 0 Loop time of 0.940012 on 1 procs for 896 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.065814369 -410.069957866 -410.069957866 Force two-norm initial, final = 0.892433 1.38975e-11 Force max component initial, final = 0.821314 8.3841e-12 Final line search alpha, max atom move = 1 8.3841e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79315 | 0.79315 | 0.79315 | 0.0 | 84.38 Neigh | 0.035687 | 0.035687 | 0.035687 | 0.0 | 3.80 Comm | 0.027942 | 0.027942 | 0.027942 | 0.0 | 2.97 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00089717 | 0.00089717 | 0.00089717 | 0.0 | 0.10 Other | | 0.08218 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 71 Dangerous builds = 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 : 1218564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218564 -410.10792 -410.10792 -127.51599 -29.868987 79.876503 -432.55548 -410.10792 0 1218600 -410.10876 -410.10876 -18.245343 -24.031631 -35.834106 5.1297088 -410.10876 0 1218700 -410.1088 -410.1088 -7.3648989 -7.9767271 -5.9014329 -8.2165368 -410.1088 0 1218800 -410.1088 -410.1088 -0.068560485 -0.1339437 -0.039128474 -0.032609283 -410.1088 0 1218900 -410.1088 -410.1088 -0.0026279881 0.12853137 -0.16027767 0.023862336 -410.1088 0 1218910 -410.1088 -410.1088 0.079412851 0.05922982 0.09792124 0.081087493 -410.1088 0 Loop time of 0.384455 on 1 procs for 346 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.107916902 -410.108800123 -410.108800123 Force two-norm initial, final = 0.394527 0.000147597 Force max component initial, final = 0.370375 8.38285e-05 Final line search alpha, max atom move = 1 8.38285e-05 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32701 | 0.32701 | 0.32701 | 0.0 | 85.06 Neigh | 0.011252 | 0.011252 | 0.011252 | 0.0 | 2.93 Comm | 0.011033 | 0.011033 | 0.011033 | 0.0 | 2.87 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.00037026 | 0.00037026 | 0.00037026 | 0.0 | 0.10 Other | | 0.03471 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1218910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218910 -410.02866 -410.02866 247.46092 -237.59244 67.85349 912.12172 -410.02866 0 1219000 -410.03234 -410.03234 -22.472528 -73.259097 39.284678 -33.443166 -410.03234 0 1219100 -410.03237 -410.03237 0.23405219 -0.3597673 0.90392053 0.15800335 -410.03237 0 1219200 -410.03237 -410.03237 0.75911812 0.69096677 1.6488135 -0.062425879 -410.03237 0 1219300 -410.03237 -410.03237 -0.097445779 -0.024361513 -0.06012057 -0.20785525 -410.03237 0 1219400 -410.03237 -410.03237 0.0079412915 0.0011634418 0.0061128478 0.016547585 -410.03237 0 1219463 -410.03237 -410.03237 -0.000380046 -0.0002252688 -0.00032296602 -0.00059190318 -410.03237 0 Loop time of 0.623928 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 = -410.028662104 -410.032368506 -410.032368506 Force two-norm initial, final = 0.845474 8.00607e-07 Force max component initial, final = 0.780908 5.06669e-07 Final line search alpha, max atom move = 1 5.06669e-07 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51054 | 0.51054 | 0.51054 | 0.0 | 81.83 Neigh | 0.039785 | 0.039785 | 0.039785 | 0.0 | 6.38 Comm | 0.018944 | 0.018944 | 0.018944 | 0.0 | 3.04 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00058794 | 0.00058794 | 0.00058794 | 0.0 | 0.09 Other | | 0.05397 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 1219463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219463 -409.95909 -409.95909 251.80013 -184.62037 77.089868 862.9309 -409.95909 0 1219500 -409.96218 -409.96218 -41.942358 -1.0545794 -54.987583 -69.78491 -409.96218 0 1219600 -409.96236 -409.96236 5.7684853 5.8024818 6.9026906 4.6002835 -409.96236 0 1219700 -409.96237 -409.96237 -0.66142503 -0.96374725 -0.11002835 -0.91049949 -409.96237 0 1219800 -409.96237 -409.96237 0.092286503 0.275877 -0.16777661 0.16875912 -409.96237 0 1219900 -409.96237 -409.96237 -0.10745002 -0.11774116 0.012145264 -0.21675417 -409.96237 0 1220000 -409.96237 -409.96237 0.010851016 0.005034335 0.013999168 0.013519546 -409.96237 0 1220100 -409.96237 -409.96237 -9.984012e-05 -8.3177455e-05 -0.00013573309 -8.0609812e-05 -409.96237 0 1220200 -409.96237 -409.96237 -1.3593258e-08 -5.8521668e-07 6.0952211e-07 -6.5085199e-08 -409.96237 0 1220294 -409.96237 -409.96237 -1.2321354e-08 -1.8851104e-08 -1.4175813e-08 -3.9371464e-09 -409.96237 0 Loop time of 0.889351 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 = -409.959088332 -409.962367299 -409.962367299 Force two-norm initial, final = 0.792555 2.09023e-11 Force max component initial, final = 0.738962 1.61495e-11 Final line search alpha, max atom move = 1 1.61495e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74342 | 0.74342 | 0.74342 | 0.0 | 83.59 Neigh | 0.04061 | 0.04061 | 0.04061 | 0.0 | 4.57 Comm | 0.026468 | 0.026468 | 0.026468 | 0.0 | 2.98 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.00081944 | 0.00081944 | 0.00081944 | 0.0 | 0.09 Other | | 0.07785 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 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 : 1220294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220294 -409.89983 -409.89983 217.40784 -168.93119 67.153003 754.0017 -409.89983 0 1220300 -409.90154 -409.90154 -17.251567 83.910458 -0.24401616 -135.42114 -409.90154 0 1220400 -409.90229 -409.90229 34.519174 28.49931 20.24799 54.81022 -409.90229 0 1220500 -409.90229 -409.90229 0.51369658 1.5730052 0.31688316 -0.34879858 -409.90229 0 1220600 -409.90229 -409.90229 0.20417097 0.53068696 -0.04744042 0.12926638 -409.90229 0 1220700 -409.90229 -409.90229 -0.037101899 -0.041346891 -0.032519917 -0.037438889 -409.90229 0 1220800 -409.90229 -409.90229 -0.00028375723 -0.0020062902 -9.4588471e-05 0.0012496069 -409.90229 0 1220900 -409.90229 -409.90229 -0.00010418315 -6.1420942e-06 -0.0001279236 -0.00017848375 -409.90229 0 1221000 -409.90229 -409.90229 -1.0805932e-07 -1.0347711e-07 -9.7833929e-08 -1.2286692e-07 -409.90229 0 1221058 -409.90229 -409.90229 1.7980112e-08 1.9125452e-08 2.164012e-08 1.3174763e-08 -409.90229 0 Loop time of 0.803937 on 1 procs for 764 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.899826009 -409.902294718 -409.902294718 Force two-norm initial, final = 0.693325 2.77435e-11 Force max component initial, final = 0.645837 1.85389e-11 Final line search alpha, max atom move = 1 1.85389e-11 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68868 | 0.68868 | 0.68868 | 0.0 | 85.66 Neigh | 0.020231 | 0.020231 | 0.020231 | 0.0 | 2.52 Comm | 0.022973 | 0.022973 | 0.022973 | 0.0 | 2.86 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.00085688 | 0.00085688 | 0.00085688 | 0.0 | 0.11 Other | | 0.07104 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19499 ave 19499 max 19499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19499 Ave neighs/atom = 168.095 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 : 1221058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221058 -409.85126 -409.85126 209.62668 -158.46412 71.377219 715.96695 -409.85126 0 1221100 -409.8531 -409.8531 -4.9146695 7.3166647 -11.606034 -10.454639 -409.8531 0 1221200 -409.8532 -409.8532 -3.1299075 -7.2428642 -5.0770102 2.9301519 -409.8532 0 1221300 -409.8532 -409.8532 1.2961957 3.2359327 2.2310056 -1.5783512 -409.8532 0 1221400 -409.8532 -409.8532 0.014704732 0.019201506 -0.051183872 0.076096561 -409.8532 0 1221500 -409.8532 -409.8532 -0.0015733883 -0.0028375589 -0.00054447098 -0.0013381351 -409.8532 0 1221600 -409.8532 -409.8532 2.1331427e-06 5.1528583e-06 -1.5178374e-05 1.6424944e-05 -409.8532 0 1221700 -409.8532 -409.8532 -1.4508309e-09 -2.381072e-08 7.6300892e-09 1.1828138e-08 -409.8532 0 1221734 -409.8532 -409.8532 1.0472518e-08 1.5767493e-08 1.2038004e-08 3.6120556e-09 -409.8532 0 Loop time of 0.753212 on 1 procs for 676 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.851262215 -409.853203272 -409.853203272 Force two-norm initial, final = 0.652845 2.60006e-11 Force max component initial, final = 0.613386 1.35129e-11 Final line search alpha, max atom move = 1 1.35129e-11 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63284 | 0.63284 | 0.63284 | 0.0 | 84.02 Neigh | 0.030694 | 0.030694 | 0.030694 | 0.0 | 4.08 Comm | 0.02197 | 0.02197 | 0.02197 | 0.0 | 2.92 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00076962 | 0.00076962 | 0.00076962 | 0.0 | 0.10 Other | | 0.06682 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1221734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221734 -409.81523 -409.81523 170.86373 -112.16927 60.706309 564.05416 -409.81523 0 1221800 -409.8164 -409.8164 -1.3301932 31.625828 4.6141899 -40.230598 -409.8164 0 1221900 -409.81643 -409.81643 1.458936 2.1564481 1.4565872 0.76377279 -409.81643 0 1222000 -409.81643 -409.81643 -0.47978502 -0.43211407 -0.46636732 -0.54087367 -409.81643 0 1222100 -409.81643 -409.81643 -3.2148983e-05 0.00036045682 -0.00022233307 -0.0002345707 -409.81643 0 1222200 -409.81643 -409.81643 8.3077715e-06 8.9825202e-06 8.7760427e-06 7.1647516e-06 -409.81643 0 1222278 -409.81643 -409.81643 1.0607803e-07 1.2418788e-07 1.1839104e-07 7.5655175e-08 -409.81643 0 Loop time of 0.576726 on 1 procs for 544 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.815225511 -409.816428583 -409.816428583 Force two-norm initial, final = 0.511931 1.63986e-10 Force max component initial, final = 0.483337 1.06444e-10 Final line search alpha, max atom move = 1 1.06444e-10 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48447 | 0.48447 | 0.48447 | 0.0 | 84.00 Neigh | 0.025338 | 0.025338 | 0.025338 | 0.0 | 4.39 Comm | 0.016792 | 0.016792 | 0.016792 | 0.0 | 2.91 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00052667 | 0.00052667 | 0.00052667 | 0.0 | 0.09 Other | | 0.04949 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 1222278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222278 -409.79157 -409.79157 81.100776 -76.020115 23.762979 295.55946 -409.79157 0 1222300 -409.79192 -409.79192 -3.8222144 5.395141 -9.0088536 -7.8529308 -409.79192 0 1222400 -409.79196 -409.79196 0.54234168 -0.59681801 2.6289471 -0.40510408 -409.79196 0 1222500 -409.79196 -409.79196 -0.017937043 -0.01895967 0.089374433 -0.12422589 -409.79196 0 1222600 -409.79196 -409.79196 -0.0015780312 -0.0083626075 0.00043740192 0.003191112 -409.79196 0 1222689 -409.79196 -409.79196 1.0790882e-07 6.1094e-07 -1.4971732e-07 -1.3749623e-07 -409.79196 0 Loop time of 0.414139 on 1 procs for 411 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.791567547 -409.791963238 -409.791963238 Force two-norm initial, final = 0.273735 7.27424e-09 Force max component initial, final = 0.253306 1.55123e-09 Final line search alpha, max atom move = 1 1.55123e-09 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35413 | 0.35413 | 0.35413 | 0.0 | 85.51 Neigh | 0.012096 | 0.012096 | 0.012096 | 0.0 | 2.92 Comm | 0.01179 | 0.01179 | 0.01179 | 0.0 | 2.85 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.0004108 | 0.0004108 | 0.0004108 | 0.0 | 0.10 Other | | 0.03564 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1222689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222689 -409.78085 -409.78085 85.176675 77.577044 12.493264 165.45972 -409.78085 0 1222700 -409.78096 -409.78096 -11.722673 -16.893265 6.4872575 -24.762011 -409.78096 0 1222800 -409.78098 -409.78098 0.18906491 -4.2482299 -1.0906203 5.906045 -409.78098 0 1222900 -409.78098 -409.78098 0.0081201083 0.020723937 0.024863643 -0.021227255 -409.78098 0 1222988 -409.78098 -409.78098 7.4024833e-05 -0.0029939327 0.0010206276 0.0021953797 -409.78098 0 Loop time of 0.343547 on 1 procs for 299 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.780846624 -409.780980495 -409.780980495 Force two-norm initial, final = 0.163385 3.85181e-06 Force max component initial, final = 0.141817 2.56622e-06 Final line search alpha, max atom move = 1 2.56622e-06 Iterations, force evaluations = 299 598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28828 | 0.28828 | 0.28828 | 0.0 | 83.91 Neigh | 0.014241 | 0.014241 | 0.014241 | 0.0 | 4.15 Comm | 0.010079 | 0.010079 | 0.010079 | 0.0 | 2.93 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.00031137 | 0.00031137 | 0.00031137 | 0.0 | 0.09 Other | | 0.03058 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 26 Dangerous builds = 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 : 1222988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222988 -409.78311 -409.78311 -20.104131 -17.528817 -5.0786243 -37.704952 -409.78311 0 1223000 -409.78312 -409.78312 3.9867295 5.1124466 1.994541 4.8532009 -409.78312 0 1223100 -409.78313 -409.78313 -0.79978317 -1.9763583 0.13130864 -0.55429986 -409.78313 0 1223200 -409.78313 -409.78313 -0.012910008 -0.075450972 0.2901615 -0.25344055 -409.78313 0 1223300 -409.78313 -409.78313 0.014606549 -0.017505322 0.015962995 0.045361974 -409.78313 0 1223307 -409.78313 -409.78313 0.0014444402 0.0061586886 0.011794715 -0.013620083 -409.78313 0 Loop time of 0.342704 on 1 procs for 319 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.783108605 -409.783126625 -409.783126625 Force two-norm initial, final = 0.0393878 4.44019e-05 Force max component initial, final = 0.0323198 1.16747e-05 Final line search alpha, max atom move = 1 1.16747e-05 Iterations, force evaluations = 319 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29626 | 0.29626 | 0.29626 | 0.0 | 86.45 Neigh | 0.0059073 | 0.0059073 | 0.0059073 | 0.0 | 1.72 Comm | 0.0094745 | 0.0094745 | 0.0094745 | 0.0 | 2.76 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.03 Modify | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.10 Other | | 0.03064 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1223307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223307 -409.79875 -409.79875 -82.383233 -23.465319 -18.56827 -205.11611 -409.79875 0 1223400 -409.79894 -409.79894 2.8369983 3.7867905 2.5921603 2.132044 -409.79894 0 1223500 -409.79894 -409.79894 1.6025122 1.7215421 1.1193235 1.9666711 -409.79894 0 1223600 -409.79894 -409.79894 -0.39438598 0.12102251 -0.66434867 -0.63983178 -409.79894 0 1223700 -409.79894 -409.79894 0.11970644 0.16588369 0.069945606 0.12329001 -409.79894 0 1223800 -409.79894 -409.79894 0.014005389 0.030067399 -0.005301357 0.017250124 -409.79894 0 1223900 -409.79894 -409.79894 0.00016957168 0.00020850663 8.3075218e-05 0.00021713318 -409.79894 0 1224000 -409.79894 -409.79894 9.4564216e-05 0.00010613194 6.7802104e-05 0.0001097586 -409.79894 0 1224100 -409.79894 -409.79894 6.2426301e-09 1.9406082e-08 -1.6029793e-09 9.2478748e-10 -409.79894 0 1224140 -409.79894 -409.79894 1.3725516e-08 2.1436907e-08 8.3563957e-09 1.1383246e-08 -409.79894 0 Loop time of 0.871575 on 1 procs for 833 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.798746233 -409.798941926 -409.798941926 Force two-norm initial, final = 0.18566 2.2673e-11 Force max component initial, final = 0.175817 1.83736e-11 Final line search alpha, max atom move = 1 1.83736e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75639 | 0.75639 | 0.75639 | 0.0 | 86.78 Neigh | 0.01272 | 0.01272 | 0.01272 | 0.0 | 1.46 Comm | 0.024189 | 0.024189 | 0.024189 | 0.0 | 2.78 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.0008564 | 0.0008564 | 0.0008564 | 0.0 | 0.10 Other | | 0.07723 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 26 Dangerous builds = 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 : 1224140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224140 -409.82709 -409.82709 -94.093631 88.56922 -31.329663 -339.52045 -409.82709 0 1224200 -409.82761 -409.82761 3.316063 3.830771 7.884133 -1.7667151 -409.82761 0 1224300 -409.82762 -409.82762 -0.05984988 0.31631459 0.69715567 -1.1930199 -409.82762 0 1224400 -409.82762 -409.82762 0.24092138 0.030615673 0.11681546 0.575333 -409.82762 0 1224500 -409.82762 -409.82762 -0.00092383838 0.0022898048 -0.0038840024 -0.0011773175 -409.82762 0 1224600 -409.82762 -409.82762 -1.7015655e-06 8.3573151e-06 3.50258e-06 -1.6964591e-05 -409.82762 0 1224700 -409.82762 -409.82762 2.0706099e-08 2.2423603e-08 9.4932266e-09 3.0201467e-08 -409.82762 0 1224743 -409.82762 -409.82762 2.3590717e-09 1.250748e-09 5.0750362e-09 7.5143093e-10 -409.82762 0 Loop time of 0.641434 on 1 procs for 603 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.82708871 -409.827621429 -409.827621429 Force two-norm initial, final = 0.31466 4.70139e-12 Force max component initial, final = 0.291 4.34942e-12 Final line search alpha, max atom move = 1 4.34942e-12 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5468 | 0.5468 | 0.5468 | 0.0 | 85.25 Neigh | 0.019769 | 0.019769 | 0.019769 | 0.0 | 3.08 Comm | 0.018219 | 0.018219 | 0.018219 | 0.0 | 2.84 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.00060534 | 0.00060534 | 0.00060534 | 0.0 | 0.09 Other | | 0.05592 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 38 Dangerous builds = 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 : 1224743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224743 -409.86713 -409.86713 -132.25845 128.70135 -43.23773 -482.23897 -409.86713 0 1224800 -409.86819 -409.86819 12.622651 8.1075598 41.296557 -11.536164 -409.86819 0 1224900 -409.86822 -409.86822 -0.86030289 -0.83164762 0.015497189 -1.7647582 -409.86822 0 1225000 -409.86822 -409.86822 -0.80858476 -0.87185499 -1.5465638 -0.0073354865 -409.86822 0 1225100 -409.86822 -409.86822 -0.19191677 0.0048374034 0.057831604 -0.63841933 -409.86822 0 1225200 -409.86822 -409.86822 -0.28469415 -0.37036133 -0.29621906 -0.18750206 -409.86822 0 1225300 -409.86822 -409.86822 -0.00029457275 0.0047578855 -0.0036756204 -0.0019659833 -409.86822 0 1225400 -409.86822 -409.86822 -1.695208e-05 -3.4125994e-05 0.00010331504 -0.00012004529 -409.86822 0 1225410 -409.86822 -409.86822 -8.066277e-06 1.4915687e-05 -6.3883644e-05 2.4769127e-05 -409.86822 0 Loop time of 0.727163 on 1 procs for 667 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 = -409.867131125 -409.868216701 -409.868216701 Force two-norm initial, final = 0.447345 1.27605e-07 Force max component initial, final = 0.413282 5.47425e-08 Final line search alpha, max atom move = 1 5.47425e-08 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62222 | 0.62222 | 0.62222 | 0.0 | 85.57 Neigh | 0.018871 | 0.018871 | 0.018871 | 0.0 | 2.60 Comm | 0.020558 | 0.020558 | 0.020558 | 0.0 | 2.83 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.02 Modify | 0.00069642 | 0.00069642 | 0.00069642 | 0.0 | 0.10 Other | | 0.06466 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1225410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225410 -409.91814 -409.91814 -164.01753 167.62942 -53.60386 -606.07814 -409.91814 0 1225500 -409.91987 -409.91987 8.433727 14.813778 9.8377614 0.64964136 -409.91987 0 1225600 -409.91987 -409.91987 -1.7148532 -3.096625 -0.50904743 -1.5388873 -409.91987 0 1225700 -409.91988 -409.91988 0.81270283 2.4195693 0.92625878 -0.90771955 -409.91988 0 1225800 -409.91988 -409.91988 0.069946734 0.7383036 -0.75760355 0.22914015 -409.91988 0 1225900 -409.91988 -409.91988 0.019845055 0.02051374 0.015690849 0.023330576 -409.91988 0 1226000 -409.91988 -409.91988 0.0012301941 0.0011554517 0.00094334415 0.0015917865 -409.91988 0 1226100 -409.91988 -409.91988 5.0221563e-06 -1.0293452e-06 -2.7876107e-06 1.8883425e-05 -409.91988 0 1226200 -409.91988 -409.91988 2.8391215e-09 5.2455018e-09 4.0039157e-09 -7.3205286e-10 -409.91988 0 1226252 -409.91988 -409.91988 -4.6166153e-10 3.5394039e-09 3.380706e-09 -8.3050945e-09 -409.91988 0 Loop time of 0.915534 on 1 procs for 842 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 = -409.91813926 -409.91987582 -409.91987582 Force two-norm initial, final = 0.563537 8.89539e-12 Force max component initial, final = 0.51934 7.11722e-12 Final line search alpha, max atom move = 1 7.11722e-12 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77686 | 0.77686 | 0.77686 | 0.0 | 84.85 Neigh | 0.032235 | 0.032235 | 0.032235 | 0.0 | 3.52 Comm | 0.026007 | 0.026007 | 0.026007 | 0.0 | 2.84 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.00091434 | 0.00091434 | 0.00091434 | 0.0 | 0.10 Other | | 0.07932 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 1226252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226252 -409.979 -409.979 -214.42363 153.1044 -72.106724 -724.26857 -409.979 0 1226300 -409.98144 -409.98144 21.84615 18.218109 33.135026 14.185315 -409.98144 0 1226400 -409.98152 -409.98152 0.8251045 0.82306985 0.77781167 0.87443198 -409.98152 0 1226500 -409.98152 -409.98152 0.031214643 -0.42927222 1.0378453 -0.51492916 -409.98152 0 1226600 -409.98152 -409.98152 -0.018837947 -0.14464178 0.24233796 -0.15421003 -409.98152 0 1226700 -409.98152 -409.98152 -0.21064464 -0.16078189 -0.31346355 -0.15768848 -409.98152 0 1226800 -409.98152 -409.98152 0.1971022 0.34512008 0.20621479 0.039971734 -409.98152 0 1226900 -409.98152 -409.98152 -0.0003588325 -0.017410768 0.0046537014 0.011680569 -409.98152 0 1227000 -409.98152 -409.98152 0.00052933213 0.0067091057 -0.0065617663 0.001440657 -409.98152 0 1227100 -409.98152 -409.98152 7.4343904e-06 -6.9209766e-05 0.00014273306 -5.1220124e-05 -409.98152 0 1227200 -409.98152 -409.98152 2.8819063e-07 1.9280312e-06 1.5862335e-06 -2.6496928e-06 -409.98152 0 1227300 -409.98152 -409.98152 2.0693822e-09 3.3847524e-08 -1.7116684e-08 -1.0522693e-08 -409.98152 0 1227400 -409.98152 -409.98152 -1.4984163e-09 -1.0677642e-09 -1.8943672e-10 -3.2380478e-09 -409.98152 0 1227445 -409.98152 -409.98152 2.5878836e-09 2.546427e-09 1.6784565e-09 3.5387673e-09 -409.98152 0 Loop time of 1.24787 on 1 procs for 1193 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.979003061 -409.981521607 -409.981521607 Force two-norm initial, final = 0.665346 4.56465e-12 Force max component initial, final = 0.620508 3.03212e-12 Final line search alpha, max atom move = 1 3.03212e-12 Iterations, force evaluations = 1193 2386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0768 | 1.0768 | 1.0768 | 0.0 | 86.29 Neigh | 0.025712 | 0.025712 | 0.025712 | 0.0 | 2.06 Comm | 0.03462 | 0.03462 | 0.03462 | 0.0 | 2.77 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.02 Modify | 0.0012646 | 0.0012646 | 0.0012646 | 0.0 | 0.10 Other | | 0.1093 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1227445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227445 -410.04916 -410.04916 -289.07616 131.8134 -81.82593 -917.21596 -410.04916 0 1227500 -410.05262 -410.05262 11.964252 7.1575313 -9.0822136 37.817438 -410.05262 0 1227600 -410.05282 -410.05282 -0.26938702 -1.682865 -0.72214477 1.5968487 -410.05282 0 1227700 -410.05282 -410.05282 0.037864148 -0.21161226 -0.62193527 0.94713997 -410.05282 0 1227800 -410.05282 -410.05282 0.0031161468 -0.011940704 -0.019970211 0.041259355 -410.05282 0 1227900 -410.05282 -410.05282 0.070504267 0.26625053 -0.0027597722 -0.051977961 -410.05282 0 1227984 -410.05282 -410.05282 0.019441084 0.042272347 0.0048377006 0.011213204 -410.05282 0 Loop time of 0.618091 on 1 procs for 539 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.049164405 -410.05282311 -410.05282311 Force two-norm initial, final = 0.827569 4.22616e-05 Force max component initial, final = 0.785644 3.61924e-05 Final line search alpha, max atom move = 1 3.61924e-05 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51188 | 0.51188 | 0.51188 | 0.0 | 82.82 Neigh | 0.033378 | 0.033378 | 0.033378 | 0.0 | 5.40 Comm | 0.018312 | 0.018312 | 0.018312 | 0.0 | 2.96 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.01 Modify | 0.00055313 | 0.00055313 | 0.00055313 | 0.0 | 0.09 Other | | 0.05388 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 64 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1227984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227984 -410.12646 -410.12646 -283.21061 181.65312 -69.148306 -962.13665 -410.12646 0 1228000 -410.12993 -410.12993 1.7474884 -70.531828 -248.81421 324.5885 -410.12993 0 1228100 -410.13051 -410.13051 -18.530374 -44.518586 -39.48999 28.417453 -410.13051 0 1228200 -410.13052 -410.13052 1.8324354 1.7826941 2.3506374 1.3639749 -410.13052 0 1228300 -410.13052 -410.13052 -1.0048926 -0.855603 -1.7980509 -0.36102379 -410.13052 0 1228400 -410.13052 -410.13052 -0.3473659 -0.53080781 -0.48980245 -0.02148743 -410.13052 0 1228500 -410.13052 -410.13052 0.021359625 -0.21696406 0.1235255 0.15751744 -410.13052 0 1228600 -410.13052 -410.13052 0.026853825 0.039889321 0.02309154 0.017580614 -410.13052 0 1228700 -410.13052 -410.13052 -2.1552751e-05 0.00017399882 -0.00028682723 4.8170159e-05 -410.13052 0 1228800 -410.13052 -410.13052 1.4801908e-07 -2.3314396e-06 2.787419e-06 -1.1922233e-08 -410.13052 0 1228900 -410.13052 -410.13052 -4.6302072e-09 -8.4492025e-09 -2.1144703e-09 -3.3269486e-09 -410.13052 0 1229000 -410.13052 -410.13052 -8.8837306e-10 4.7683778e-10 -1.3666941e-09 -1.7752628e-09 -410.13052 0 1229095 -410.13052 -410.13052 2.61064e-09 2.8949778e-09 2.3140921e-09 2.6228499e-09 -410.13052 0 Loop time of 1.21024 on 1 procs for 1111 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.12646123 -410.13052139 -410.13052139 Force two-norm initial, final = 0.872835 4.01423e-12 Force max component initial, final = 0.823896 2.47781e-12 Final line search alpha, max atom move = 1 2.47781e-12 Iterations, force evaluations = 1111 2222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0211 | 1.0211 | 1.0211 | 0.0 | 84.37 Neigh | 0.047759 | 0.047759 | 0.047759 | 0.0 | 3.95 Comm | 0.035102 | 0.035102 | 0.035102 | 0.0 | 2.90 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.02 Modify | 0.0011284 | 0.0011284 | 0.0011284 | 0.0 | 0.09 Other | | 0.1049 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 94 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1229095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229095 -410.20605 -410.20605 -201.31699 246.14723 -14.254362 -835.84382 -410.20605 0 1229100 -410.20845 -410.20845 158.3488 260.39086 535.7692 -321.11366 -410.20845 0 1229200 -410.20954 -410.20954 -2.6425145 -26.735101 13.74199 5.0655674 -410.20954 0 1229300 -410.20958 -410.20958 -0.78672469 -4.0942601 1.7578111 -0.02372516 -410.20958 0 1229400 -410.20958 -410.20958 -0.46924532 -0.55512167 -0.43386376 -0.41875052 -410.20958 0 1229500 -410.20958 -410.20958 0.0024934383 0.0029216836 -0.004340682 0.0088993132 -410.20958 0 1229600 -410.20958 -410.20958 0.0007010793 0.00079209067 0.00066341569 0.00064773153 -410.20958 0 1229601 -410.20958 -410.20958 -0.0010086578 -0.00079320726 -0.0010593042 -0.0011734619 -410.20958 0 Loop time of 0.553099 on 1 procs for 506 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.206049039 -410.209582528 -410.209582528 Force two-norm initial, final = 0.779006 1.95536e-06 Force max component initial, final = 0.715559 1.0048e-06 Final line search alpha, max atom move = 1 1.0048e-06 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45873 | 0.45873 | 0.45873 | 0.0 | 82.94 Neigh | 0.031068 | 0.031068 | 0.031068 | 0.0 | 5.62 Comm | 0.016339 | 0.016339 | 0.016339 | 0.0 | 2.95 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00049877 | 0.00049877 | 0.00049877 | 0.0 | 0.09 Other | | 0.04635 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 64 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1229601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229601 -410.28106 -410.28106 -202.00226 201.0859 -24.231097 -782.86158 -410.28106 0 1229700 -410.28416 -410.28416 4.6383704 7.0016009 7.6396145 -0.72610425 -410.28416 0 1229800 -410.28418 -410.28418 0.082378092 1.1739349 -2.2022222 1.2754215 -410.28418 0 1229900 -410.28418 -410.28418 0.002225482 -0.11824082 0.006899869 0.1180174 -410.28418 0 1230000 -410.28418 -410.28418 0.0003560738 0.00019153823 0.00018727033 0.00068941284 -410.28418 0 1230100 -410.28418 -410.28418 3.1371263e-07 3.8471238e-07 -8.004609e-08 6.3647159e-07 -410.28418 0 1230200 -410.28418 -410.28418 7.2706774e-09 1.0253809e-08 1.420131e-09 1.0138093e-08 -410.28418 0 1230300 -410.28418 -410.28418 1.9239683e-08 1.4257147e-08 3.5652462e-08 7.8094392e-09 -410.28418 0 1230303 -410.28418 -410.28418 -4.7945963e-09 -7.1979606e-09 -3.5192659e-09 -3.6665624e-09 -410.28418 0 Loop time of 0.782622 on 1 procs for 702 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.281060201 -410.284183568 -410.284183568 Force two-norm initial, final = 0.72403 9.96252e-12 Force max component initial, final = 0.670064 6.1582e-12 Final line search alpha, max atom move = 1 6.1582e-12 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65273 | 0.65273 | 0.65273 | 0.0 | 83.40 Neigh | 0.039115 | 0.039115 | 0.039115 | 0.0 | 5.00 Comm | 0.022819 | 0.022819 | 0.022819 | 0.0 | 2.92 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00079226 | 0.00079226 | 0.00079226 | 0.0 | 0.10 Other | | 0.067 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 88 Dangerous builds = 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 : 1230303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230303 -410.34494 -410.34494 -149.01686 161.8435 -26.984742 -581.90935 -410.34494 0 1230400 -410.34704 -410.34704 10.044303 7.8784138 5.6151534 16.639342 -410.34704 0 1230500 -410.34707 -410.34707 -5.6919191 -10.485315 -4.2684651 -2.3219774 -410.34707 0 1230600 -410.34707 -410.34707 0.41963493 0.10808553 0.042255009 1.1085642 -410.34707 0 1230700 -410.34707 -410.34707 -0.11627764 -0.016198154 0.24569695 -0.57833172 -410.34707 0 1230800 -410.34707 -410.34707 -0.0019270623 -0.015186327 -0.0048849285 0.014290068 -410.34707 0 1230815 -410.34707 -410.34707 -0.0088929814 0.0079398796 -0.005333841 -0.029284983 -410.34707 0 Loop time of 0.577717 on 1 procs for 512 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.344944245 -410.347073642 -410.347073642 Force two-norm initial, final = 0.547465 2.714e-05 Force max component initial, final = 0.497974 2.50651e-05 Final line search alpha, max atom move = 1 2.50651e-05 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46597 | 0.46597 | 0.46597 | 0.0 | 80.66 Neigh | 0.046008 | 0.046008 | 0.046008 | 0.0 | 7.96 Comm | 0.017644 | 0.017644 | 0.017644 | 0.0 | 3.05 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00053692 | 0.00053692 | 0.00053692 | 0.0 | 0.09 Other | | 0.04746 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 96 Dangerous builds = 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 : 1230815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230815 -410.39129 -410.39129 -87.68834 102.78836 10.902058 -376.75544 -410.39129 0 1230900 -410.39233 -410.39233 2.3959144 3.3143154 2.4053916 1.4680362 -410.39233 0 1231000 -410.39235 -410.39235 -3.2987924 -0.547806 -6.7845962 -2.5639749 -410.39235 0 1231100 -410.39235 -410.39235 -0.029295483 -0.10544772 -0.5417628 0.55932407 -410.39235 0 1231200 -410.39235 -410.39235 0.012881754 0.031861366 -0.023562878 0.030346774 -410.39235 0 1231249 -410.39235 -410.39235 -0.0028053551 0.0080842071 0.0080875604 -0.024587833 -410.39235 0 Loop time of 0.484251 on 1 procs for 434 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.391290258 -410.392347343 -410.392347343 Force two-norm initial, final = 0.357042 2.33092e-05 Force max component initial, final = 0.322362 2.10406e-05 Final line search alpha, max atom move = 1 2.10406e-05 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39827 | 0.39827 | 0.39827 | 0.0 | 82.24 Neigh | 0.028895 | 0.028895 | 0.028895 | 0.0 | 5.97 Comm | 0.01453 | 0.01453 | 0.01453 | 0.0 | 3.00 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00042605 | 0.00042605 | 0.00042605 | 0.0 | 0.09 Other | | 0.04204 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 1231249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231249 -410.41489 -410.41489 -21.48317 25.91176 49.907938 -140.26921 -410.41489 0 1231300 -410.41509 -410.41509 -1.196754 -0.68622559 -1.5676085 -1.336428 -410.41509 0 1231400 -410.41509 -410.41509 -0.04731044 0.13104054 0.12046688 -0.39343874 -410.41509 0 1231500 -410.41509 -410.41509 0.071109179 -0.03066153 0.12918368 0.11480539 -410.41509 0 1231600 -410.41509 -410.41509 0.0034337165 0.0038476924 0.0045416754 0.0019117818 -410.41509 0 1231700 -410.41509 -410.41509 -4.5602808e-07 -4.2560528e-07 -4.5199651e-07 -4.9048244e-07 -410.41509 0 1231800 -410.41509 -410.41509 6.376943e-09 3.455822e-09 8.1023219e-09 7.5726852e-09 -410.41509 0 1231813 -410.41509 -410.41509 -1.4371401e-08 -2.3474991e-08 -2.0545788e-08 9.0657639e-10 -410.41509 0 Loop time of 0.597373 on 1 procs for 564 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.414893132 -410.415089979 -410.415089979 Force two-norm initial, final = 0.142907 2.85119e-11 Force max component initial, final = 0.120007 2.00829e-11 Final line search alpha, max atom move = 1 2.00829e-11 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51914 | 0.51914 | 0.51914 | 0.0 | 86.90 Neigh | 0.0084381 | 0.0084381 | 0.0084381 | 0.0 | 1.41 Comm | 0.016439 | 0.016439 | 0.016439 | 0.0 | 2.75 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.02 Modify | 0.00063562 | 0.00063562 | 0.00063562 | 0.0 | 0.11 Other | | 0.0526 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 1231813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231813 -410.41306 -410.41306 -17.022001 -123.59565 58.476887 14.052755 -410.41306 0 1231900 -410.41309 -410.41309 1.6248399 -0.69974849 0.32716628 5.2471018 -410.41309 0 1232000 -410.41309 -410.41309 0.70897185 1.0859557 -0.096712325 1.1376722 -410.41309 0 1232100 -410.41309 -410.41309 0.68874296 0.71823699 0.28623205 1.0617599 -410.41309 0 1232200 -410.41309 -410.41309 0.026557203 0.13146871 0.15424979 -0.20604689 -410.41309 0 1232300 -410.41309 -410.41309 -0.0012284851 -0.00096613835 -0.10210282 0.099383501 -410.41309 0 1232400 -410.41309 -410.41309 0.0076408789 0.0098732769 0.0088103927 0.0042389671 -410.41309 0 1232500 -410.41309 -410.41309 1.563731e-05 -0.00032115048 0.000499611 -0.00013154859 -410.41309 0 1232600 -410.41309 -410.41309 2.293636e-07 2.9833146e-07 1.4783086e-07 2.4192849e-07 -410.41309 0 1232674 -410.41309 -410.41309 1.8799002e-08 3.8101635e-08 1.2149478e-08 6.1458926e-09 -410.41309 0 Loop time of 0.898824 on 1 procs for 861 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 = -410.413060226 -410.413090134 -410.413090134 Force two-norm initial, final = 0.119024 3.48926e-11 Force max component initial, final = 0.10574 3.25997e-11 Final line search alpha, max atom move = 1 3.25997e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78938 | 0.78938 | 0.78938 | 0.0 | 87.82 Neigh | 0.0030997 | 0.0030997 | 0.0030997 | 0.0 | 0.34 Comm | 0.024272 | 0.024272 | 0.024272 | 0.0 | 2.70 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00087476 | 0.00087476 | 0.00087476 | 0.0 | 0.10 Other | | 0.08104 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1232674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232674 -410.38823 -410.38823 -9.5791179 -212.36822 37.635984 145.99488 -410.38823 0 1232700 -410.38846 -410.38846 -2.2541936 0.085417625 -11.659298 4.8112999 -410.38846 0 1232800 -410.38847 -410.38847 1.195684 1.0690014 1.2428287 1.2752219 -410.38847 0 1232900 -410.38847 -410.38847 0.5700261 0.45345426 -0.13275052 1.3893746 -410.38847 0 1233000 -410.38847 -410.38847 0.56254086 1.1773619 0.47577695 0.034483749 -410.38847 0 1233100 -410.38847 -410.38847 0.23103604 0.25575645 0.23081761 0.20653404 -410.38847 0 1233200 -410.38847 -410.38847 0.19861129 0.30402079 0.13017245 0.16164062 -410.38847 0 1233300 -410.38847 -410.38847 0.041287863 0.039190204 0.082363496 0.0023098885 -410.38847 0 1233400 -410.38847 -410.38847 1.1451117e-05 0.032637125 -0.0033542798 -0.029248492 -410.38847 0 1233500 -410.38847 -410.38847 -2.8301915e-07 -5.2932868e-07 1.1729236e-07 -4.3702112e-07 -410.38847 0 1233523 -410.38847 -410.38847 -4.4096736e-06 -2.7532559e-06 -6.6172795e-06 -3.8584854e-06 -410.38847 0 Loop time of 0.883287 on 1 procs for 849 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 = -410.388230201 -410.388468452 -410.388468452 Force two-norm initial, final = 0.232316 7.11636e-09 Force max component initial, final = 0.181685 5.66078e-09 Final line search alpha, max atom move = 1 5.66078e-09 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77244 | 0.77244 | 0.77244 | 0.0 | 87.45 Neigh | 0.0063548 | 0.0063548 | 0.0063548 | 0.0 | 0.72 Comm | 0.024269 | 0.024269 | 0.024269 | 0.0 | 2.75 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.02 Modify | 0.00088382 | 0.00088382 | 0.00088382 | 0.0 | 0.10 Other | | 0.07915 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 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 : 1233523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233523 -410.34393 -410.34393 59.054093 -246.58458 39.582347 384.16452 -410.34393 0 1233600 -410.34495 -410.34495 9.4627696 6.4688992 3.7018637 18.217546 -410.34495 0 1233700 -410.34496 -410.34496 2.2951001 2.1283026 6.0538927 -1.2968949 -410.34496 0 1233800 -410.34496 -410.34496 0.19793291 0.22676145 -0.41255327 0.77959054 -410.34496 0 1233900 -410.34496 -410.34496 -0.25306432 0.22347669 -1.492338 0.50966833 -410.34496 0 1234000 -410.34496 -410.34496 -0.053995947 -0.11297179 0.065713927 -0.11472998 -410.34496 0 1234100 -410.34496 -410.34496 -0.010030341 -0.013583774 -0.011014648 -0.0054926018 -410.34496 0 1234200 -410.34496 -410.34496 -0.0012815871 -0.0006430568 -0.0031451326 -5.6571884e-05 -410.34496 0 1234300 -410.34496 -410.34496 -0.00012277732 -0.0011756063 -0.00043204282 0.0012393172 -410.34496 0 1234400 -410.34496 -410.34496 7.0822395e-06 9.5625269e-06 4.1965352e-06 7.4876563e-06 -410.34496 0 1234500 -410.34496 -410.34496 -2.8293948e-08 -2.2905195e-08 -1.7010683e-08 -4.4965966e-08 -410.34496 0 1234552 -410.34496 -410.34496 3.659981e-09 -3.2216965e-09 1.5274005e-09 1.2674239e-08 -410.34496 0 Loop time of 1.0742 on 1 procs for 1029 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.343926303 -410.344960516 -410.344960516 Force two-norm initial, final = 0.412516 1.14654e-11 Force max component initial, final = 0.328661 1.08415e-11 Final line search alpha, max atom move = 1 1.08415e-11 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93436 | 0.93436 | 0.93436 | 0.0 | 86.98 Neigh | 0.013772 | 0.013772 | 0.013772 | 0.0 | 1.28 Comm | 0.029491 | 0.029491 | 0.029491 | 0.0 | 2.75 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.02 Modify | 0.0010605 | 0.0010605 | 0.0010605 | 0.0 | 0.10 Other | | 0.09532 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 28 Dangerous builds = 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 : 1234552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234552 -410.28685 -410.28685 132.55421 -277.98382 102.15974 573.48671 -410.28685 0 1234600 -410.2886 -410.2886 -2.4238188 -4.3428328 -7.0183941 4.0897705 -410.2886 0 1234700 -410.28864 -410.28864 1.3463989 1.7359349 1.5127543 0.79050743 -410.28864 0 1234800 -410.28864 -410.28864 1.1079084 1.2172388 0.96448246 1.1420039 -410.28864 0 1234900 -410.28864 -410.28864 0.9048146 0.56039614 1.2551661 0.89888151 -410.28864 0 1235000 -410.28864 -410.28864 0.5054945 0.66473118 0.247187 0.60456531 -410.28864 0 1235100 -410.28864 -410.28864 -0.031076794 -0.018682429 -0.062493795 -0.012054159 -410.28864 0 1235200 -410.28864 -410.28864 3.6615342e-05 -0.00014438414 0.00063076764 -0.00037653748 -410.28864 0 1235300 -410.28864 -410.28864 -3.3405702e-05 -3.4491274e-05 -3.6123569e-05 -2.9602263e-05 -410.28864 0 1235400 -410.28864 -410.28864 2.8711943e-09 1.1679615e-08 -7.4241516e-10 -2.3236169e-09 -410.28864 0 1235424 -410.28864 -410.28864 1.2239281e-08 -1.3188738e-08 2.8336053e-08 2.1570529e-08 -410.28864 0 Loop time of 0.922736 on 1 procs for 872 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 = -410.286848579 -410.288638393 -410.288638393 Force two-norm initial, final = 0.578439 3.28242e-11 Force max component initial, final = 0.490669 2.42446e-11 Final line search alpha, max atom move = 1 2.42446e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80108 | 0.80108 | 0.80108 | 0.0 | 86.82 Neigh | 0.013614 | 0.013614 | 0.013614 | 0.0 | 1.48 Comm | 0.025536 | 0.025536 | 0.025536 | 0.0 | 2.77 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.02 Modify | 0.0009191 | 0.0009191 | 0.0009191 | 0.0 | 0.10 Other | | 0.0814 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1235424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235424 -410.22319 -410.22319 201.59419 -283.00714 162.82004 724.96966 -410.22319 0 1235500 -410.22563 -410.22563 10.864915 -0.78573199 4.7543897 28.626088 -410.22563 0 1235600 -410.22568 -410.22568 0.51719058 -0.22816071 0.93691279 0.84281967 -410.22568 0 1235700 -410.22568 -410.22568 1.4025602 1.6735068 2.9465852 -0.41241149 -410.22568 0 1235800 -410.22568 -410.22568 0.018648574 0.026511058 -0.49482701 0.52426168 -410.22568 0 1235900 -410.22568 -410.22568 -0.015769078 0.0263286 -0.044030788 -0.029605046 -410.22568 0 1235909 -410.22568 -410.22568 0.00016347956 0.00049935813 0.00084076227 -0.00084968171 -410.22568 0 Loop time of 0.542738 on 1 procs for 485 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.223191032 -410.225675418 -410.225675418 Force two-norm initial, final = 0.709076 4.36337e-06 Force max component initial, final = 0.620345 7.4732e-07 Final line search alpha, max atom move = 1 7.4732e-07 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44788 | 0.44788 | 0.44788 | 0.0 | 82.52 Neigh | 0.032063 | 0.032063 | 0.032063 | 0.0 | 5.91 Comm | 0.016064 | 0.016064 | 0.016064 | 0.0 | 2.96 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00048852 | 0.00048852 | 0.00048852 | 0.0 | 0.09 Other | | 0.04617 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 68 Dangerous builds = 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 : 1235909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235909 -410.15936 -410.15936 206.26833 -273.73479 155.42165 737.11815 -410.15936 0 1236000 -410.16187 -410.16187 -1.5383699 -0.082059653 -3.3314889 -1.2015612 -410.16187 0 1236100 -410.16189 -410.16189 0.092657375 0.26748004 -0.38496393 0.39545601 -410.16189 0 1236200 -410.16189 -410.16189 -0.0083188602 0.002100674 -0.045212436 0.018155181 -410.16189 0 1236300 -410.16189 -410.16189 -0.00038581264 -0.00043729785 -0.00033701936 -0.00038312071 -410.16189 0 1236400 -410.16189 -410.16189 3.2507296e-08 1.8307844e-07 -9.7471327e-08 1.1914773e-08 -410.16189 0 1236485 -410.16189 -410.16189 -3.8427997e-09 -3.9013892e-09 -2.5173833e-09 -5.1096268e-09 -410.16189 0 Loop time of 0.625678 on 1 procs for 576 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.159356581 -410.161891551 -410.161891551 Force two-norm initial, final = 0.714938 7.07239e-12 Force max component initial, final = 0.630846 4.37229e-12 Final line search alpha, max atom move = 1 4.37229e-12 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52551 | 0.52551 | 0.52551 | 0.0 | 83.99 Neigh | 0.027016 | 0.027016 | 0.027016 | 0.0 | 4.32 Comm | 0.018447 | 0.018447 | 0.018447 | 0.0 | 2.95 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00058866 | 0.00058866 | 0.00058866 | 0.0 | 0.09 Other | | 0.05401 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 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 : 1236485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236485 -410.09976 -410.09976 192.63272 -250.30102 134.72026 693.47893 -410.09976 0 1236500 -410.10165 -410.10165 70.414915 -128.35879 239.13699 100.46654 -410.10165 0 1236600 -410.10196 -410.10196 1.852681 2.3793645 2.3410822 0.83759622 -410.10196 0 1236700 -410.10196 -410.10196 0.46532363 0.12369841 0.8396318 0.43264069 -410.10196 0 1236800 -410.10196 -410.10196 -0.038074758 0.054800386 0.0070025637 -0.17602722 -410.10196 0 1236900 -410.10196 -410.10196 0.024370093 0.022279054 0.018860656 0.031970568 -410.10196 0 1237000 -410.10196 -410.10196 -0.00021409139 -0.00043683939 6.3182073e-06 -0.000211753 -410.10196 0 1237100 -410.10196 -410.10196 -6.5558999e-06 -7.7079188e-06 -6.4388427e-06 -5.5209382e-06 -410.10196 0 1237200 -410.10196 -410.10196 -1.562739e-07 -9.6990077e-08 -2.0224869e-07 -1.6958294e-07 -410.10196 0 1237222 -410.10196 -410.10196 -2.9956565e-08 -1.2903469e-07 5.5260949e-08 -1.6095956e-08 -410.10196 0 Loop time of 0.795313 on 1 procs for 737 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 = -410.099756433 -410.101962232 -410.101962232 Force two-norm initial, final = 0.668383 1.22821e-10 Force max component initial, final = 0.593605 1.10493e-10 Final line search alpha, max atom move = 1 1.10493e-10 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67593 | 0.67593 | 0.67593 | 0.0 | 84.99 Neigh | 0.024364 | 0.024364 | 0.024364 | 0.0 | 3.06 Comm | 0.023194 | 0.023194 | 0.023194 | 0.0 | 2.92 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.03 Modify | 0.0007906 | 0.0007906 | 0.0007906 | 0.0 | 0.10 Other | | 0.07082 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 49 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 : 1237222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237222 -410.04849 -410.04849 214.58257 -122.99289 131.45054 635.29007 -410.04849 0 1237300 -410.05029 -410.05029 -12.178503 -35.728426 6.897915 -7.7049974 -410.05029 0 1237400 -410.05032 -410.05032 -0.36675742 0.13156862 -0.74197747 -0.48986339 -410.05032 0 1237500 -410.05032 -410.05032 -0.42685604 -0.43814207 -0.095013162 -0.7474129 -410.05032 0 1237600 -410.05032 -410.05032 0.044519801 -0.17443822 -0.44232839 0.75032601 -410.05032 0 1237700 -410.05032 -410.05032 0.015443557 0.018768361 0.018531391 0.0090309177 -410.05032 0 1237800 -410.05032 -410.05032 -0.00062732614 0.013558881 -0.0049635944 -0.010477265 -410.05032 0 1237894 -410.05032 -410.05032 -0.00044696906 -0.00048316227 -0.00048916175 -0.00036858317 -410.05032 0 Loop time of 0.768236 on 1 procs for 672 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.048494136 -410.050317069 -410.050317069 Force two-norm initial, final = 0.590379 8.58978e-07 Force max component initial, final = 0.54389 4.18847e-07 Final line search alpha, max atom move = 1 4.18847e-07 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65205 | 0.65205 | 0.65205 | 0.0 | 84.88 Neigh | 0.022238 | 0.022238 | 0.022238 | 0.0 | 2.89 Comm | 0.022458 | 0.022458 | 0.022458 | 0.0 | 2.92 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.02 Modify | 0.00078678 | 0.00078678 | 0.00078678 | 0.0 | 0.10 Other | | 0.07058 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 44 Dangerous builds = 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 : 1237894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237894 -410.00774 -410.00774 134.84741 -173.41122 88.230946 489.72251 -410.00774 0 1237900 -410.0085 -410.0085 23.528652 95.07063 30.375905 -54.860579 -410.0085 0 1238000 -410.00883 -410.00883 -0.59275162 -0.7693937 -0.30836646 -0.70049469 -410.00883 0 1238100 -410.00883 -410.00883 0.48014113 -0.22105631 -0.19703996 1.8585197 -410.00883 0 1238200 -410.00883 -410.00883 0.0059870188 0.13655636 -0.070941147 -0.047654157 -410.00883 0 1238300 -410.00883 -410.00883 -0.03184403 -0.03387054 -0.027285856 -0.034375693 -410.00883 0 1238327 -410.00883 -410.00883 -0.0019744512 -0.0022554152 -0.026153812 0.022485874 -410.00883 0 Loop time of 0.471574 on 1 procs for 433 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 = -410.007744597 -410.008830014 -410.008830014 Force two-norm initial, final = 0.469563 3.20164e-05 Force max component initial, final = 0.419345 2.23972e-05 Final line search alpha, max atom move = 1 2.23972e-05 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39749 | 0.39749 | 0.39749 | 0.0 | 84.29 Neigh | 0.018066 | 0.018066 | 0.018066 | 0.0 | 3.83 Comm | 0.013781 | 0.013781 | 0.013781 | 0.0 | 2.92 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.10 Other | | 0.04166 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1238327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238327 -409.97767 -409.97767 98.889265 -120.69941 62.365702 355.0015 -409.97767 0 1238400 -409.97823 -409.97823 1.5873921 2.4337722 1.58238 0.74602419 -409.97823 0 1238500 -409.97823 -409.97823 -0.11099007 -0.036458726 -0.29121233 -0.005299149 -409.97823 0 1238600 -409.97824 -409.97824 -0.10384739 -0.2366757 -0.12261281 0.047746338 -409.97824 0 1238700 -409.97824 -409.97824 0.022503784 -0.22799749 0.020183741 0.2753251 -409.97824 0 1238800 -409.97824 -409.97824 0.0020636075 -0.0077058884 0.014814328 -0.00091761692 -409.97824 0 1238840 -409.97824 -409.97824 0.0014387679 -0.016217416 0.013327217 0.0072065022 -409.97824 0 Loop time of 0.556328 on 1 procs for 513 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.977666808 -409.978235159 -409.978235159 Force two-norm initial, final = 0.338787 1.93376e-05 Force max component initial, final = 0.304024 1.38911e-05 Final line search alpha, max atom move = 1 1.38911e-05 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47053 | 0.47053 | 0.47053 | 0.0 | 84.58 Neigh | 0.019334 | 0.019334 | 0.019334 | 0.0 | 3.48 Comm | 0.016291 | 0.016291 | 0.016291 | 0.0 | 2.93 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00055647 | 0.00055647 | 0.00055647 | 0.0 | 0.10 Other | | 0.04952 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 1238840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238840 -409.95952 -409.95952 86.117581 -10.120232 39.283921 229.18905 -409.95952 0 1238900 -409.95975 -409.95975 1.4072627 4.6530502 -1.7421805 1.3109185 -409.95975 0 1239000 -409.95975 -409.95975 0.99251148 1.9896181 0.19194996 0.79596642 -409.95975 0 1239100 -409.95975 -409.95975 -0.029032387 -0.1600818 0.12363922 -0.050654585 -409.95975 0 1239200 -409.95975 -409.95975 -0.0054731765 -0.0073528702 -0.0049866401 -0.0040800191 -409.95975 0 1239300 -409.95975 -409.95975 -0.0031246287 -0.0036827588 -0.0027599663 -0.002931161 -409.95975 0 1239397 -409.95975 -409.95975 6.4434397e-06 3.8803235e-06 8.0995754e-06 7.3504201e-06 -409.95975 0 Loop time of 0.566472 on 1 procs for 557 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.959522554 -409.959754141 -409.959754141 Force two-norm initial, final = 0.208154 1.41497e-08 Force max component initial, final = 0.196296 6.93767e-09 Final line search alpha, max atom move = 1 6.93767e-09 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48706 | 0.48706 | 0.48706 | 0.0 | 85.98 Neigh | 0.013843 | 0.013843 | 0.013843 | 0.0 | 2.44 Comm | 0.015998 | 0.015998 | 0.015998 | 0.0 | 2.82 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 0.10 Other | | 0.04888 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 1239397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239397 -409.95486 -409.95486 85.298944 48.955187 29.976368 176.96528 -409.95486 0 1239400 -409.95487 -409.95487 43.545857 37.453328 41.586167 51.598076 -409.95487 0 1239500 -409.95495 -409.95495 -1.9620357 -0.044677628 -3.1701531 -2.6712762 -409.95495 0 1239600 -409.95495 -409.95495 -1.2927271 -1.8517667 -1.1039837 -0.92243096 -409.95495 0 1239700 -409.95495 -409.95495 0.0072565251 0.1321654 0.068085439 -0.17848126 -409.95495 0 1239800 -409.95495 -409.95495 0.016368509 0.012437295 0.013724366 0.022943868 -409.95495 0 1239900 -409.95495 -409.95495 3.7493252e-05 -8.4859999e-05 0.00019146861 5.871145e-06 -409.95495 0 1240000 -409.95495 -409.95495 -1.2769965e-07 -3.5674206e-07 4.1118528e-07 -4.3754217e-07 -409.95495 0 1240100 -409.95495 -409.95495 -7.4836092e-10 2.6833099e-09 2.0180439e-09 -6.9464366e-09 -409.95495 0 1240187 -409.95495 -409.95495 3.9840108e-09 2.6414307e-09 3.6657362e-09 5.6448656e-09 -409.95495 0 Loop time of 0.778801 on 1 procs for 790 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.954863602 -409.954948051 -409.954948051 Force two-norm initial, final = 0.161837 6.60598e-12 Force max component initial, final = 0.151579 4.8351e-12 Final line search alpha, max atom move = 1 4.8351e-12 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67691 | 0.67691 | 0.67691 | 0.0 | 86.92 Neigh | 0.01171 | 0.01171 | 0.01171 | 0.0 | 1.50 Comm | 0.021595 | 0.021595 | 0.021595 | 0.0 | 2.77 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.0007875 | 0.0007875 | 0.0007875 | 0.0 | 0.10 Other | | 0.06764 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 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 : 1240187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240187 -409.96326 -409.96326 -21.80923 -25.437345 -7.1077262 -32.882618 -409.96326 0 1240200 -409.96332 -409.96332 2.7248045 -11.301931 14.000005 5.4763392 -409.96332 0 1240300 -409.96334 -409.96334 -0.40804121 -4.6103839 2.658184 0.72807634 -409.96334 0 1240400 -409.96334 -409.96334 -0.030380206 -0.91290586 1.1263046 -0.30453932 -409.96334 0 1240500 -409.96334 -409.96334 -0.1096295 1.2715532 -1.0694968 -0.53094491 -409.96334 0 1240600 -409.96334 -409.96334 -1.266775 -1.6496535 -1.6263417 -0.52432986 -409.96334 0 1240689 -409.96334 -409.96334 0.00026059431 0.0047175155 -0.0066944736 0.0027587411 -409.96334 0 Loop time of 0.488738 on 1 procs for 502 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.963258266 -409.963341391 -409.963341391 Force two-norm initial, final = 0.0493573 1.03682e-05 Force max component initial, final = 0.0281675 5.7344e-06 Final line search alpha, max atom move = 1 5.7344e-06 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42483 | 0.42483 | 0.42483 | 0.0 | 86.92 Neigh | 0.0073619 | 0.0073619 | 0.0073619 | 0.0 | 1.51 Comm | 0.013681 | 0.013681 | 0.013681 | 0.0 | 2.80 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00047874 | 0.00047874 | 0.00047874 | 0.0 | 0.10 Other | | 0.04228 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1240689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240689 -409.985 -409.985 -83.264305 53.145467 -49.243957 -253.69443 -409.985 0 1240700 -409.98525 -409.98525 -34.580302 -148.10112 25.915288 18.444927 -409.98525 0 1240800 -409.98531 -409.98531 -1.6211335 1.248104 -2.3000374 -3.8114673 -409.98531 0 1240900 -409.98531 -409.98531 -2.0559221 -3.8016047 -0.94324442 -1.4229171 -409.98531 0 1241000 -409.98531 -409.98531 -0.51503445 -0.69880939 -0.8453046 -0.00098935998 -409.98531 0 1241100 -409.98531 -409.98531 -0.053621758 0.10925151 -0.2782201 0.0081033173 -409.98531 0 1241200 -409.98531 -409.98531 -0.00017322481 -0.001289194 2.4781135e-05 0.00074473846 -409.98531 0 1241300 -409.98531 -409.98531 -0.0003418586 0.00010935593 -0.00062833603 -0.00050659568 -409.98531 0 1241372 -409.98531 -409.98531 -1.3567658e-06 -2.083698e-05 2.8074839e-05 -1.1308156e-05 -409.98531 0 Loop time of 0.729862 on 1 procs for 683 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.98500394 -409.985308884 -409.985308884 Force two-norm initial, final = 0.236058 3.17063e-08 Force max component initial, final = 0.217313 2.40471e-08 Final line search alpha, max atom move = 1 2.40471e-08 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62579 | 0.62579 | 0.62579 | 0.0 | 85.74 Neigh | 0.015509 | 0.015509 | 0.015509 | 0.0 | 2.12 Comm | 0.020851 | 0.020851 | 0.020851 | 0.0 | 2.86 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.0007658 | 0.0007658 | 0.0007658 | 0.0 | 0.10 Other | | 0.0668 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 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 : 1241372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241372 -410.01793 -410.01793 -109.26833 132.4821 -75.060328 -385.22678 -410.01793 0 1241400 -410.0186 -410.0186 12.933196 -18.848657 45.529591 12.118655 -410.0186 0 1241500 -410.01863 -410.01863 -1.4184077 -1.5744519 -1.4271905 -1.2535806 -410.01863 0 1241600 -410.01864 -410.01864 -0.26021305 -0.37220154 -0.16298726 -0.24545034 -410.01864 0 1241700 -410.01864 -410.01864 -0.20450876 -0.40414579 -0.20163166 -0.0077488175 -410.01864 0 1241800 -410.01864 -410.01864 0.19885744 0.19046417 0.17638806 0.22972008 -410.01864 0 1241900 -410.01864 -410.01864 0.0046393195 0.0028277942 0.0058275247 0.0052626396 -410.01864 0 1242000 -410.01864 -410.01864 5.3148607e-06 -1.8592622e-06 -1.1460326e-06 1.8949877e-05 -410.01864 0 1242100 -410.01864 -410.01864 4.7960328e-06 4.6112263e-06 4.9227099e-06 4.8541621e-06 -410.01864 0 1242200 -410.01864 -410.01864 -1.2837694e-08 -1.9378929e-08 6.5917581e-09 -2.5725912e-08 -410.01864 0 1242293 -410.01864 -410.01864 9.7813833e-09 6.9106108e-09 9.5833601e-09 1.2850179e-08 -410.01864 0 Loop time of 1.0045 on 1 procs for 921 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.017928894 -410.018635724 -410.018635724 Force two-norm initial, final = 0.369291 1.53741e-11 Force max component initial, final = 0.329957 1.10072e-11 Final line search alpha, max atom move = 1 1.10072e-11 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85796 | 0.85796 | 0.85796 | 0.0 | 85.41 Neigh | 0.022875 | 0.022875 | 0.022875 | 0.0 | 2.28 Comm | 0.029113 | 0.029113 | 0.029113 | 0.0 | 2.90 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.02 Modify | 0.0010405 | 0.0010405 | 0.0010405 | 0.0 | 0.10 Other | | 0.09331 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1242293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242293 -410.06097 -410.06097 -143.44061 168.49046 -95.95359 -502.85871 -410.06097 0 1242300 -410.06185 -410.06185 -14.034803 -23.421115 -23.428332 4.7450365 -410.06185 0 1242400 -410.0622 -410.0622 -0.57030081 -1.2842827 -1.1149427 0.68832298 -410.0622 0 1242500 -410.0622 -410.0622 1.1952577 3.0549066 0.9965743 -0.46570772 -410.0622 0 1242600 -410.0622 -410.0622 0.0013988099 0.10973764 -0.73894969 0.63340848 -410.0622 0 1242700 -410.0622 -410.0622 0.10570616 0.16565564 0.093475812 0.057987015 -410.0622 0 1242800 -410.0622 -410.0622 0.0027718131 -0.0038999723 0.0052930261 0.0069223854 -410.0622 0 1242900 -410.0622 -410.0622 -3.5897572e-06 -6.7059721e-06 -5.9091572e-06 1.8458576e-06 -410.0622 0 1243000 -410.0622 -410.0622 -8.1205525e-08 -2.6369298e-07 7.9944715e-08 -5.9868312e-08 -410.0622 0 1243100 -410.0622 -410.0622 -3.313786e-09 -2.3814045e-09 -7.2699592e-09 -2.8999421e-10 -410.0622 0 1243200 -410.0622 -410.0622 -6.7904427e-10 -3.2678083e-10 -6.1371809e-10 -1.0966339e-09 -410.0622 0 1243238 -410.0622 -410.0622 -1.7887804e-09 1.3347837e-10 1.3940304e-09 -6.89385e-09 -410.0622 0 Loop time of 0.993067 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 = -410.060967974 -410.062202666 -410.062202666 Force two-norm initial, final = 0.480693 6.16891e-12 Force max component initial, final = 0.430666 5.90463e-12 Final line search alpha, max atom move = 1 5.90463e-12 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84808 | 0.84808 | 0.84808 | 0.0 | 85.40 Neigh | 0.027769 | 0.027769 | 0.027769 | 0.0 | 2.80 Comm | 0.028509 | 0.028509 | 0.028509 | 0.0 | 2.87 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.02 Modify | 0.0010247 | 0.0010247 | 0.0010247 | 0.0 | 0.10 Other | | 0.08747 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 52 Dangerous builds = 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 : 1243238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243238 -410.1137 -410.1137 -194.16739 150.99309 -123.50601 -609.98926 -410.1137 0 1243300 -410.1155 -410.1155 1.5477181 3.2973959 2.8615497 -1.5157911 -410.1155 0 1243400 -410.11554 -410.11554 -5.8422507 -3.0627074 -10.965713 -3.4983321 -410.11554 0 1243500 -410.11554 -410.11554 0.0085189664 -0.019631596 0.066234064 -0.021045569 -410.11554 0 1243600 -410.11554 -410.11554 5.1309647e-05 0.00063479686 0.0027841988 -0.0032650667 -410.11554 0 1243700 -410.11554 -410.11554 5.5010451e-07 7.3376655e-07 1.2417955e-07 7.9236744e-07 -410.11554 0 1243777 -410.11554 -410.11554 2.0424899e-08 2.9558672e-08 1.9194606e-08 1.2521419e-08 -410.11554 0 Loop time of 0.578285 on 1 procs for 539 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.113697674 -410.115536876 -410.115536876 Force two-norm initial, final = 0.572458 3.67382e-11 Force max component initial, final = 0.522341 2.53032e-11 Final line search alpha, max atom move = 1 2.53032e-11 Iterations, force evaluations = 539 1077 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4808 | 0.4808 | 0.4808 | 0.0 | 83.14 Neigh | 0.029653 | 0.029653 | 0.029653 | 0.0 | 5.13 Comm | 0.01739 | 0.01739 | 0.01739 | 0.0 | 3.01 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00056362 | 0.00056362 | 0.00056362 | 0.0 | 0.10 Other | | 0.04979 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 63 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1243777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243777 -410.17323 -410.17323 -192.7455 228.07781 -115.31476 -690.99954 -410.17323 0 1243800 -410.17542 -410.17542 3.4829266 -11.243503 26.370775 -4.678492 -410.17542 0 1243900 -410.17569 -410.17569 -12.62271 -16.69039 -18.556879 -2.6208621 -410.17569 0 1244000 -410.1757 -410.1757 0.065041233 1.0036353 -1.9659197 1.1574081 -410.1757 0 1244100 -410.1757 -410.1757 -0.025724705 0.14171956 -0.30391954 0.085025867 -410.1757 0 1244200 -410.1757 -410.1757 -0.00041540277 0.00035955943 0.0010923618 -0.0026981295 -410.1757 0 1244300 -410.1757 -410.1757 7.155838e-06 4.2917587e-06 2.6751569e-05 -9.5758133e-06 -410.1757 0 1244400 -410.1757 -410.1757 2.1310792e-06 1.7879182e-06 2.6025685e-06 2.0027508e-06 -410.1757 0 1244500 -410.1757 -410.1757 3.4082398e-07 2.8498492e-07 3.1825373e-07 4.1923329e-07 -410.1757 0 1244600 -410.1757 -410.1757 -1.585252e-09 -3.3139783e-09 -1.0111259e-09 -4.3065183e-10 -410.1757 0 1244700 -410.1757 -410.1757 1.3184566e-09 5.6928666e-09 3.580186e-10 -2.0955153e-09 -410.1757 0 1244727 -410.1757 -410.1757 1.8550117e-12 -1.3406769e-09 -6.598725e-09 7.944967e-09 -410.1757 0 Loop time of 1.02337 on 1 procs for 950 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 = -410.17323269 -410.17569862 -410.17569862 Force two-norm initial, final = 0.655841 9.3885e-12 Force max component initial, final = 0.591603 6.80312e-12 Final line search alpha, max atom move = 1 6.80312e-12 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86263 | 0.86263 | 0.86263 | 0.0 | 84.29 Neigh | 0.038211 | 0.038211 | 0.038211 | 0.0 | 3.73 Comm | 0.030113 | 0.030113 | 0.030113 | 0.0 | 2.94 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.02 Modify | 0.0010164 | 0.0010164 | 0.0010164 | 0.0 | 0.10 Other | | 0.09121 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 75 Dangerous builds = 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 : 1244727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244727 -410.23681 -410.23681 -194.08722 243.88661 -104.88742 -721.26086 -410.23681 0 1244800 -410.23946 -410.23946 -33.278274 -67.201927 -56.421082 23.788188 -410.23946 0 1244900 -410.23951 -410.23951 -0.62671849 -0.55915141 -0.58608203 -0.73492203 -410.23951 0 1245000 -410.23951 -410.23951 -0.26312918 -0.077082136 -0.19614793 -0.51615747 -410.23951 0 1245100 -410.23951 -410.23951 0.00037354935 -0.0003380188 0.00098286836 0.00047579849 -410.23951 0 1245200 -410.23951 -410.23951 1.3071985e-05 1.1337663e-05 1.339752e-05 1.4480774e-05 -410.23951 0 1245300 -410.23951 -410.23951 7.5011552e-09 2.5341971e-09 1.9611801e-08 3.5746701e-10 -410.23951 0 1245334 -410.23951 -410.23951 -1.5815717e-08 -1.5673538e-08 -1.8511591e-08 -1.3262022e-08 -410.23951 0 Loop time of 0.702296 on 1 procs for 607 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.236808673 -410.239508282 -410.239508282 Force two-norm initial, final = 0.684112 2.4727e-11 Force max component initial, final = 0.617384 1.58435e-11 Final line search alpha, max atom move = 1 1.58435e-11 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5692 | 0.5692 | 0.5692 | 0.0 | 81.05 Neigh | 0.049696 | 0.049696 | 0.049696 | 0.0 | 7.08 Comm | 0.021716 | 0.021716 | 0.021716 | 0.0 | 3.09 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.02 Modify | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 0.10 Other | | 0.06084 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 98 Dangerous builds = 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 : 1245334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245334 -410.29944 -410.29944 -157.46296 260.24261 -81.157909 -651.47357 -410.29944 0 1245400 -410.3016 -410.3016 -52.669185 -70.318312 -60.525962 -27.163281 -410.3016 0 1245500 -410.30165 -410.30165 -0.98350279 -1.9503872 1.5436376 -2.5437589 -410.30165 0 1245600 -410.30165 -410.30165 -0.56775738 -0.069310488 -0.23812497 -1.3958367 -410.30165 0 1245700 -410.30165 -410.30165 -0.00095235028 -0.0007238111 0.0057101804 -0.0078434202 -410.30165 0 1245800 -410.30165 -410.30165 -2.1363919e-05 -0.00034939019 6.6469127e-05 0.0002188293 -410.30165 0 1245900 -410.30165 -410.30165 -1.1276125e-07 4.449796e-07 -9.1924415e-07 1.3598079e-07 -410.30165 0 1246000 -410.30165 -410.30165 -1.3753695e-09 4.9504955e-09 -1.1824012e-08 2.7474075e-09 -410.30165 0 1246100 -410.30165 -410.30165 -1.3240244e-10 -1.6118295e-09 1.0531848e-09 1.6143738e-10 -410.30165 0 1246105 -410.30165 -410.30165 2.8501884e-10 -1.5548733e-09 -1.6260918e-10 2.572539e-09 -410.30165 0 Loop time of 0.751166 on 1 procs for 771 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 = -410.299437325 -410.301650024 -410.301650024 Force two-norm initial, final = 0.629929 3.3712e-12 Force max component initial, final = 0.557531 2.20195e-12 Final line search alpha, max atom move = 1 2.20195e-12 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62699 | 0.62699 | 0.62699 | 0.0 | 83.47 Neigh | 0.037655 | 0.037655 | 0.037655 | 0.0 | 5.01 Comm | 0.022619 | 0.022619 | 0.022619 | 0.0 | 3.01 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00078869 | 0.00078869 | 0.00078869 | 0.0 | 0.10 Other | | 0.06297 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 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 : 1246105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246105 -410.35345 -410.35345 -122.07532 243.67375 -58.741369 -551.15836 -410.35345 0 1246200 -410.35505 -410.35505 -14.060254 -10.792393 -9.5644346 -21.823935 -410.35505 0 1246300 -410.35507 -410.35507 1.4689589 1.8630083 0.96164023 1.5822282 -410.35507 0 1246400 -410.35507 -410.35507 0.28413369 0.47613923 0.24604905 0.1302128 -410.35507 0 1246500 -410.35507 -410.35507 0.13005547 0.27008313 0.057037882 0.063045402 -410.35507 0 1246600 -410.35507 -410.35507 0.00084872497 0.00080062724 0.00048800853 0.0012575392 -410.35507 0 1246700 -410.35507 -410.35507 9.7163073e-05 5.9073015e-05 -0.00016332008 0.00039573628 -410.35507 0 1246800 -410.35507 -410.35507 7.6435662e-07 1.3049397e-06 -3.0052577e-07 1.2886559e-06 -410.35507 0 1246900 -410.35507 -410.35507 -7.5555468e-09 -1.8683024e-08 2.1603089e-08 -2.5586705e-08 -410.35507 0 1247000 -410.35507 -410.35507 -3.7650205e-09 -4.6702674e-09 -5.2288073e-09 -1.3959869e-09 -410.35507 0 1247041 -410.35507 -410.35507 4.5011131e-09 8.4543871e-09 1.6877245e-09 3.3612275e-09 -410.35507 0 Loop time of 0.975418 on 1 procs for 936 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 = -410.353454114 -410.355068287 -410.355068287 Force two-norm initial, final = 0.539891 9.98568e-12 Force max component initial, final = 0.471606 7.23142e-12 Final line search alpha, max atom move = 1 7.23142e-12 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83237 | 0.83237 | 0.83237 | 0.0 | 85.33 Neigh | 0.027674 | 0.027674 | 0.027674 | 0.0 | 2.84 Comm | 0.027871 | 0.027871 | 0.027871 | 0.0 | 2.86 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00094986 | 0.00094986 | 0.00094986 | 0.0 | 0.10 Other | | 0.08639 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 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 : 1247041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247041 -410.39239 -410.39239 -81.804229 207.90504 -70.938376 -382.37935 -410.39239 0 1247100 -410.39322 -410.39322 -0.33406803 7.5017559 -2.8393002 -5.6646598 -410.39322 0 1247200 -410.39325 -410.39325 -2.7470686 -1.5947905 -2.8294186 -3.8169967 -410.39325 0 1247300 -410.39325 -410.39325 -0.8990339 -0.94658595 -1.6652221 -0.085293662 -410.39325 0 1247400 -410.39325 -410.39325 0.01538243 0.065995692 0.18033213 -0.20018053 -410.39325 0 1247432 -410.39325 -410.39325 0.0012974494 0.020681214 -0.041645766 0.024856901 -410.39325 0 Loop time of 0.415047 on 1 procs for 391 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.3923941 -410.393251766 -410.393251766 Force two-norm initial, final = 0.393097 7.24308e-05 Force max component initial, final = 0.327148 3.56303e-05 Final line search alpha, max atom move = 1 3.56303e-05 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34015 | 0.34015 | 0.34015 | 0.0 | 81.95 Neigh | 0.026536 | 0.026536 | 0.026536 | 0.0 | 6.39 Comm | 0.012542 | 0.012542 | 0.012542 | 0.0 | 3.02 Output | 8.6546e-05 | 8.6546e-05 | 8.6546e-05 | 0.0 | 0.02 Modify | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.09 Other | | 0.03535 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1247432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247432 -410.41115 -410.41115 23.187862 207.03396 -59.838509 -77.631861 -410.41115 0 1247500 -410.41134 -410.41134 4.0235867 6.133399 5.1143589 0.82300238 -410.41134 0 1247600 -410.41134 -410.41134 12.967183 17.466789 14.610263 6.8244972 -410.41134 0 1247700 -410.41135 -410.41135 0.019405464 -0.0081488869 0.15684859 -0.090483314 -410.41135 0 1247800 -410.41135 -410.41135 0.41057834 0.38472633 0.44028246 0.40672622 -410.41135 0 1247900 -410.41135 -410.41135 0.0039077061 -0.0045375137 0.01404079 0.0022198417 -410.41135 0 1248000 -410.41135 -410.41135 -6.4869324e-06 6.4982772e-05 -5.8946316e-05 -2.5497254e-05 -410.41135 0 1248056 -410.41135 -410.41135 8.1903642e-07 -1.2604389e-06 -3.7575169e-06 7.4750651e-06 -410.41135 0 Loop time of 0.629907 on 1 procs for 624 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.41115439 -410.411345582 -410.411345582 Force two-norm initial, final = 0.202493 7.37668e-09 Force max component initial, final = 0.177115 6.39527e-09 Final line search alpha, max atom move = 1 6.39527e-09 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53221 | 0.53221 | 0.53221 | 0.0 | 84.49 Neigh | 0.023924 | 0.023924 | 0.023924 | 0.0 | 3.80 Comm | 0.018375 | 0.018375 | 0.018375 | 0.0 | 2.92 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00058079 | 0.00058079 | 0.00058079 | 0.0 | 0.09 Other | | 0.0547 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 54 Dangerous builds = 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 : 1248056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248056 -410.40656 -410.40656 36.250444 100.64638 -62.242592 70.347543 -410.40656 0 1248100 -410.40661 -410.40661 0.36319324 -2.2278638 -0.87025161 4.1876951 -410.40661 0 1248200 -410.40662 -410.40662 1.6318812 2.0480732 1.0389354 1.808635 -410.40662 0 1248300 -410.40662 -410.40662 1.6560166 0.55824155 1.7038578 2.7059503 -410.40662 0 1248400 -410.40662 -410.40662 0.43021229 0.23302931 0.63643563 0.42117193 -410.40662 0 1248500 -410.40662 -410.40662 -1.8264326 -3.4541976 -2.7648585 0.73975813 -410.40662 0 1248600 -410.40662 -410.40662 -0.40928377 -0.0074087483 -0.87650218 -0.34394037 -410.40662 0 1248700 -410.40662 -410.40662 0.13667684 -0.99030187 0.9726558 0.42767659 -410.40662 0 1248800 -410.40662 -410.40662 0.53980849 0.13157753 0.75231758 0.73553036 -410.40662 0 1248900 -410.40662 -410.40662 -0.026988067 -0.001767941 -0.07266555 -0.0065307095 -410.40662 0 1249000 -410.40662 -410.40662 -0.00051259302 0.0012902211 -0.0012838091 -0.0015441911 -410.40662 0 1249100 -410.40662 -410.40662 -0.00022373417 -0.00015352633 -0.00024056072 -0.00027711544 -410.40662 0 1249200 -410.40662 -410.40662 -1.6256074e-07 -1.6849972e-07 -1.6226218e-07 -1.5692033e-07 -410.40662 0 1249300 -410.40662 -410.40662 -2.2487113e-09 -5.616474e-09 -1.0543291e-08 9.4136311e-09 -410.40662 0 1249351 -410.40662 -410.40662 -2.0704855e-10 -4.6594339e-10 5.6789486e-10 -7.2309713e-10 -410.40662 0 Loop time of 1.26564 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 = -410.406564009 -410.406620392 -410.406620392 Force two-norm initial, final = 0.120264 1.67862e-12 Force max component initial, final = 0.086103 6.1861e-13 Final line search alpha, max atom move = 1 6.1861e-13 Iterations, force evaluations = 1295 2590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1095 | 1.1095 | 1.1095 | 0.0 | 87.66 Neigh | 0.0056818 | 0.0056818 | 0.0056818 | 0.0 | 0.45 Comm | 0.034817 | 0.034817 | 0.034817 | 0.0 | 2.75 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.02 Modify | 0.0012636 | 0.0012636 | 0.0012636 | 0.0 | 0.10 Other | | 0.1141 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 14 Dangerous builds = 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 : 1249351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249351 -410.37745 -410.37745 56.055316 -36.44891 -45.752016 250.36688 -410.37745 0 1249400 -410.37792 -410.37792 15.724234 20.331396 7.704724 19.136582 -410.37792 0 1249500 -410.37793 -410.37793 0.76083767 0.8318883 0.65148481 0.79913991 -410.37793 0 1249600 -410.37793 -410.37793 -0.016336648 -0.088140389 0.012411667 0.02671878 -410.37793 0 1249617 -410.37793 -410.37793 0.018556656 0.013043798 0.016955719 0.025670452 -410.37793 0 Loop time of 0.279518 on 1 procs for 266 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.377453321 -410.37793077 -410.37793077 Force two-norm initial, final = 0.237515 3.64703e-05 Force max component initial, final = 0.214195 2.19599e-05 Final line search alpha, max atom move = 1 2.19599e-05 Iterations, force evaluations = 266 532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23125 | 0.23125 | 0.23125 | 0.0 | 82.73 Neigh | 0.015597 | 0.015597 | 0.015597 | 0.0 | 5.58 Comm | 0.0084255 | 0.0084255 | 0.0084255 | 0.0 | 3.01 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.02 Modify | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.09 Other | | 0.02393 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 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 : 1249617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249617 -410.32634 -410.32634 126.34616 -112.77296 -6.0531575 497.86458 -410.32634 0 1249700 -410.32778 -410.32778 -1.6737978 -1.0136618 -0.51507228 -3.4926594 -410.32778 0 1249800 -410.32778 -410.32778 -1.3339372 -2.1337709 -1.4539141 -0.41412669 -410.32778 0 1249900 -410.32778 -410.32778 -0.70487768 -0.75328284 -0.12024197 -1.2411082 -410.32778 0 1250000 -410.32778 -410.32778 0.005733427 -0.5792555 1.3607208 -0.76426501 -410.32778 0 1250100 -410.32778 -410.32778 -0.19105997 -0.46686381 -0.042530617 -0.063785496 -410.32778 0 1250200 -410.32778 -410.32778 -0.011314983 -0.067147917 0.10612562 -0.072922656 -410.32778 0 1250300 -410.32778 -410.32778 -0.0055873862 -0.010606888 -0.013765419 0.0076101485 -410.32778 0 1250400 -410.32778 -410.32778 -3.1743462e-05 8.1919255e-06 -5.4999894e-05 -4.8422419e-05 -410.32778 0 1250500 -410.32778 -410.32778 -2.6724971e-09 -1.9096909e-08 2.5308632e-08 -1.4229215e-08 -410.32778 0 1250600 -410.32778 -410.32778 -3.0479179e-09 -2.4126204e-09 -5.3558351e-09 -1.375298e-09 -410.32778 0 1250668 -410.32778 -410.32778 -5.4764287e-10 1.1275902e-09 -7.9663534e-10 -1.9738835e-09 -410.32778 0 Loop time of 1.02581 on 1 procs for 1051 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.326336469 -410.327783191 -410.327783191 Force two-norm initial, final = 0.463793 2.31042e-12 Force max component initial, final = 0.425958 1.68856e-12 Final line search alpha, max atom move = 1 1.68856e-12 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88389 | 0.88389 | 0.88389 | 0.0 | 86.17 Neigh | 0.02195 | 0.02195 | 0.02195 | 0.0 | 2.14 Comm | 0.02974 | 0.02974 | 0.02974 | 0.0 | 2.90 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.02 Modify | 0.0010314 | 0.0010314 | 0.0010314 | 0.0 | 0.10 Other | | 0.08897 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 48 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1250668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250668 -410.25855 -410.25855 210.54192 -165.00871 40.577453 756.05702 -410.25855 0 1250700 -410.26115 -410.26115 31.006094 16.517432 53.054854 23.445994 -410.26115 0 1250800 -410.26132 -410.26132 4.4327993 4.0860886 4.6214404 4.5908691 -410.26132 0 1250900 -410.26132 -410.26132 -1.3279366 -1.543645 -1.5230707 -0.91709401 -410.26132 0 1251000 -410.26132 -410.26132 0.39902204 0.32172806 0.70485833 0.17047974 -410.26132 0 1251089 -410.26132 -410.26132 0.00018237989 0.0012934102 -0.00034473304 -0.00040153747 -410.26132 0 Loop time of 0.432296 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 = -410.258551952 -410.261323223 -410.261323223 Force two-norm initial, final = 0.696113 2.99292e-06 Force max component initial, final = 0.646928 1.10716e-06 Final line search alpha, max atom move = 1 1.10716e-06 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35685 | 0.35685 | 0.35685 | 0.0 | 82.55 Neigh | 0.02601 | 0.02601 | 0.02601 | 0.0 | 6.02 Comm | 0.012981 | 0.012981 | 0.012981 | 0.0 | 3.00 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.02 Modify | 0.00042892 | 0.00042892 | 0.00042892 | 0.0 | 0.10 Other | | 0.03596 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1251089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251089 -410.18203 -410.18203 197.43355 -258.40703 2.7379658 847.9697 -410.18203 0 1251100 -410.18485 -410.18485 -28.876842 -60.061658 -32.786927 6.2180593 -410.18485 0 1251200 -410.18544 -410.18544 -2.0449122 -1.7951841 -5.8817264 1.5421741 -410.18544 0 1251300 -410.18544 -410.18544 1.0509083 -0.40578349 1.4563528 2.1021554 -410.18544 0 1251400 -410.18544 -410.18544 0.57613043 1.454044 0.31731734 -0.042970034 -410.18544 0 1251500 -410.18544 -410.18544 0.12748894 0.11876795 0.16073248 0.10296638 -410.18544 0 1251600 -410.18544 -410.18544 -0.012714463 -0.0098283008 -0.014986151 -0.013328937 -410.18544 0 1251700 -410.18544 -410.18544 0.00046194141 0.0008798753 0.00038710433 0.00011884459 -410.18544 0 1251800 -410.18544 -410.18544 3.7466065e-06 -4.4830297e-06 -7.5485034e-06 2.3271353e-05 -410.18544 0 1251900 -410.18544 -410.18544 7.5747317e-09 6.8694685e-09 -3.9047043e-08 5.4901769e-08 -410.18544 0 1251980 -410.18544 -410.18544 2.7636879e-09 -2.160762e-09 3.7147671e-09 6.7370588e-09 -410.18544 0 Loop time of 0.923527 on 1 procs for 891 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.182026232 -410.185436772 -410.185436772 Force two-norm initial, final = 0.793968 9.19073e-12 Force max component initial, final = 0.7257 5.76439e-12 Final line search alpha, max atom move = 1 5.76439e-12 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78921 | 0.78921 | 0.78921 | 0.0 | 85.46 Neigh | 0.026473 | 0.026473 | 0.026473 | 0.0 | 2.87 Comm | 0.026304 | 0.026304 | 0.026304 | 0.0 | 2.85 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.02 Modify | 0.00092554 | 0.00092554 | 0.00092554 | 0.0 | 0.10 Other | | 0.08044 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 50 Dangerous builds = 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 : 1251980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251980 -410.1032 -410.1032 234.18939 -253.91375 43.91414 912.56779 -410.1032 0 1252000 -410.10658 -410.10658 30.311632 -37.542004 -135.13719 263.61409 -410.10658 0 1252100 -410.107 -410.107 1.5565258 1.0049586 5.797079 -2.1324603 -410.107 0 1252200 -410.107 -410.107 -0.9450466 -0.23873405 1.0071787 -3.6035844 -410.107 0 1252300 -410.10701 -410.10701 -0.58931152 -1.1159035 0.41051927 -1.0625504 -410.10701 0 1252400 -410.10701 -410.10701 0.29595354 0.20997492 0.47988742 0.19799828 -410.10701 0 1252500 -410.10701 -410.10701 0.039164678 0.037254429 0.014036578 0.066203027 -410.10701 0 1252600 -410.10701 -410.10701 0.029618419 0.04653005 0.047275319 -0.0049501113 -410.10701 0 1252700 -410.10701 -410.10701 0.048352125 0.37365077 -0.054433878 -0.17416052 -410.10701 0 1252800 -410.10701 -410.10701 0.0010396859 0.0049231242 -0.0038933667 0.0020893002 -410.10701 0 1252900 -410.10701 -410.10701 0.00067492023 0.0039157473 0.0031475759 -0.0050385626 -410.10701 0 1252922 -410.10701 -410.10701 0.0005587548 0.0014350497 -0.002713074 0.0029542887 -410.10701 0 Loop time of 0.963291 on 1 procs for 942 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 = -410.103202787 -410.107005173 -410.107005173 Force two-norm initial, final = 0.848831 3.68694e-06 Force max component initial, final = 0.781128 2.52827e-06 Final line search alpha, max atom move = 1 2.52827e-06 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81784 | 0.81784 | 0.81784 | 0.0 | 84.90 Neigh | 0.034386 | 0.034386 | 0.034386 | 0.0 | 3.57 Comm | 0.0277 | 0.0277 | 0.0277 | 0.0 | 2.88 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.00094819 | 0.00094819 | 0.00094819 | 0.0 | 0.10 Other | | 0.08222 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 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 : 1252922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252922 -410.14744 -410.14744 -130.74461 -22.118275 91.147621 -461.26319 -410.14744 0 1253000 -410.14845 -410.14845 -12.562276 -36.253616 -16.358198 14.924987 -410.14845 0 1253100 -410.14846 -410.14846 0.39955019 0.37905537 -0.5132603 1.3328555 -410.14846 0 1253200 -410.14846 -410.14846 0.42591811 0.59705387 0.79751536 -0.11681491 -410.14846 0 1253300 -410.14846 -410.14846 -0.0017311476 -0.0062931466 0.008476838 -0.0073771343 -410.14846 0 1253400 -410.14846 -410.14846 3.0256279e-05 -0.00029112616 9.0682233e-05 0.00029121276 -410.14846 0 1253500 -410.14846 -410.14846 2.0280469e-06 1.8456405e-06 3.1402826e-06 1.0982177e-06 -410.14846 0 1253600 -410.14846 -410.14846 2.0445166e-08 5.2160544e-07 4.142565e-07 -8.7452645e-07 -410.14846 0 1253700 -410.14846 -410.14846 6.8221009e-09 1.7153811e-09 7.5733133e-09 1.1177608e-08 -410.14846 0 1253800 -410.14846 -410.14846 9.7066143e-10 -1.5217832e-09 2.7373166e-09 1.6964509e-09 -410.14846 0 1253900 -410.14846 -410.14846 1.0999573e-09 -7.0972399e-10 3.1392589e-10 3.69567e-09 -410.14846 0 Loop time of 0.975865 on 1 procs for 978 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.147443969 -410.148458328 -410.148458328 Force two-norm initial, final = 0.421406 3.53732e-12 Force max component initial, final = 0.39491 3.16433e-12 Final line search alpha, max atom move = 1 3.16433e-12 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84283 | 0.84283 | 0.84283 | 0.0 | 86.37 Neigh | 0.01982 | 0.01982 | 0.01982 | 0.0 | 2.03 Comm | 0.027189 | 0.027189 | 0.027189 | 0.0 | 2.79 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.00094962 | 0.00094962 | 0.00094962 | 0.0 | 0.10 Other | | 0.08488 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1253900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253900 -410.07177 -410.07177 236.60867 -250.77057 94.60461 865.99196 -410.07177 0 1254000 -410.07515 -410.07515 -4.8885641 -4.1149056 -5.8813576 -4.6694292 -410.07515 0 1254100 -410.07515 -410.07515 1.7352206 1.0517604 3.245059 0.90884258 -410.07515 0 1254200 -410.07515 -410.07515 0.22972472 -0.33417164 0.32794687 0.69539895 -410.07515 0 1254300 -410.07515 -410.07515 0.16252915 -0.091140103 0.31138652 0.26734104 -410.07515 0 1254400 -410.07515 -410.07515 -0.044346478 -0.026686278 0.21572942 -0.32208257 -410.07515 0 1254500 -410.07515 -410.07515 0.054962773 -0.01870648 0.1921565 -0.0085616985 -410.07515 0 1254600 -410.07515 -410.07515 -0.00091993962 -0.0011134186 -0.015010601 0.013364201 -410.07515 0 1254700 -410.07515 -410.07515 1.1018169e-05 1.0650358e-05 3.933159e-06 1.8470992e-05 -410.07515 0 1254800 -410.07515 -410.07515 -1.4783062e-09 3.45624e-08 -8.1395191e-10 -3.8183367e-08 -410.07515 0 1254881 -410.07515 -410.07515 -2.7696993e-09 -3.6493147e-09 -6.6711065e-09 2.0113234e-09 -410.07515 0 Loop time of 0.94825 on 1 procs for 981 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.071771487 -410.075151404 -410.075151404 Force two-norm initial, final = 0.810661 7.19711e-12 Force max component initial, final = 0.741328 5.71162e-12 Final line search alpha, max atom move = 1 5.71162e-12 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81917 | 0.81917 | 0.81917 | 0.0 | 86.39 Neigh | 0.020286 | 0.020286 | 0.020286 | 0.0 | 2.14 Comm | 0.026517 | 0.026517 | 0.026517 | 0.0 | 2.80 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00086594 | 0.00086594 | 0.00086594 | 0.0 | 0.09 Other | | 0.08123 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19474 ave 19474 max 19474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19474 Ave neighs/atom = 167.879 Neighbor list builds = 49 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1254881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254881 -410.00393 -410.00393 242.44256 -198.59058 98.617697 827.30055 -410.00393 0 1254900 -410.00661 -410.00661 216.4731 162.79333 365.42747 121.19851 -410.00661 0 1255000 -410.00695 -410.00695 7.1694766 15.299595 -2.30958 8.5184149 -410.00695 0 1255100 -410.00696 -410.00696 0.29061474 0.37455802 0.57931935 -0.08203316 -410.00696 0 1255200 -410.00696 -410.00696 0.26138332 0.53991939 0.17057804 0.073652542 -410.00696 0 1255300 -410.00696 -410.00696 0.0050182727 -0.0093758432 0.012389777 0.012040884 -410.00696 0 1255400 -410.00696 -410.00696 0.0076342007 0.0079934896 0.0076257902 0.0072833223 -410.00696 0 1255500 -410.00696 -410.00696 0.00052019007 0.0037401302 -0.006111197 0.003931637 -410.00696 0 1255600 -410.00696 -410.00696 -0.00013740155 -0.0027845729 0.0036198581 -0.0012474898 -410.00696 0 1255608 -410.00696 -410.00696 -1.7202002e-05 -0.00012621704 -4.5579704e-05 0.00012019074 -410.00696 0 Loop time of 0.700354 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 = -410.003926371 -410.006955998 -410.006955998 Force two-norm initial, final = 0.766117 8.74223e-07 Force max component initial, final = 0.708358 1.92818e-07 Final line search alpha, max atom move = 1 1.92818e-07 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59877 | 0.59877 | 0.59877 | 0.0 | 85.50 Neigh | 0.021164 | 0.021164 | 0.021164 | 0.0 | 3.02 Comm | 0.019712 | 0.019712 | 0.019712 | 0.0 | 2.81 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00064564 | 0.00064564 | 0.00064564 | 0.0 | 0.09 Other | | 0.05991 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 49 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1255608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255608 -409.94569 -409.94569 217.95684 -169.86683 88.956978 734.78036 -409.94569 0 1255700 -409.94803 -409.94803 -9.4536639 -15.860807 -6.3478221 -6.152363 -409.94803 0 1255800 -409.94805 -409.94805 2.1600665 0.51653028 1.8628857 4.1007836 -409.94805 0 1255900 -409.94805 -409.94805 0.66147051 2.0018447 -0.23558834 0.21815518 -409.94805 0 1256000 -409.94805 -409.94805 0.25772936 0.17133687 0.29026333 0.31158788 -409.94805 0 1256100 -409.94805 -409.94805 0.0031049811 -0.071673449 -0.0073259834 0.088314376 -409.94805 0 1256200 -409.94805 -409.94805 -0.046257348 -0.037801816 -0.091872956 -0.0090972731 -409.94805 0 1256300 -409.94805 -409.94805 -0.0029285613 0.0042580203 -0.0057769722 -0.007266732 -409.94805 0 1256382 -409.94805 -409.94805 8.2536702e-05 4.4697196e-05 0.00011533751 8.75754e-05 -409.94805 0 Loop time of 0.888147 on 1 procs for 774 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.945687236 -409.948048277 -409.948048277 Force two-norm initial, final = 0.679 1.45695e-07 Force max component initial, final = 0.629281 9.87933e-08 Final line search alpha, max atom move = 1 9.87933e-08 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74778 | 0.74778 | 0.74778 | 0.0 | 84.20 Neigh | 0.02933 | 0.02933 | 0.02933 | 0.0 | 3.30 Comm | 0.024807 | 0.024807 | 0.024807 | 0.0 | 2.79 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.00083995 | 0.00083995 | 0.00083995 | 0.0 | 0.09 Other | | 0.08524 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 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 : 1256382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256382 -409.89786 -409.89786 165.00659 -171.48765 65.56085 600.94656 -409.89786 0 1256400 -409.89921 -409.89921 -15.460284 -68.529573 11.868435 10.280287 -409.89921 0 1256500 -409.8994 -409.8994 -5.9242512 2.5076064 -8.2470509 -12.033309 -409.8994 0 1256600 -409.8994 -409.8994 1.4547331 0.80238666 0.49533239 3.0664801 -409.8994 0 1256700 -409.8994 -409.8994 0.71584778 -0.44330793 0.26212877 2.3287225 -409.8994 0 1256800 -409.89941 -409.89941 -0.055243251 -0.14145097 0.2599807 -0.28425949 -409.89941 0 1256900 -409.89941 -409.89941 -0.00122902 -0.011598163 -0.0018046117 0.0097157143 -409.89941 0 1256991 -409.89941 -409.89941 2.4272916e-05 -0.00013585553 7.8481301e-05 0.00013019298 -409.89941 0 Loop time of 0.669017 on 1 procs for 609 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.897855099 -409.899405135 -409.899405135 Force two-norm initial, final = 0.560826 2.10128e-07 Force max component initial, final = 0.514768 1.16407e-07 Final line search alpha, max atom move = 1 1.16407e-07 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55571 | 0.55571 | 0.55571 | 0.0 | 83.06 Neigh | 0.035074 | 0.035074 | 0.035074 | 0.0 | 5.24 Comm | 0.019764 | 0.019764 | 0.019764 | 0.0 | 2.95 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00064325 | 0.00064325 | 0.00064325 | 0.0 | 0.10 Other | | 0.0577 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 1256991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256991 -409.86141 -409.86141 173.05478 -116.81959 71.100713 564.88323 -409.86141 0 1257000 -409.8622 -409.8622 52.858509 -144.80892 333.89954 -30.515094 -409.8622 0 1257100 -409.86255 -409.86255 0.18945845 -0.36109976 0.32932642 0.60014871 -409.86255 0 1257200 -409.86255 -409.86255 0.0069602819 0.082651929 0.022911078 -0.084682162 -409.86255 0 1257300 -409.86255 -409.86255 -0.035881864 -0.070087299 -0.023981293 -0.013577 -409.86255 0 1257400 -409.86255 -409.86255 0.00024294288 0.00072993102 -0.00050645503 0.00050535267 -409.86255 0 1257500 -409.86255 -409.86255 7.3973335e-07 8.2191163e-07 7.0493636e-07 6.9235207e-07 -409.86255 0 1257600 -409.86255 -409.86255 -8.5840592e-09 -1.0199529e-08 -8.6609023e-09 -6.891746e-09 -409.86255 0 1257678 -409.86255 -409.86255 2.3327192e-09 -3.7955166e-09 3.530421e-09 7.2632531e-09 -409.86255 0 Loop time of 0.789958 on 1 procs for 687 steps with 116 atoms 90.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.861410303 -409.862548326 -409.862548326 Force two-norm initial, final = 0.513751 9.40711e-12 Force max component initial, final = 0.483952 6.22219e-12 Final line search alpha, max atom move = 1 6.22219e-12 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67174 | 0.67174 | 0.67174 | 0.0 | 85.04 Neigh | 0.017625 | 0.017625 | 0.017625 | 0.0 | 2.23 Comm | 0.01991 | 0.01991 | 0.01991 | 0.0 | 2.52 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00073266 | 0.00073266 | 0.00073266 | 0.0 | 0.09 Other | | 0.07982 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1257678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257678 -409.83782 -409.83782 128.19759 -70.727196 52.975893 402.34407 -409.83782 0 1257700 -409.83834 -409.83834 9.7563617 8.01216 12.437666 8.8192589 -409.83834 0 1257800 -409.83842 -409.83842 0.24809211 0.10052649 -1.151563 1.7953129 -409.83842 0 1257900 -409.83842 -409.83842 -0.21984386 -0.19324224 -0.056958298 -0.40933105 -409.83842 0 1257983 -409.83842 -409.83842 0.0020756017 0.0017637113 0.001181459 0.0032816348 -409.83842 0 Loop time of 0.325012 on 1 procs for 305 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.837820312 -409.838422405 -409.838422405 Force two-norm initial, final = 0.363606 9.84569e-06 Force max component initial, final = 0.344755 2.81179e-06 Final line search alpha, max atom move = 1 2.81179e-06 Iterations, force evaluations = 305 610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26933 | 0.26933 | 0.26933 | 0.0 | 82.87 Neigh | 0.017538 | 0.017538 | 0.017538 | 0.0 | 5.40 Comm | 0.0097561 | 0.0097561 | 0.0097561 | 0.0 | 3.00 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00033307 | 0.00033307 | 0.00033307 | 0.0 | 0.10 Other | | 0.02799 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1257983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257983 -409.82775 -409.82775 80.436918 71.620147 14.298792 155.39182 -409.82775 0 1258000 -409.82786 -409.82786 11.42383 14.821445 10.947114 8.5029319 -409.82786 0 1258100 -409.82788 -409.82788 -0.31281172 -0.52845781 -0.16662069 -0.24335665 -409.82788 0 1258200 -409.82788 -409.82788 -0.0011163559 -0.0035430922 0.0039508285 -0.003756804 -409.82788 0 1258300 -409.82788 -409.82788 -0.00097416549 -0.0009677561 -0.0010353882 -0.00091935216 -409.82788 0 1258400 -409.82788 -409.82788 4.7582091e-08 8.9593912e-07 -7.5328849e-07 9.5641141e-11 -409.82788 0 1258500 -409.82788 -409.82788 9.3840798e-09 8.8637807e-09 1.0383076e-08 8.9053822e-09 -409.82788 0 1258600 -409.82788 -409.82788 1.708568e-09 2.7851953e-09 2.9177116e-10 2.0487376e-09 -409.82788 0 1258639 -409.82788 -409.82788 6.1790561e-10 6.8039996e-10 1.6829813e-09 -5.096644e-10 -409.82788 0 Loop time of 0.695082 on 1 procs for 656 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.827754544 -409.827875291 -409.827875291 Force two-norm initial, final = 0.153302 2.31596e-12 Force max component initial, final = 0.133166 1.4424e-12 Final line search alpha, max atom move = 1 1.4424e-12 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60739 | 0.60739 | 0.60739 | 0.0 | 87.38 Neigh | 0.0093715 | 0.0093715 | 0.0093715 | 0.0 | 1.35 Comm | 0.018698 | 0.018698 | 0.018698 | 0.0 | 2.69 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.0006547 | 0.0006547 | 0.0006547 | 0.0 | 0.09 Other | | 0.05883 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 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 : 1258639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258639 -409.83034 -409.83034 -20.018378 -18.575988 -4.814821 -36.664325 -409.83034 0 1258700 -409.83036 -409.83036 -6.7013546 -8.0040232 -4.5074728 -7.5925676 -409.83036 0 1258800 -409.83036 -409.83036 0.021462217 0.12083775 -0.25837884 0.20192775 -409.83036 0 1258900 -409.83036 -409.83036 -0.011258051 0.025136035 -0.0035396802 -0.055370506 -409.83036 0 1259000 -409.83036 -409.83036 -0.0033144131 0.0015347264 0.0015220126 -0.012999978 -409.83036 0 1259100 -409.83036 -409.83036 -8.104706e-09 -2.4784991e-08 7.2999835e-09 -6.8291104e-09 -409.83036 0 1259200 -409.83036 -409.83036 3.0424138e-09 1.2883286e-08 -7.7902035e-09 4.0341586e-09 -409.83036 0 1259227 -409.83036 -409.83036 1.8184258e-10 5.7519769e-10 1.0827646e-09 -1.1124345e-09 -409.83036 0 Loop time of 0.69963 on 1 procs for 588 steps with 116 atoms 85.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.830342531 -409.830359647 -409.830359647 Force two-norm initial, final = 0.0388236 1.9306e-12 Force max component initial, final = 0.0314225 9.53384e-13 Final line search alpha, max atom move = 1 9.53384e-13 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62487 | 0.62487 | 0.62487 | 0.0 | 89.32 Neigh | 0.004756 | 0.004756 | 0.004756 | 0.0 | 0.68 Comm | 0.01644 | 0.01644 | 0.01644 | 0.0 | 2.35 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.0005784 | 0.0005784 | 0.0005784 | 0.0 | 0.08 Other | | 0.05287 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1259227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259227 -409.84622 -409.84622 -82.060505 -14.956852 -23.880628 -207.34403 -409.84622 0 1259300 -409.84642 -409.84642 -5.9719839 -9.0851714 -7.1247078 -1.7060726 -409.84642 0 1259400 -409.84642 -409.84642 -0.29350316 1.1113013 0.06927324 -2.061084 -409.84642 0 1259500 -409.84642 -409.84642 -0.03879788 -0.01867119 -0.087073053 -0.010649398 -409.84642 0 Loop time of 0.462911 on 1 procs for 273 steps with 116 atoms 66.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.846220183 -409.846418492 -409.846418492 Force two-norm initial, final = 0.187399 7.79711e-05 Force max component initial, final = 0.177697 7.46167e-05 Final line search alpha, max atom move = 1 7.46167e-05 Iterations, force evaluations = 273 546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38026 | 0.38026 | 0.38026 | 0.0 | 82.15 Neigh | 0.030114 | 0.030114 | 0.030114 | 0.0 | 6.51 Comm | 0.017176 | 0.017176 | 0.017176 | 0.0 | 3.71 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.01 Modify | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.06 Other | | 0.03502 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 40 Dangerous builds = 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 : 1259500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259500 -409.87462 -409.87462 -94.087625 93.796204 -37.800567 -338.25851 -409.87462 0 1259600 -409.87515 -409.87515 -5.8242201 -16.491084 2.8884074 -3.8699835 -409.87515 0 1259700 -409.87515 -409.87515 0.053564278 -0.43461975 0.10280953 0.49250306 -409.87515 0 1259800 -409.87515 -409.87515 0.01061318 0.013764022 0.015701491 0.0023740256 -409.87515 0 1259900 -409.87515 -409.87515 0.0089878855 0.007740115 0.0086389019 0.010584639 -409.87515 0 1260000 -409.87515 -409.87515 3.3929577e-08 -5.9214235e-07 3.9901207e-07 2.9491902e-07 -409.87515 0 1260100 -409.87515 -409.87515 -1.0404231e-08 -7.9412799e-09 -8.4725036e-09 -1.479891e-08 -409.87515 0 1260105 -409.87515 -409.87515 3.3831367e-09 3.4836344e-09 5.825056e-09 8.4071972e-10 -409.87515 0 Loop time of 0.660143 on 1 procs for 605 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.874617191 -409.87515079 -409.87515079 Force two-norm initial, final = 0.315211 6.25726e-12 Force max component initial, final = 0.28987 4.99138e-12 Final line search alpha, max atom move = 1 4.99138e-12 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55598 | 0.55598 | 0.55598 | 0.0 | 84.22 Neigh | 0.031026 | 0.031026 | 0.031026 | 0.0 | 4.70 Comm | 0.017858 | 0.017858 | 0.017858 | 0.0 | 2.71 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00062466 | 0.00062466 | 0.00062466 | 0.0 | 0.09 Other | | 0.05454 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1260105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260105 -409.91449 -409.91449 -127.9865 140.27019 -52.867058 -471.36263 -409.91449 0 1260200 -409.91553 -409.91553 -1.8729448 -15.322505 -5.4635402 15.167211 -409.91553 0 1260300 -409.91554 -409.91554 -1.0046967 -0.053456427 0.82061269 -3.7812464 -409.91554 0 1260400 -409.91554 -409.91554 -0.16766206 0.025398124 -0.15763636 -0.37074794 -409.91554 0 1260500 -409.91554 -409.91554 0.10333517 0.081009835 0.12839247 0.10060322 -409.91554 0 1260539 -409.91554 -409.91554 0.020134489 0.028594536 0.018448191 0.013360741 -409.91554 0 Loop time of 0.481781 on 1 procs for 434 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.914493031 -409.91553954 -409.91553954 Force two-norm initial, final = 0.441455 3.23817e-05 Force max component initial, final = 0.403893 2.44957e-05 Final line search alpha, max atom move = 1 2.44957e-05 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38738 | 0.38738 | 0.38738 | 0.0 | 80.40 Neigh | 0.039148 | 0.039148 | 0.039148 | 0.0 | 8.13 Comm | 0.014808 | 0.014808 | 0.014808 | 0.0 | 3.07 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.09 Other | | 0.03991 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 83 Dangerous builds = 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 : 1260539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260539 -409.96488 -409.96488 -160.95009 175.97299 -66.006545 -592.8167 -409.96488 0 1260600 -409.96652 -409.96652 -7.7484312 -10.454164 -10.242751 -2.548379 -409.96652 0 1260700 -409.96656 -409.96656 -1.9584399 -3.4965771 -0.86353242 -1.5152101 -409.96656 0 1260800 -409.96656 -409.96656 -0.11824288 -0.096010638 0.94966069 -1.2083787 -409.96656 0 1260900 -409.96656 -409.96656 0.50248175 0.9007866 -1.6493588 2.2560174 -409.96656 0 1261000 -409.96656 -409.96656 -0.10096683 -0.16412459 0.063070722 -0.20184662 -409.96656 0 1261100 -409.96656 -409.96656 0.00035538679 0.0022012945 -0.0034739252 0.0023387911 -409.96656 0 1261176 -409.96656 -409.96656 0.00013489118 0.00022965658 -0.00050662041 0.00068163736 -409.96656 0 Loop time of 0.691079 on 1 procs for 637 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.9648849 -409.966557914 -409.966557914 Force two-norm initial, final = 0.555265 7.65736e-07 Force max component initial, final = 0.507895 5.84051e-07 Final line search alpha, max atom move = 1 5.84051e-07 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58332 | 0.58332 | 0.58332 | 0.0 | 84.41 Neigh | 0.027619 | 0.027619 | 0.027619 | 0.0 | 4.00 Comm | 0.019771 | 0.019771 | 0.019771 | 0.0 | 2.86 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00071263 | 0.00071263 | 0.00071263 | 0.0 | 0.10 Other | | 0.05954 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 60 Dangerous builds = 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 : 1261176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261176 -410.02489 -410.02489 -231.29666 124.27723 -98.120407 -720.04681 -410.02489 0 1261200 -410.0272 -410.0272 20.722501 24.842336 21.656197 15.668969 -410.0272 0 1261300 -410.0274 -410.0274 -21.632521 -18.326715 -32.262173 -14.308676 -410.0274 0 1261400 -410.02741 -410.02741 0.16890998 -0.3124763 1.0619179 -0.24271167 -410.02741 0 1261500 -410.02741 -410.02741 -0.12955534 -0.25283436 -0.34758803 0.21175636 -410.02741 0 1261581 -410.02741 -410.02741 0.012484277 0.012651932 0.014181435 0.010619464 -410.02741 0 Loop time of 0.459091 on 1 procs for 405 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.02488924 -410.027409654 -410.027409654 Force two-norm initial, final = 0.659931 1.88072e-05 Force max component initial, final = 0.616797 1.21457e-05 Final line search alpha, max atom move = 1 1.21457e-05 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37489 | 0.37489 | 0.37489 | 0.0 | 81.66 Neigh | 0.031197 | 0.031197 | 0.031197 | 0.0 | 6.80 Comm | 0.013796 | 0.013796 | 0.013796 | 0.0 | 3.00 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 0.09 Other | | 0.03868 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 60 Dangerous builds = 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 : 1261581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261581 -410.09353 -410.09353 -255.04104 190.88433 -86.779728 -869.22771 -410.09353 0 1261600 -410.09643 -410.09643 -13.720174 -0.47679142 -40.628881 -0.054848832 -410.09643 0 1261700 -410.09685 -410.09685 -2.7241589 -3.872547 -2.1856767 -2.1142531 -410.09685 0 1261800 -410.09686 -410.09686 2.3418433 0.28670853 2.4656883 4.2731331 -410.09686 0 1261900 -410.09686 -410.09686 1.6262476 3.7208661 -0.80669965 1.9645764 -410.09686 0 1262000 -410.09686 -410.09686 0.037701215 0.241842 -0.0080734116 -0.12066494 -410.09686 0 1262100 -410.09686 -410.09686 0.35649393 0.24591743 0.50929034 0.31427403 -410.09686 0 1262200 -410.09686 -410.09686 -0.045694663 -0.10239661 -0.021731595 -0.012955784 -410.09686 0 1262300 -410.09686 -410.09686 0.046853068 0.12550996 -0.037923078 0.052972324 -410.09686 0 1262400 -410.09686 -410.09686 -7.0202487e-07 -8.8816055e-07 -1.7316238e-06 5.1370971e-07 -410.09686 0 1262500 -410.09686 -410.09686 5.3721513e-10 9.9151558e-11 -4.8451718e-09 6.3576656e-09 -410.09686 0 1262598 -410.09686 -410.09686 6.0982929e-10 4.9373031e-09 -4.4915425e-10 -2.658661e-09 -410.09686 0 Loop time of 1.11106 on 1 procs for 1017 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 = -410.093528421 -410.096861152 -410.096861152 Force two-norm initial, final = 0.794752 4.86509e-12 Force max component initial, final = 0.744416 4.22647e-12 Final line search alpha, max atom move = 1 4.22647e-12 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95411 | 0.95411 | 0.95411 | 0.0 | 85.87 Neigh | 0.033153 | 0.033153 | 0.033153 | 0.0 | 2.98 Comm | 0.030352 | 0.030352 | 0.030352 | 0.0 | 2.73 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.02 Modify | 0.0010233 | 0.0010233 | 0.0010233 | 0.0 | 0.09 Other | | 0.09221 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 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 : 1262598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262598 -410.1675 -410.1675 -266.56731 197.36274 -89.400319 -907.66436 -410.1675 0 1262600 -410.16776 -410.16776 -84.230882 -135.88517 -144.07416 27.266689 -410.16776 0 1262700 -410.17116 -410.17116 16.245141 34.650885 -0.82774954 14.912287 -410.17116 0 1262800 -410.17118 -410.17118 0.68899031 0.62558992 0.77609933 0.66528168 -410.17118 0 1262900 -410.17118 -410.17118 0.065673451 0.070861633 0.030913316 0.095245402 -410.17118 0 1263000 -410.17118 -410.17118 9.7057052e-06 3.6932647e-05 3.4963402e-05 -4.2778933e-05 -410.17118 0 1263100 -410.17118 -410.17118 1.0355538e-08 3.9284873e-08 -6.4889009e-09 -1.7293566e-09 -410.17118 0 1263200 -410.17118 -410.17118 1.8466061e-08 2.6443662e-08 1.6647396e-09 2.7289782e-08 -410.17118 0 1263237 -410.17118 -410.17118 -4.3434225e-09 -7.1535175e-10 -3.4594631e-09 -8.8554527e-09 -410.17118 0 Loop time of 0.767947 on 1 procs for 639 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.167495234 -410.171180599 -410.171180599 Force two-norm initial, final = 0.829687 8.82737e-12 Force max component initial, final = 0.777145 7.58345e-12 Final line search alpha, max atom move = 1 7.58345e-12 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63178 | 0.63178 | 0.63178 | 0.0 | 82.27 Neigh | 0.035832 | 0.035832 | 0.035832 | 0.0 | 4.67 Comm | 0.034274 | 0.034274 | 0.034274 | 0.0 | 4.46 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00068188 | 0.00068188 | 0.00068188 | 0.0 | 0.09 Other | | 0.06524 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 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 : 1263237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263237 -410.24161 -410.24161 -219.20406 218.66675 -82.792475 -793.48646 -410.24161 0 1263300 -410.24469 -410.24469 21.04972 20.235561 21.893348 21.020252 -410.24469 0 1263400 -410.24478 -410.24478 1.6982512 -3.346624 0.91260168 7.528776 -410.24478 0 1263500 -410.24478 -410.24478 -0.0035854672 0.13011135 0.032243105 -0.17311086 -410.24478 0 1263600 -410.24478 -410.24478 0.014905375 0.012159595 0.010320616 0.022235915 -410.24478 0 1263700 -410.24478 -410.24478 9.4278743e-07 1.2379584e-06 1.1213673e-06 4.6903655e-07 -410.24478 0 1263743 -410.24478 -410.24478 -1.7984464e-08 -2.2509106e-08 -1.98572e-08 -1.1587085e-08 -410.24478 0 Loop time of 0.567115 on 1 procs for 506 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.241605967 -410.244782621 -410.244782621 Force two-norm initial, final = 0.739764 3.90629e-11 Force max component initial, final = 0.679217 1.92588e-11 Final line search alpha, max atom move = 1 1.92588e-11 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47293 | 0.47293 | 0.47293 | 0.0 | 83.39 Neigh | 0.027433 | 0.027433 | 0.027433 | 0.0 | 4.84 Comm | 0.016784 | 0.016784 | 0.016784 | 0.0 | 2.96 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00051689 | 0.00051689 | 0.00051689 | 0.0 | 0.09 Other | | 0.04934 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 1263743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263743 -410.30907 -410.30907 -152.42742 240.39837 -12.563374 -685.11727 -410.30907 0 1263800 -410.31139 -410.31139 4.9736865 42.881682 -18.546171 -9.4144509 -410.31139 0 1263900 -410.31152 -410.31152 -0.60406758 -7.676001 5.0322743 0.83152398 -410.31152 0 1264000 -410.31152 -410.31152 -1.1647431 -1.1900716 -0.60408302 -1.7000745 -410.31152 0 1264100 -410.31152 -410.31152 -0.39539918 -0.55949541 -0.24705511 -0.37964702 -410.31152 0 1264200 -410.31152 -410.31152 -0.022612384 -0.024960252 -0.023763594 -0.019113304 -410.31152 0 1264274 -410.31152 -410.31152 0.001380675 -0.0033234447 0.001754862 0.0057106076 -410.31152 0 Loop time of 0.574782 on 1 procs for 531 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 = -410.309072276 -410.311520457 -410.311520457 Force two-norm initial, final = 0.649072 6.44129e-06 Force max component initial, final = 0.586336 4.88826e-06 Final line search alpha, max atom move = 1 4.88826e-06 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4677 | 0.4677 | 0.4677 | 0.0 | 81.37 Neigh | 0.042513 | 0.042513 | 0.042513 | 0.0 | 7.40 Comm | 0.017276 | 0.017276 | 0.017276 | 0.0 | 3.01 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00049949 | 0.00049949 | 0.00049949 | 0.0 | 0.09 Other | | 0.04669 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 88 Dangerous builds = 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 : 1264274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264274 -410.36361 -410.36361 -105.91466 182.6572 -35.429484 -464.97171 -410.36361 0 1264300 -410.36495 -410.36495 -1.882759 -5.6882293 -82.796181 82.836134 -410.36495 0 1264400 -410.36507 -410.36507 -1.0390627 -4.0511792 -1.0281925 1.9621835 -410.36507 0 1264500 -410.36507 -410.36507 0.2571963 1.3122687 0.77614723 -1.3168271 -410.36507 0 1264600 -410.36507 -410.36507 -0.005980773 -0.03730451 0.10488133 -0.085519143 -410.36507 0 1264700 -410.36507 -410.36507 -0.0052625281 -0.0047323444 -0.0044164976 -0.0066387422 -410.36507 0 1264756 -410.36507 -410.36507 0.00029302717 0.00035894254 0.00043189502 8.8243945e-05 -410.36507 0 Loop time of 0.527811 on 1 procs for 482 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 = -410.363613138 -410.365071972 -410.365071972 Force two-norm initial, final = 0.453607 6.09294e-07 Force max component initial, final = 0.397872 3.69547e-07 Final line search alpha, max atom move = 1 3.69547e-07 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44445 | 0.44445 | 0.44445 | 0.0 | 84.21 Neigh | 0.021679 | 0.021679 | 0.021679 | 0.0 | 4.11 Comm | 0.015298 | 0.015298 | 0.015298 | 0.0 | 2.90 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.0005188 | 0.0005188 | 0.0005188 | 0.0 | 0.10 Other | | 0.04576 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 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 : 1264756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264756 -410.39873 -410.39873 -62.053116 105.04412 -16.344011 -274.85945 -410.39873 0 1264800 -410.39929 -410.39929 -11.982252 -28.524442 -9.9618117 2.5394974 -410.39929 0 1264900 -410.39932 -410.39932 -0.61467045 -1.0551751 0.077598779 -0.86643503 -410.39932 0 1265000 -410.39932 -410.39932 -0.054176605 0.02543712 0.051434544 -0.23940148 -410.39932 0 1265063 -410.39932 -410.39932 -0.006854849 -0.00043241973 -0.004933397 -0.01519873 -410.39932 0 Loop time of 0.32851 on 1 procs for 307 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.398727563 -410.399316405 -410.399316405 Force two-norm initial, final = 0.269294 3.19359e-05 Force max component initial, final = 0.235169 1.30052e-05 Final line search alpha, max atom move = 1 1.30052e-05 Iterations, force evaluations = 307 614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27122 | 0.27122 | 0.27122 | 0.0 | 82.56 Neigh | 0.019568 | 0.019568 | 0.019568 | 0.0 | 5.96 Comm | 0.0097947 | 0.0097947 | 0.0097947 | 0.0 | 2.98 Output | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.02 Modify | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.10 Other | | 0.02755 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1265063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265063 -410.41 -410.41 10.560842 30.009184 19.796716 -18.123374 -410.41 0 1265100 -410.41004 -410.41004 -0.094001595 -0.1344418 0.15085233 -0.29841531 -410.41004 0 1265200 -410.41004 -410.41004 0.57728101 0.91624613 0.38176012 0.43383679 -410.41004 0 1265300 -410.41004 -410.41004 -0.15912232 -0.33112776 -0.028935161 -0.11730403 -410.41004 0 1265400 -410.41004 -410.41004 -0.11262098 -0.22455919 0.019225245 -0.132529 -410.41004 0 1265500 -410.41004 -410.41004 0.012547099 0.010075864 0.014056735 0.013508698 -410.41004 0 1265600 -410.41004 -410.41004 5.9226015e-06 1.1138456e-05 -1.8060194e-06 8.4353683e-06 -410.41004 0 Loop time of 0.563006 on 1 procs for 537 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.410003626 -410.41004021 -410.41004021 Force two-norm initial, final = 0.0453472 2.08912e-08 Force max component initial, final = 0.0256739 9.52922e-09 Final line search alpha, max atom move = 1 9.52922e-09 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49363 | 0.49363 | 0.49363 | 0.0 | 87.68 Neigh | 0.0034728 | 0.0034728 | 0.0034728 | 0.0 | 0.62 Comm | 0.015237 | 0.015237 | 0.015237 | 0.0 | 2.71 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00055337 | 0.00055337 | 0.00055337 | 0.0 | 0.10 Other | | 0.05002 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1265600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265600 -410.39575 -410.39575 2.3509056 -103.18674 36.765351 73.474109 -410.39575 0 1265700 -410.39584 -410.39584 0.41784449 0.47678304 0.34668347 0.43006695 -410.39584 0 1265800 -410.39584 -410.39584 0.44952253 0.48248486 0.27228759 0.59379515 -410.39584 0 1265900 -410.39584 -410.39584 0.21780443 0.43427124 -0.043512382 0.26265444 -410.39584 0 1266000 -410.39584 -410.39584 -0.10181943 0.027209201 -0.15792911 -0.17473839 -410.39584 0 1266098 -410.39584 -410.39584 0.00037844387 0.00081184601 -0.00024470754 0.00056819314 -410.39584 0 Loop time of 0.530808 on 1 procs for 498 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.39575062 -410.395842972 -410.395842972 Force two-norm initial, final = 0.120199 1.09136e-06 Force max component initial, final = 0.0882805 6.94638e-07 Final line search alpha, max atom move = 1 6.94638e-07 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45905 | 0.45905 | 0.45905 | 0.0 | 86.48 Neigh | 0.0089049 | 0.0089049 | 0.0089049 | 0.0 | 1.68 Comm | 0.01481 | 0.01481 | 0.01481 | 0.0 | 2.79 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00054812 | 0.00054812 | 0.00054812 | 0.0 | 0.10 Other | | 0.0474 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 18 Dangerous builds = 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 : 1266098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266098 -410.35944 -410.35944 29.171016 -225.02929 21.658838 290.88349 -410.35944 0 1266100 -410.3595 -410.3595 83.563001 118.71955 95.563125 36.406332 -410.3595 0 1266200 -410.36006 -410.36006 -8.8437117 -8.9934576 -16.621684 -0.91599394 -410.36006 0 1266300 -410.36006 -410.36006 0.08196766 -0.12374961 -0.16680057 0.53645315 -410.36006 0 1266400 -410.36006 -410.36006 -0.0039361195 -0.11234183 -0.0099118912 0.11044536 -410.36006 0 1266500 -410.36006 -410.36006 -0.0015308295 -0.0023255698 0.0052663287 -0.0075332474 -410.36006 0 1266600 -410.36006 -410.36006 0.0033173709 0.003529129 0.002890386 0.0035325977 -410.36006 0 1266700 -410.36006 -410.36006 -2.5348697e-07 -5.3799779e-07 -5.1628739e-07 2.9382428e-07 -410.36006 0 1266800 -410.36006 -410.36006 2.0228561e-08 2.8619504e-08 9.9896491e-09 2.207653e-08 -410.36006 0 1266900 -410.36006 -410.36006 -2.577054e-09 -2.8507977e-09 2.1174236e-09 -6.9977879e-09 -410.36006 0 1266941 -410.36006 -410.36006 -1.6829636e-09 -2.76023e-09 -3.3697321e-09 1.0810714e-09 -410.36006 0 Loop time of 0.880495 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 = -410.359440846 -410.36006357 -410.36006357 Force two-norm initial, final = 0.331138 4.17716e-12 Force max component initial, final = 0.248866 2.88292e-12 Final line search alpha, max atom move = 1 2.88292e-12 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7576 | 0.7576 | 0.7576 | 0.0 | 86.04 Neigh | 0.019328 | 0.019328 | 0.019328 | 0.0 | 2.20 Comm | 0.024699 | 0.024699 | 0.024699 | 0.0 | 2.81 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.00088477 | 0.00088477 | 0.00088477 | 0.0 | 0.10 Other | | 0.07781 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 38 Dangerous builds = 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 : 1266941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266941 -410.30606 -410.30606 122.96028 -232.30994 92.589601 508.60117 -410.30606 0 1267000 -410.30755 -410.30755 6.7030955 -0.72797351 -5.7091431 26.546403 -410.30755 0 1267100 -410.30759 -410.30759 -0.17743368 -0.03837066 -0.30809827 -0.1858321 -410.30759 0 1267200 -410.30759 -410.30759 -0.015666175 -0.020899182 -0.029080608 0.0029812656 -410.30759 0 1267300 -410.30759 -410.30759 -0.019265934 -0.01945778 -0.019396243 -0.018943779 -410.30759 0 1267400 -410.30759 -410.30759 8.0129038e-05 4.2367744e-05 -0.00022248009 0.00042049946 -410.30759 0 1267500 -410.30759 -410.30759 -8.4172294e-06 -9.8801687e-06 -6.2161607e-06 -9.1553587e-06 -410.30759 0 1267600 -410.30759 -410.30759 1.7218491e-08 8.7278052e-08 -7.101106e-10 -3.4912469e-08 -410.30759 0 1267662 -410.30759 -410.30759 -2.9206899e-09 -2.7676027e-09 -6.5017116e-09 5.0724444e-10 -410.30759 0 Loop time of 0.779092 on 1 procs for 721 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 = -410.30606389 -410.307591952 -410.307591952 Force two-norm initial, final = 0.510704 8.1608e-12 Force max component initial, final = 0.435151 5.56283e-12 Final line search alpha, max atom move = 1 5.56283e-12 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6633 | 0.6633 | 0.6633 | 0.0 | 85.14 Neigh | 0.023715 | 0.023715 | 0.023715 | 0.0 | 3.04 Comm | 0.022571 | 0.022571 | 0.022571 | 0.0 | 2.90 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00081873 | 0.00081873 | 0.00081873 | 0.0 | 0.11 Other | | 0.06856 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 1267662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267662 -410.24164 -410.24164 200.15833 -256.29277 126.41234 730.35541 -410.24164 0 1267700 -410.24408 -410.24408 -101.16316 -129.48424 -127.86278 -46.142459 -410.24408 0 1267800 -410.24417 -410.24417 0.058819677 -0.040972878 0.34204125 -0.12460934 -410.24417 0 1267900 -410.24417 -410.24417 0.10146094 0.14846796 0.073050161 0.082864706 -410.24417 0 1267982 -410.24417 -410.24417 -0.018483637 0.00026115303 -0.021629469 -0.034082596 -410.24417 0 Loop time of 0.35677 on 1 procs for 320 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.241635737 -410.244172595 -410.244172595 Force two-norm initial, final = 0.700699 3.4712e-05 Force max component initial, final = 0.624945 2.91585e-05 Final line search alpha, max atom move = 1 2.91585e-05 Iterations, force evaluations = 320 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28916 | 0.28916 | 0.28916 | 0.0 | 81.05 Neigh | 0.026424 | 0.026424 | 0.026424 | 0.0 | 7.41 Comm | 0.011003 | 0.011003 | 0.011003 | 0.0 | 3.08 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.02 Modify | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.09 Other | | 0.0298 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1267982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267982 -410.17324 -410.17324 216.56006 -268.74971 130.30522 788.12468 -410.17324 0 1268000 -410.17578 -410.17578 -97.860187 -70.760308 -126.76518 -96.055072 -410.17578 0 1268100 -410.17614 -410.17614 5.4414572 3.7797086 3.280907 9.2637559 -410.17614 0 1268200 -410.17614 -410.17614 1.1229618 1.2211355 0.72900189 1.4187482 -410.17614 0 1268300 -410.17614 -410.17614 0.3307342 -0.35558929 0.27779528 1.0699966 -410.17614 0 1268400 -410.17614 -410.17614 -0.0040790449 -0.023127184 -0.001360921 0.01225097 -410.17614 0 1268500 -410.17614 -410.17614 -0.00028659066 0.011576063 -0.019797336 0.0073615007 -410.17614 0 1268600 -410.17614 -410.17614 0.00045794079 0.00081060927 0.00051466742 4.8545671e-05 -410.17614 0 1268700 -410.17614 -410.17614 5.5635477e-07 2.2465408e-06 -1.3168908e-06 7.394143e-07 -410.17614 0 1268800 -410.17614 -410.17614 4.2401438e-09 5.5550429e-10 3.028034e-09 9.1368931e-09 -410.17614 0 1268855 -410.17614 -410.17614 -1.7789245e-09 6.9578176e-10 -1.7752726e-09 -4.2572828e-09 -410.17614 0 Loop time of 0.893846 on 1 procs for 873 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.173240897 -410.176138016 -410.176138016 Force two-norm initial, final = 0.753059 4.22549e-12 Force max component initial, final = 0.674489 3.64283e-12 Final line search alpha, max atom move = 1 3.64283e-12 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76811 | 0.76811 | 0.76811 | 0.0 | 85.93 Neigh | 0.022348 | 0.022348 | 0.022348 | 0.0 | 2.50 Comm | 0.025079 | 0.025079 | 0.025079 | 0.0 | 2.81 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.02 Modify | 0.00086904 | 0.00086904 | 0.00086904 | 0.0 | 0.10 Other | | 0.07727 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1268855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268855 -410.1062 -410.1062 215.78221 -261.6792 125.06804 783.95779 -410.1062 0 1268900 -410.10891 -410.10891 -6.2830611 -1.8838065 -6.4730226 -10.492354 -410.10891 0 1269000 -410.109 -410.109 1.6092833 3.6890387 2.0431298 -0.90431856 -410.109 0 1269100 -410.109 -410.109 -0.27890558 -1.7495653 1.2356069 -0.32275826 -410.109 0 1269200 -410.109 -410.109 -0.0072800929 0.41037603 -0.65448663 0.22227033 -410.109 0 1269300 -410.109 -410.109 0.00015881829 -6.2713043e-05 -0.0039763886 0.0045155565 -410.109 0 1269400 -410.109 -410.109 -4.2596831e-06 -1.8654893e-05 1.8288847e-05 -1.2413003e-05 -410.109 0 1269500 -410.109 -410.109 -3.6836513e-08 -4.1565338e-07 -1.3893177e-07 4.4407561e-07 -410.109 0 1269505 -410.109 -410.109 -9.8030185e-08 -7.7582793e-08 -1.3736002e-07 -7.9147741e-08 -410.109 0 Loop time of 0.673449 on 1 procs for 650 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.106201063 -410.10900363 -410.10900363 Force two-norm initial, final = 0.746487 2.1907e-10 Force max component initial, final = 0.671049 1.1759e-10 Final line search alpha, max atom move = 1 1.1759e-10 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57609 | 0.57609 | 0.57609 | 0.0 | 85.54 Neigh | 0.019868 | 0.019868 | 0.019868 | 0.0 | 2.95 Comm | 0.018744 | 0.018744 | 0.018744 | 0.0 | 2.78 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00064898 | 0.00064898 | 0.00064898 | 0.0 | 0.10 Other | | 0.05796 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 42 Dangerous builds = 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 : 1269505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269505 -410.04477 -410.04477 223.6189 -194.43581 122.50232 742.79019 -410.04477 0 1269600 -410.04721 -410.04721 0.23591484 -17.600865 50.371675 -32.063065 -410.04721 0 1269700 -410.04724 -410.04724 2.0720838 2.5413752 2.7414222 0.93345392 -410.04724 0 1269800 -410.04724 -410.04724 0.03054612 0.004589839 0.025426237 0.061622285 -410.04724 0 1269900 -410.04724 -410.04724 0.00077866973 0.0020525143 0.0018576356 -0.0015741407 -410.04724 0 1270000 -410.04724 -410.04724 -1.4583392e-08 -1.0602642e-07 -2.5222889e-07 3.1450514e-07 -410.04724 0 1270076 -410.04724 -410.04724 3.8450809e-08 2.6366284e-08 1.2142926e-07 -3.2443115e-08 -410.04724 0 Loop time of 0.612883 on 1 procs for 571 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.044774022 -410.047238209 -410.047238209 Force two-norm initial, final = 0.69488 1.1049e-10 Force max component initial, final = 0.635933 1.03976e-10 Final line search alpha, max atom move = 1 1.03976e-10 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50635 | 0.50635 | 0.50635 | 0.0 | 82.62 Neigh | 0.036125 | 0.036125 | 0.036125 | 0.0 | 5.89 Comm | 0.018135 | 0.018135 | 0.018135 | 0.0 | 2.96 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.10 Other | | 0.05159 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 77 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1270076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270076 -409.99303 -409.99303 193.76873 -165.99475 103.13163 644.1693 -409.99303 0 1270100 -409.99465 -409.99465 134.45596 221.32602 166.20938 15.832472 -409.99465 0 1270200 -409.99486 -409.99486 4.328396 5.1524851 3.9134553 3.9192474 -409.99486 0 1270300 -409.99486 -409.99486 1.4693833 0.11270812 3.0774851 1.2179568 -409.99486 0 1270400 -409.99486 -409.99486 0.095083176 0.048582266 0.28318642 -0.046519153 -409.99486 0 1270500 -409.99486 -409.99486 0.00039550399 0.0032864637 0.005585234 -0.0076851858 -409.99486 0 1270600 -409.99486 -409.99486 0.00011727792 8.2215104e-05 -0.00019067469 0.00046029335 -409.99486 0 1270700 -409.99486 -409.99486 6.0103729e-07 7.3545663e-07 2.4350937e-07 8.2414587e-07 -409.99486 0 1270800 -409.99486 -409.99486 -2.7177171e-08 -3.6369266e-08 3.2419902e-08 -7.758215e-08 -409.99486 0 1270894 -409.99486 -409.99486 -3.2428757e-10 2.7034274e-09 1.5363389e-10 -3.829924e-09 -409.99486 0 Loop time of 0.869847 on 1 procs for 818 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.993029634 -409.994864946 -409.994864946 Force two-norm initial, final = 0.601365 6.11963e-12 Force max component initial, final = 0.551611 3.27931e-12 Final line search alpha, max atom move = 1 3.27931e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73931 | 0.73931 | 0.73931 | 0.0 | 84.99 Neigh | 0.02906 | 0.02906 | 0.02906 | 0.0 | 3.34 Comm | 0.024951 | 0.024951 | 0.024951 | 0.0 | 2.87 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00081849 | 0.00081849 | 0.00081849 | 0.0 | 0.09 Other | | 0.07557 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 65 Dangerous builds = 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 : 1270894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270894 -409.95167 -409.95167 140.02219 -162.26194 74.256043 508.07248 -409.95167 0 1270900 -409.95246 -409.95246 20.064943 99.184279 26.625098 -65.614547 -409.95246 0 1271000 -409.9528 -409.9528 -2.5149358 -9.9504163 -5.0604321 7.4660409 -409.9528 0 1271100 -409.9528 -409.9528 1.9639718 2.0383458 3.2556433 0.59792626 -409.9528 0 1271200 -409.9528 -409.9528 -0.36508563 -1.0471504 -1.0086936 0.96058712 -409.9528 0 1271300 -409.9528 -409.9528 -0.13302725 -0.081232958 -0.18334094 -0.13450786 -409.9528 0 1271400 -409.9528 -409.9528 -0.00025558942 -0.00028157751 2.2474517e-05 -0.00050766526 -409.9528 0 1271500 -409.9528 -409.9528 6.5391361e-06 -3.6776945e-05 7.6192234e-05 -1.9797881e-05 -409.9528 0 1271600 -409.9528 -409.9528 -6.4213815e-07 -6.5785401e-07 -7.0535608e-07 -5.6320438e-07 -409.9528 0 1271700 -409.9528 -409.9528 5.7135711e-09 1.5430273e-08 -5.2237452e-08 5.3947892e-08 -409.9528 0 1271800 -409.9528 -409.9528 1.9188403e-09 2.0682312e-09 4.7377157e-09 -1.0494259e-09 -409.9528 0 1271900 -409.9528 -409.9528 -3.3701724e-09 -1.8850827e-09 -3.2228263e-09 -5.0026082e-09 -409.9528 0 1271989 -409.9528 -409.9528 6.6479301e-09 5.0264404e-09 7.9832077e-09 6.9341423e-09 -409.9528 0 Loop time of 1.17966 on 1 procs for 1095 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.951666641 -409.952800418 -409.952800418 Force two-norm initial, final = 0.480212 1.01021e-11 Force max component initial, final = 0.435147 6.83802e-12 Final line search alpha, max atom move = 1 6.83802e-12 Iterations, force evaluations = 1095 2190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0108 | 1.0108 | 1.0108 | 0.0 | 85.69 Neigh | 0.030266 | 0.030266 | 0.030266 | 0.0 | 2.57 Comm | 0.033235 | 0.033235 | 0.033235 | 0.0 | 2.82 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.02 Modify | 0.0011475 | 0.0011475 | 0.0011475 | 0.0 | 0.10 Other | | 0.104 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 61 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 : 1271989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271989 -409.92145 -409.92145 104.05814 -108.628 53.304967 367.49744 -409.92145 0 1272000 -409.92194 -409.92194 -20.094321 2.3208721 -3.0246364 -59.5792 -409.92194 0 1272100 -409.92204 -409.92204 1.257849 6.045243 1.2897683 -3.5614643 -409.92204 0 1272200 -409.92204 -409.92204 -0.022084195 -0.029994161 -0.024073378 -0.012185045 -409.92204 0 1272300 -409.92204 -409.92204 -0.0010191909 0.037571949 -0.042869005 0.0022394835 -409.92204 0 1272400 -409.92204 -409.92204 -9.2927735e-05 -0.00022487258 -1.2502097e-05 -4.1408525e-05 -409.92204 0 1272500 -409.92204 -409.92204 2.6915637e-09 -1.7160504e-09 -1.5079189e-08 2.486993e-08 -409.92204 0 1272600 -409.92204 -409.92204 1.2249645e-08 7.2858695e-10 3.4860079e-08 1.1602685e-09 -409.92204 0 1272625 -409.92204 -409.92204 -1.2669507e-10 -3.3526408e-09 4.2888542e-09 -1.3162986e-09 -409.92204 0 Loop time of 0.699303 on 1 procs for 636 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.921449157 -409.92204141 -409.92204141 Force two-norm initial, final = 0.34521 8.96772e-12 Force max component initial, final = 0.314791 3.67403e-12 Final line search alpha, max atom move = 1 3.67403e-12 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59612 | 0.59612 | 0.59612 | 0.0 | 85.25 Neigh | 0.019937 | 0.019937 | 0.019937 | 0.0 | 2.85 Comm | 0.020089 | 0.020089 | 0.020089 | 0.0 | 2.87 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.03 Modify | 0.00070238 | 0.00070238 | 0.00070238 | 0.0 | 0.10 Other | | 0.06227 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1272625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272625 -409.90376 -409.90376 129.70613 1.381738 51.089188 336.64745 -409.90376 0 1272700 -409.90411 -409.90411 -1.3827477 6.3457833 -7.5163486 -2.9776779 -409.90411 0 1272800 -409.90412 -409.90412 -4.1513238 -4.6043502 -2.4740437 -5.3755774 -409.90412 0 1272900 -409.90412 -409.90412 0.14778982 0.50458659 0.066182707 -0.12739983 -409.90412 0 1273000 -409.90412 -409.90412 0.0065570186 0.011379193 0.0070912404 0.0012006218 -409.90412 0 1273100 -409.90412 -409.90412 0.004334833 0.0066940656 0.0023864037 0.0039240297 -409.90412 0 1273200 -409.90412 -409.90412 2.259701e-06 1.617802e-06 1.7599468e-06 3.4013542e-06 -409.90412 0 1273270 -409.90412 -409.90412 1.0630925e-07 -1.7395603e-07 2.9396773e-07 1.9891604e-07 -409.90412 0 Loop time of 0.654196 on 1 procs for 645 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.903764075 -409.90412401 -409.90412401 Force two-norm initial, final = 0.299229 4.42714e-10 Force max component initial, final = 0.288394 2.51861e-10 Final line search alpha, max atom move = 1 2.51861e-10 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55738 | 0.55738 | 0.55738 | 0.0 | 85.20 Neigh | 0.020647 | 0.020647 | 0.020647 | 0.0 | 3.16 Comm | 0.018692 | 0.018692 | 0.018692 | 0.0 | 2.86 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00060964 | 0.00060964 | 0.00060964 | 0.0 | 0.09 Other | | 0.05676 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1273270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273270 -409.90014 -409.90014 86.417132 53.084114 29.538359 176.62892 -409.90014 0 1273300 -409.90027 -409.90027 5.9658255 -40.650607 21.187078 37.361006 -409.90027 0 1273400 -409.90029 -409.90029 -1.2845749 -0.57483967 -0.75075578 -2.5281292 -409.90029 0 1273500 -409.90029 -409.90029 -2.112428 -1.1391718 -0.79261075 -4.4055013 -409.90029 0 1273600 -409.90029 -409.90029 -0.32850035 0.0011657351 -1.0042997 0.017632881 -409.90029 0 1273700 -409.90029 -409.90029 0.0031402791 0.017580705 0.011780117 -0.019939985 -409.90029 0 1273800 -409.90029 -409.90029 0.00056035135 -0.0010083364 0.0020278225 0.00066156791 -409.90029 0 1273900 -409.90029 -409.90029 5.601796e-06 -6.4880773e-05 7.4328054e-05 7.3581077e-06 -409.90029 0 1273936 -409.90029 -409.90029 7.7726276e-06 8.6642059e-06 8.7421005e-06 5.9115764e-06 -409.90029 0 Loop time of 0.751504 on 1 procs for 666 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 = -409.900143267 -409.900293578 -409.900293578 Force two-norm initial, final = 0.164083 1.43987e-08 Force max component initial, final = 0.151329 7.49052e-09 Final line search alpha, max atom move = 1 7.49052e-09 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6472 | 0.6472 | 0.6472 | 0.0 | 86.12 Neigh | 0.019407 | 0.019407 | 0.019407 | 0.0 | 2.58 Comm | 0.020326 | 0.020326 | 0.020326 | 0.0 | 2.70 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00070834 | 0.00070834 | 0.00070834 | 0.0 | 0.09 Other | | 0.06372 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 1273936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273936 -409.90939 -409.90939 -63.765363 -37.849505 -19.716833 -133.72975 -409.90939 0 1274000 -409.90948 -409.90948 0.64438054 -1.8648624 -0.10419038 3.9021944 -409.90948 0 1274100 -409.90948 -409.90948 -0.11049752 -0.1641857 -0.3542631 0.18695626 -409.90948 0 1274200 -409.90948 -409.90948 -0.21137414 -0.26961921 0.02868727 -0.39319048 -409.90948 0 1274300 -409.90948 -409.90948 -0.0024423983 0.0031267949 -0.0079970448 -0.0024569449 -409.90948 0 1274400 -409.90948 -409.90948 -5.1967694e-05 -7.5150844e-05 -5.4907828e-05 -2.584441e-05 -409.90948 0 1274500 -409.90948 -409.90948 -4.7034558e-08 1.0430436e-06 1.6066837e-06 -2.7908309e-06 -409.90948 0 1274600 -409.90948 -409.90948 -3.5242813e-08 -1.1695784e-08 -3.5722156e-08 -5.8310499e-08 -409.90948 0 1274686 -409.90948 -409.90948 7.9539994e-09 1.7135707e-08 1.1738631e-08 -5.0123401e-09 -409.90948 0 Loop time of 0.805464 on 1 procs for 750 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.909391697 -409.909479564 -409.909479564 Force two-norm initial, final = 0.125547 1.8729e-11 Force max component initial, final = 0.114582 1.46817e-11 Final line search alpha, max atom move = 1 1.46817e-11 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70175 | 0.70175 | 0.70175 | 0.0 | 87.12 Neigh | 0.0073128 | 0.0073128 | 0.0073128 | 0.0 | 0.91 Comm | 0.022191 | 0.022191 | 0.022191 | 0.0 | 2.76 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00081372 | 0.00081372 | 0.00081372 | 0.0 | 0.10 Other | | 0.07326 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 14 Dangerous builds = 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 : 1274686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274686 -409.93166 -409.93166 -84.771651 52.338955 -39.90766 -266.74625 -409.93166 0 1274700 -409.93194 -409.93194 -22.674568 14.637864 -83.704843 1.0432741 -409.93194 0 1274800 -409.93199 -409.93199 -1.686219 -2.6843442 0.35715489 -2.7314676 -409.93199 0 1274900 -409.93199 -409.93199 0.18135858 -0.15719298 0.1681335 0.53313521 -409.93199 0 1275000 -409.93199 -409.93199 0.041814746 -0.14418746 -0.024221384 0.29385308 -409.93199 0 1275100 -409.93199 -409.93199 -0.009801964 0.0063258998 -0.053396806 0.017665014 -409.93199 0 1275200 -409.93199 -409.93199 -8.2242629e-05 -0.00080016646 0.00029028036 0.00026315821 -409.93199 0 1275300 -409.93199 -409.93199 -9.6421106e-08 -1.5418496e-06 -1.4680414e-06 2.7206277e-06 -409.93199 0 1275302 -409.93199 -409.93199 -2.1406994e-05 7.7906408e-06 -4.3808772e-05 -2.820285e-05 -409.93199 0 Loop time of 0.676375 on 1 procs for 616 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.93165625 -409.931988229 -409.931988229 Force two-norm initial, final = 0.245658 4.54961e-08 Force max component initial, final = 0.228541 3.75314e-08 Final line search alpha, max atom move = 1 3.75314e-08 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57829 | 0.57829 | 0.57829 | 0.0 | 85.50 Neigh | 0.017208 | 0.017208 | 0.017208 | 0.0 | 2.54 Comm | 0.019274 | 0.019274 | 0.019274 | 0.0 | 2.85 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00067568 | 0.00067568 | 0.00067568 | 0.0 | 0.10 Other | | 0.06079 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1275302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275302 -409.9654 -409.9654 -107.56282 128.45878 -58.59704 -392.55019 -409.9654 0 1275400 -409.96612 -409.96612 -6.3155874 -6.8200281 -2.0337481 -10.092986 -409.96612 0 1275500 -409.96614 -409.96614 -1.8083553 -0.50124785 -1.4494046 -3.4744133 -409.96614 0 1275600 -409.96614 -409.96614 -1.3092868 -0.98564493 -0.47485999 -2.4673555 -409.96614 0 1275700 -409.96614 -409.96614 0.012582117 -0.00039537926 0.0036531644 0.034488565 -409.96614 0 1275778 -409.96614 -409.96614 -0.00059585268 -0.000114184 -0.00042841081 -0.0012449632 -409.96614 0 Loop time of 0.572746 on 1 procs for 476 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.965402938 -409.966136314 -409.966136314 Force two-norm initial, final = 0.372169 3.76113e-06 Force max component initial, final = 0.336298 1.06663e-06 Final line search alpha, max atom move = 1 1.06663e-06 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46977 | 0.46977 | 0.46977 | 0.0 | 82.02 Neigh | 0.032645 | 0.032645 | 0.032645 | 0.0 | 5.70 Comm | 0.017476 | 0.017476 | 0.017476 | 0.0 | 3.05 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00053334 | 0.00053334 | 0.00053334 | 0.0 | 0.09 Other | | 0.05222 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 60 Dangerous builds = 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 : 1275778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275778 -410.00965 -410.00965 -140.16066 171.85044 -78.214584 -514.11785 -410.00965 0 1275800 -410.01082 -410.01082 75.802132 171.88207 140.247 -84.722671 -410.01082 0 1275900 -410.01092 -410.01092 8.5207255 9.8673774 1.7869477 13.907851 -410.01092 0 1276000 -410.01092 -410.01092 -0.016346062 -1.5582671 0.63186993 0.87735902 -410.01092 0 1276100 -410.01092 -410.01092 0.29690048 0.1377885 0.40745975 0.3454532 -410.01092 0 1276200 -410.01092 -410.01092 -0.004676449 0.012027223 -0.019049449 -0.0070071211 -410.01092 0 1276300 -410.01092 -410.01092 -7.3460135e-05 0.00012388215 0.0011665047 -0.0015107673 -410.01092 0 1276400 -410.01092 -410.01092 -1.92697e-06 -2.7691645e-06 -3.3208757e-06 3.0913031e-07 -410.01092 0 1276500 -410.01092 -410.01092 -2.2317018e-08 4.0185252e-08 2.7280496e-08 -1.344168e-07 -410.01092 0 1276600 -410.01092 -410.01092 1.9145732e-09 6.9472278e-09 8.0815971e-09 -9.2851053e-09 -410.01092 0 Loop time of 0.98282 on 1 procs for 822 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 = -410.009649081 -410.010923337 -410.010923337 Force two-norm initial, final = 0.488608 1.26669e-11 Force max component initial, final = 0.440397 7.95441e-12 Final line search alpha, max atom move = 1 7.95441e-12 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83005 | 0.83005 | 0.83005 | 0.0 | 84.46 Neigh | 0.029125 | 0.029125 | 0.029125 | 0.0 | 2.96 Comm | 0.029758 | 0.029758 | 0.029758 | 0.0 | 3.03 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.00099802 | 0.00099802 | 0.00099802 | 0.0 | 0.10 Other | | 0.0927 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1276600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276600 -410.06355 -410.06355 -208.76532 125.51625 -110.84135 -640.97084 -410.06355 0 1276700 -410.06555 -410.06555 -4.27497 -19.732226 19.115904 -12.208588 -410.06555 0 1276800 -410.06557 -410.06557 -0.92579511 0.75627909 -2.8515018 -0.68216261 -410.06557 0 1276900 -410.06557 -410.06557 -0.68952247 -1.5823156 -1.281918 0.79566613 -410.06557 0 1277000 -410.06557 -410.06557 -0.001662259 -0.00047617859 -0.017751377 0.013240779 -410.06557 0 1277100 -410.06557 -410.06557 0.00220279 0.0054556434 -0.00092931903 0.0020820455 -410.06557 0 1277200 -410.06557 -410.06557 -0.0015248146 0.0020678901 -0.001881702 -0.0047606318 -410.06557 0 1277300 -410.06557 -410.06557 -1.6059524e-05 1.3442067e-05 -4.7736026e-05 -1.3884612e-05 -410.06557 0 1277400 -410.06557 -410.06557 -2.8294732e-08 3.4915555e-08 -3.792973e-08 -8.1870021e-08 -410.06557 0 1277500 -410.06557 -410.06557 -3.6831346e-08 -5.8203495e-08 -5.1815133e-08 -4.7540897e-10 -410.06557 0 1277556 -410.06557 -410.06557 2.0072333e-09 3.7378969e-09 4.8288786e-09 -2.5450757e-09 -410.06557 0 Loop time of 1.13397 on 1 procs for 956 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 = -410.063549325 -410.065565916 -410.065565916 Force two-norm initial, final = 0.592691 6.13423e-12 Force max component initial, final = 0.548982 4.1352e-12 Final line search alpha, max atom move = 1 4.1352e-12 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94186 | 0.94186 | 0.94186 | 0.0 | 83.06 Neigh | 0.052146 | 0.052146 | 0.052146 | 0.0 | 4.60 Comm | 0.034286 | 0.034286 | 0.034286 | 0.0 | 3.02 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.02 Modify | 0.0011261 | 0.0011261 | 0.0011261 | 0.0 | 0.10 Other | | 0.1043 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 98 Dangerous builds = 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 : 1277556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277556 -410.12574 -410.12574 -199.51272 221.66916 -109.13969 -711.06764 -410.12574 0 1277600 -410.12827 -410.12827 0.92475303 9.5867871 -19.649458 12.83693 -410.12827 0 1277700 -410.12838 -410.12838 -2.2284373 -8.4427525 -0.70143286 2.4588735 -410.12838 0 1277800 -410.12838 -410.12838 2.6605703 5.2281272 2.8619691 -0.10838553 -410.12838 0 1277900 -410.12838 -410.12838 -0.092455579 -1.1123999 1.3272243 -0.49219116 -410.12838 0 1278000 -410.12838 -410.12838 -0.0091001792 -0.0087912057 -0.010453006 -0.0080563259 -410.12838 0 1278100 -410.12838 -410.12838 -0.00084106528 -0.00083981819 -0.00045435306 -0.0012290246 -410.12838 0 1278200 -410.12838 -410.12838 -2.2488101e-06 1.0628658e-06 -3.1955441e-05 2.4146145e-05 -410.12838 0 1278300 -410.12838 -410.12838 -3.8907311e-08 7.9938837e-07 4.0551082e-08 -9.5666138e-07 -410.12838 0 1278370 -410.12838 -410.12838 -1.0092837e-08 -7.7440419e-09 -1.9064033e-08 -3.4704358e-09 -410.12838 0 Loop time of 0.947469 on 1 procs for 814 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 = -410.125740904 -410.128382293 -410.128382293 Force two-norm initial, final = 0.671224 1.83911e-11 Force max component initial, final = 0.608895 1.6322e-11 Final line search alpha, max atom move = 1 1.6322e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79686 | 0.79686 | 0.79686 | 0.0 | 84.10 Neigh | 0.033209 | 0.033209 | 0.033209 | 0.0 | 3.51 Comm | 0.028486 | 0.028486 | 0.028486 | 0.0 | 3.01 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00093102 | 0.00093102 | 0.00093102 | 0.0 | 0.10 Other | | 0.08781 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1278370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278370 -410.19313 -410.19313 -207.80133 238.49159 -115.43558 -746.46 -410.19313 0 1278400 -410.1959 -410.1959 30.447028 14.359662 61.921749 15.059671 -410.1959 0 1278500 -410.19608 -410.19608 -15.277256 -16.736249 -9.207022 -19.888496 -410.19608 0 1278600 -410.19609 -410.19609 -0.51665332 -0.82535207 -0.3157846 -0.4088233 -410.19609 0 1278700 -410.19609 -410.19609 -0.0094769995 -0.069176339 -0.012073378 0.052818718 -410.19609 0 1278764 -410.19609 -410.19609 -0.00038607493 -0.00033476318 -0.00085099188 2.7530269e-05 -410.19609 0 Loop time of 0.505917 on 1 procs for 394 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 = -410.193132579 -410.196086981 -410.196086981 Force two-norm initial, final = 0.706366 9.12466e-06 Force max component initial, final = 0.63906 2.20648e-06 Final line search alpha, max atom move = 1 2.20648e-06 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3939 | 0.3939 | 0.3939 | 0.0 | 77.86 Neigh | 0.051342 | 0.051342 | 0.051342 | 0.0 | 10.15 Comm | 0.016425 | 0.016425 | 0.016425 | 0.0 | 3.25 Output | 8.8453e-05 | 8.8453e-05 | 8.8453e-05 | 0.0 | 0.02 Modify | 0.00045443 | 0.00045443 | 0.00045443 | 0.0 | 0.09 Other | | 0.04371 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 92 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1278764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278764 -410.26119 -410.26119 -194.06477 247.74466 -115.18981 -714.74915 -410.26119 0 1278800 -410.2637 -410.2637 63.547626 113.9834 26.335498 50.323975 -410.2637 0 1278900 -410.26381 -410.26381 -0.29150514 5.5606957 -5.1065593 -1.3286518 -410.26381 0 1279000 -410.26382 -410.26382 -0.09344292 0.2041993 -0.39557099 -0.088957069 -410.26382 0 1279100 -410.26382 -410.26382 -0.22210849 -0.12836077 -0.36643591 -0.1715288 -410.26382 0 1279200 -410.26382 -410.26382 -0.062637371 -0.082131225 -0.043869853 -0.061911034 -410.26382 0 1279300 -410.26382 -410.26382 0.0014640069 0.0017272905 0.00024535401 0.0024193761 -410.26382 0 1279400 -410.26382 -410.26382 -1.4157408e-06 2.8243622e-06 -5.2060633e-08 -7.019524e-06 -410.26382 0 1279500 -410.26382 -410.26382 -5.1353338e-07 -6.5049663e-07 2.3254268e-06 -3.2155303e-06 -410.26382 0 1279600 -410.26382 -410.26382 5.2687948e-08 4.550814e-08 7.655898e-08 3.5996723e-08 -410.26382 0 1279608 -410.26382 -410.26382 9.9447977e-09 9.5321739e-09 5.21019e-09 1.5092029e-08 -410.26382 0 Loop time of 0.986125 on 1 procs for 844 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 = -410.261190504 -410.263815924 -410.263815924 Force two-norm initial, final = 0.683264 1.72313e-11 Force max component initial, final = 0.611774 1.29199e-11 Final line search alpha, max atom move = 1 1.29199e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82551 | 0.82551 | 0.82551 | 0.0 | 83.71 Neigh | 0.038491 | 0.038491 | 0.038491 | 0.0 | 3.90 Comm | 0.029204 | 0.029204 | 0.029204 | 0.0 | 2.96 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.00095296 | 0.00095296 | 0.00095296 | 0.0 | 0.10 Other | | 0.09178 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 1279608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279608 -410.32251 -410.32251 -177.74137 226.17391 -111.32379 -648.07423 -410.32251 0 1279700 -410.32467 -410.32467 2.9027993 3.0050325 2.5352745 3.168091 -410.32467 0 1279800 -410.32468 -410.32468 1.096768 1.0629406 1.4952573 0.73210612 -410.32468 0 1279900 -410.32468 -410.32468 0.24055928 -0.27437637 0.75034567 0.24570853 -410.32468 0 1280000 -410.32468 -410.32468 -0.096676302 -0.12273827 -0.078326184 -0.088964453 -410.32468 0 1280100 -410.32468 -410.32468 -4.489005e-05 0.00028500335 0.00024048274 -0.00066015624 -410.32468 0 1280200 -410.32468 -410.32468 -4.3367877e-07 1.5045519e-05 -1.225945e-05 -4.0871055e-06 -410.32468 0 1280260 -410.32468 -410.32468 -4.2784383e-08 -4.1883495e-08 -6.6079201e-08 -2.0390454e-08 -410.32468 0 Loop time of 0.775261 on 1 procs for 652 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.322511285 -410.324679229 -410.324679229 Force two-norm initial, final = 0.621008 2.39512e-10 Force max component initial, final = 0.554605 5.65452e-11 Final line search alpha, max atom move = 1 5.65452e-11 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64613 | 0.64613 | 0.64613 | 0.0 | 83.34 Neigh | 0.033356 | 0.033356 | 0.033356 | 0.0 | 4.30 Comm | 0.02296 | 0.02296 | 0.02296 | 0.0 | 2.96 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.00091243 | 0.00091243 | 0.00091243 | 0.0 | 0.12 Other | | 0.07178 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1280260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280260 -410.37075 -410.37075 -112.19607 216.6251 -72.589602 -480.6237 -410.37075 0 1280300 -410.372 -410.372 21.799852 10.50502 44.925681 9.9688556 -410.372 0 1280400 -410.37209 -410.37209 0.1257882 4.2891698 -0.55738773 -3.3544175 -410.37209 0 1280500 -410.37209 -410.37209 -0.36462445 -0.68453517 -0.84758327 0.43824509 -410.37209 0 1280600 -410.37209 -410.37209 -0.0098148175 -0.03134672 -0.007214816 0.0091170835 -410.37209 0 1280689 -410.37209 -410.37209 1.0716389e-05 1.8623995e-05 4.8829789e-06 8.6421926e-06 -410.37209 0 Loop time of 0.518972 on 1 procs for 429 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 = -410.370753009 -410.372087865 -410.372087865 Force two-norm initial, final = 0.47562 1.82107e-08 Force max component initial, final = 0.411241 1.59301e-08 Final line search alpha, max atom move = 1 1.59301e-08 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42327 | 0.42327 | 0.42327 | 0.0 | 81.56 Neigh | 0.030572 | 0.030572 | 0.030572 | 0.0 | 5.89 Comm | 0.015894 | 0.015894 | 0.015894 | 0.0 | 3.06 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.02 Modify | 0.00050116 | 0.00050116 | 0.00050116 | 0.0 | 0.10 Other | | 0.04864 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 56 Dangerous builds = 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 : 1280689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280689 -410.40082 -410.40082 -13.271214 192.33848 -39.682222 -192.4699 -410.40082 0 1280700 -410.40114 -410.40114 74.724972 44.570987 95.038413 84.565518 -410.40114 0 1280800 -410.40119 -410.40119 -13.590083 -18.140311 -9.0782434 -13.551694 -410.40119 0 1280900 -410.40119 -410.40119 -0.21022794 0.019098125 -0.73058948 0.080807546 -410.40119 0 1281000 -410.40119 -410.40119 0.086180198 0.57626503 -0.16129512 -0.15642931 -410.40119 0 1281100 -410.40119 -410.40119 -0.41038794 -0.3640712 -0.35444261 -0.51265002 -410.40119 0 1281200 -410.40119 -410.40119 -0.01133519 -0.019244829 0.012086445 -0.026847186 -410.40119 0 1281300 -410.40119 -410.40119 -2.3144625e-05 2.9398086e-05 -1.7938335e-05 -8.0893627e-05 -410.40119 0 1281400 -410.40119 -410.40119 -4.1990093e-06 4.2906309e-07 -8.8085576e-06 -4.2175335e-06 -410.40119 0 1281500 -410.40119 -410.40119 -6.3056745e-09 2.38531e-09 -1.136164e-08 -9.9406932e-09 -410.40119 0 1281513 -410.40119 -410.40119 -1.8038534e-09 -2.7348242e-09 3.0085631e-09 -5.6852992e-09 -410.40119 0 Loop time of 0.933561 on 1 procs for 824 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 = -410.400819281 -410.401193003 -410.401193003 Force two-norm initial, final = 0.247541 8.84474e-12 Force max component initial, final = 0.164667 4.86451e-12 Final line search alpha, max atom move = 1 4.86451e-12 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80267 | 0.80267 | 0.80267 | 0.0 | 85.98 Neigh | 0.014447 | 0.014447 | 0.014447 | 0.0 | 1.55 Comm | 0.026739 | 0.026739 | 0.026739 | 0.0 | 2.86 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.0010803 | 0.0010803 | 0.0010803 | 0.0 | 0.12 Other | | 0.08844 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1281513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281513 -410.40729 -410.40729 25.597221 80.504092 -37.367137 33.654707 -410.40729 0 1281600 -410.40731 -410.40731 -0.45518314 -0.45174151 -0.75025925 -0.16354868 -410.40731 0 1281700 -410.40731 -410.40731 -0.22400672 -0.54186093 -0.32148934 0.19133012 -410.40731 0 1281800 -410.40731 -410.40731 -0.014006062 -0.029630138 -0.00073300331 -0.011655045 -410.40731 0 1281874 -410.40731 -410.40731 2.4411031e-06 5.1666748e-05 8.8892252e-05 -0.00013323569 -410.40731 0 Loop time of 0.411996 on 1 procs for 361 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 = -410.407287613 -410.407307426 -410.407307426 Force two-norm initial, final = 0.083745 4.19397e-07 Force max component initial, final = 0.068874 1.13988e-07 Final line search alpha, max atom move = 1 1.13988e-07 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35687 | 0.35687 | 0.35687 | 0.0 | 86.62 Neigh | 0.0014858 | 0.0014858 | 0.0014858 | 0.0 | 0.36 Comm | 0.011525 | 0.011525 | 0.011525 | 0.0 | 2.80 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.11 Other | | 0.04162 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 1281874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281874 -410.3889 -410.3889 10.744398 -51.216598 -19.93495 103.38474 -410.3889 0 1281900 -410.38903 -410.38903 16.721154 9.4015485 20.347365 20.414547 -410.38903 0 1282000 -410.38904 -410.38904 -2.1515985 -2.3135063 -3.3456474 -0.79564197 -410.38904 0 1282100 -410.38904 -410.38904 -0.048549284 -0.20499156 0.15094281 -0.091599111 -410.38904 0 1282200 -410.38904 -410.38904 -0.041662437 -0.083263505 0.0090325259 -0.050756331 -410.38904 0 1282300 -410.38904 -410.38904 1.990281e-05 3.1589016e-05 -0.00026064102 0.00028876043 -410.38904 0 1282400 -410.38904 -410.38904 1.393292e-08 4.1821188e-08 6.1794756e-08 -6.1817183e-08 -410.38904 0 1282500 -410.38904 -410.38904 -2.7133451e-08 -2.7252946e-08 -8.5200019e-08 3.1052613e-08 -410.38904 0 1282557 -410.38904 -410.38904 6.2168961e-09 3.9686975e-09 5.4708225e-09 9.2111683e-09 -410.38904 0 Loop time of 0.77155 on 1 procs for 683 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 = -410.388896991 -410.38903735 -410.38903735 Force two-norm initial, final = 0.113722 1.00437e-11 Force max component initial, final = 0.0884507 7.88025e-12 Final line search alpha, max atom move = 1 7.88025e-12 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66753 | 0.66753 | 0.66753 | 0.0 | 86.52 Neigh | 0.0070748 | 0.0070748 | 0.0070748 | 0.0 | 0.92 Comm | 0.021754 | 0.021754 | 0.021754 | 0.0 | 2.82 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00079131 | 0.00079131 | 0.00079131 | 0.0 | 0.10 Other | | 0.07427 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1282557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282557 -410.34717 -410.34717 75.288445 -131.25558 11.126569 345.99434 -410.34717 0 1282600 -410.34804 -410.34804 -10.478342 3.4276332 11.845398 -46.708059 -410.34804 0 1282700 -410.34807 -410.34807 9.4964883 5.7034463 12.884872 9.9011471 -410.34807 0 1282800 -410.34807 -410.34807 -0.52258841 -0.017973112 -1.8374557 0.28766356 -410.34807 0 1282900 -410.34807 -410.34807 0.29337041 0.51944227 0.11369045 0.2469785 -410.34807 0 1283000 -410.34807 -410.34807 0.12737236 -0.02097069 0.19847488 0.20461288 -410.34807 0 1283100 -410.34807 -410.34807 0.002958008 0.011197831 -2.2392142e-05 -0.0023014153 -410.34807 0 1283200 -410.34807 -410.34807 0.00014877048 5.8121197e-05 0.00017107415 0.00021711609 -410.34807 0 1283223 -410.34807 -410.34807 -0.00027326249 2.6334761e-05 -0.00057921254 -0.00026690969 -410.34807 0 Loop time of 0.781615 on 1 procs for 666 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 = -410.347170141 -410.348074763 -410.348074763 Force two-norm initial, final = 0.339901 5.4789e-07 Force max component initial, final = 0.296018 4.95568e-07 Final line search alpha, max atom move = 1 4.95568e-07 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65221 | 0.65221 | 0.65221 | 0.0 | 83.44 Neigh | 0.03307 | 0.03307 | 0.03307 | 0.0 | 4.23 Comm | 0.023642 | 0.023642 | 0.023642 | 0.0 | 3.02 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00077105 | 0.00077105 | 0.00077105 | 0.0 | 0.10 Other | | 0.07177 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1283223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283223 -410.28773 -410.28773 147.03938 -212.08323 24.793564 628.40782 -410.28773 0 1283300 -410.2897 -410.2897 -2.2597927 -2.3453438 -2.3776418 -2.0563926 -410.2897 0 1283400 -410.28971 -410.28971 -2.7630572 -2.7424779 -2.7662456 -2.7804481 -410.28971 0 1283500 -410.28971 -410.28971 -0.083647798 0.19425759 0.56640904 -1.01161 -410.28971 0 1283600 -410.28971 -410.28971 0.10429346 0.11110912 0.10158694 0.10018433 -410.28971 0 1283677 -410.28971 -410.28971 -0.0018813841 -0.0027802965 -0.00083133067 -0.0020325252 -410.28971 0 Loop time of 0.543291 on 1 procs for 454 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 = -410.287730207 -410.289707052 -410.289707052 Force two-norm initial, final = 0.595222 3.12235e-06 Force max component initial, final = 0.537677 2.37971e-06 Final line search alpha, max atom move = 1 2.37971e-06 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44568 | 0.44568 | 0.44568 | 0.0 | 82.03 Neigh | 0.029819 | 0.029819 | 0.029819 | 0.0 | 5.49 Comm | 0.017149 | 0.017149 | 0.017149 | 0.0 | 3.16 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00051713 | 0.00051713 | 0.00051713 | 0.0 | 0.10 Other | | 0.05005 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 58 Dangerous builds = 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 : 1283677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283677 -410.2177 -410.2177 197.45786 -248.58127 55.733466 785.22138 -410.2177 0 1283700 -410.22034 -410.22034 7.8975928 -32.079862 -5.9092634 61.681904 -410.22034 0 1283800 -410.22063 -410.22063 7.6487698 9.9070228 8.3152081 4.7240786 -410.22063 0 1283900 -410.22063 -410.22063 0.22215036 0.80335581 0.88622102 -1.0231258 -410.22063 0 1284000 -410.22063 -410.22063 1.7828326 1.6949094 1.9110516 1.7425368 -410.22063 0 1284100 -410.22063 -410.22063 -0.47626333 -0.062439111 -0.25252977 -1.1138211 -410.22063 0 1284200 -410.22063 -410.22063 -0.16535586 -0.015946128 -0.34383093 -0.13629052 -410.22063 0 1284300 -410.22063 -410.22063 -0.42328334 -0.43488166 -0.47296386 -0.36200449 -410.22063 0 1284400 -410.22063 -410.22063 -0.0086041366 0.024451958 -0.074744559 0.024480191 -410.22063 0 1284500 -410.22063 -410.22063 -0.0011510474 0.0010755496 -0.00059913098 -0.0039295606 -410.22063 0 1284600 -410.22063 -410.22063 6.4037533e-05 7.129675e-05 5.0607893e-05 7.0207956e-05 -410.22063 0 1284700 -410.22063 -410.22063 8.518938e-10 1.3395149e-08 3.0809091e-09 -1.3920377e-08 -410.22063 0 1284733 -410.22063 -410.22063 4.9378791e-08 5.2093954e-08 4.8048816e-08 4.7993603e-08 -410.22063 0 Loop time of 1.21561 on 1 procs for 1056 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 = -410.217701833 -410.220634928 -410.220634928 Force two-norm initial, final = 0.739343 9.81784e-11 Force max component initial, final = 0.671935 4.45972e-11 Final line search alpha, max atom move = 1 4.45972e-11 Iterations, force evaluations = 1056 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0276 | 1.0276 | 1.0276 | 0.0 | 84.53 Neigh | 0.03695 | 0.03695 | 0.03695 | 0.0 | 3.04 Comm | 0.035366 | 0.035366 | 0.035366 | 0.0 | 2.91 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.02 Modify | 0.0011861 | 0.0011861 | 0.0011861 | 0.0 | 0.10 Other | | 0.1143 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 68 Dangerous builds = 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 : 1284733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284733 -410.14326 -410.14326 236.46691 -248.57007 92.388336 865.58246 -410.14326 0 1284800 -410.14667 -410.14667 -12.924865 -35.904212 31.953012 -34.823396 -410.14667 0 1284900 -410.14672 -410.14672 4.3676672 7.0285461 7.726419 -1.6519634 -410.14672 0 1285000 -410.14672 -410.14672 0.34477727 0.50785768 0.53504893 -0.0085748028 -410.14672 0 1285100 -410.14672 -410.14672 -0.10425353 -0.0670004 -0.042252608 -0.20350757 -410.14672 0 1285200 -410.14672 -410.14672 -0.0020565928 -0.094775384 -0.027923383 0.11652899 -410.14672 0 1285300 -410.14672 -410.14672 -0.0023408822 0.019491786 -0.0086254659 -0.017888967 -410.14672 0 1285400 -410.14672 -410.14672 -0.0053883984 -0.0067919531 -0.0062160457 -0.0031571965 -410.14672 0 1285500 -410.14672 -410.14672 1.0002e-05 8.201861e-05 -5.9616979e-05 7.604368e-06 -410.14672 0 1285600 -410.14672 -410.14672 -1.6261178e-09 1.1240341e-08 -7.5811645e-09 -8.5375298e-09 -410.14672 0 1285645 -410.14672 -410.14672 1.0674049e-08 1.2548346e-08 -2.4556435e-09 2.1929444e-08 -410.14672 0 Loop time of 1.08014 on 1 procs for 912 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 = -410.143264258 -410.146719664 -410.146719664 Force two-norm initial, final = 0.810226 2.21997e-11 Force max component initial, final = 0.740828 1.87654e-11 Final line search alpha, max atom move = 1 1.87654e-11 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90611 | 0.90611 | 0.90611 | 0.0 | 83.89 Neigh | 0.04236 | 0.04236 | 0.04236 | 0.0 | 3.92 Comm | 0.031867 | 0.031867 | 0.031867 | 0.0 | 2.95 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.02 Modify | 0.001112 | 0.001112 | 0.001112 | 0.0 | 0.10 Other | | 0.0985 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 81 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1285645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285645 -410.18917 -410.18917 -131.4221 -21.239018 101.68604 -474.71332 -410.18917 0 1285700 -410.19022 -410.19022 -11.020605 5.219627 -14.313964 -23.967479 -410.19022 0 1285800 -410.19027 -410.19027 -0.9491364 -0.92024805 -0.93878296 -0.98837819 -410.19027 0 1285900 -410.19027 -410.19027 -0.18375236 -0.21893814 -0.32951905 -0.0027999006 -410.19027 0 1286000 -410.19027 -410.19027 0.0049970127 0.0049815417 0.0052220656 0.0047874307 -410.19027 0 1286100 -410.19027 -410.19027 6.075432e-07 1.0494906e-05 -9.2557857e-06 5.8350976e-07 -410.19027 0 1286138 -410.19027 -410.19027 2.9917976e-06 4.476586e-06 4.9984298e-06 -4.9962306e-07 -410.19027 0 Loop time of 0.582013 on 1 procs for 493 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.189172461 -410.190271981 -410.190271981 Force two-norm initial, final = 0.435088 1.56955e-08 Force max component initial, final = 0.406378 4.27796e-09 Final line search alpha, max atom move = 1 4.27796e-09 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4849 | 0.4849 | 0.4849 | 0.0 | 83.31 Neigh | 0.025344 | 0.025344 | 0.025344 | 0.0 | 4.35 Comm | 0.017319 | 0.017319 | 0.017319 | 0.0 | 2.98 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00057554 | 0.00057554 | 0.00057554 | 0.0 | 0.10 Other | | 0.05377 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 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 : 1286138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286138 -410.11745 -410.11745 221.31459 -260.38223 112.61631 811.7097 -410.11745 0 1286200 -410.12043 -410.12043 1.3832501 -1.2058868 -25.675408 31.031045 -410.12043 0 1286300 -410.12047 -410.12047 -0.76593376 -0.82340449 1.8394912 -3.313888 -410.12047 0 1286400 -410.12047 -410.12047 -0.46239975 -0.47247477 -0.75252697 -0.16219752 -410.12047 0 1286500 -410.12047 -410.12047 -0.019497774 0.088573804 -0.0042589949 -0.14280813 -410.12047 0 1286600 -410.12047 -410.12047 -2.5948539e-05 -0.00016075516 0.00021757937 -0.00013466982 -410.12047 0 1286700 -410.12047 -410.12047 1.3971657e-05 1.6174304e-05 1.0755663e-05 1.4985003e-05 -410.12047 0 1286800 -410.12047 -410.12047 -5.2767142e-08 -6.5508074e-08 -5.1296052e-09 -8.7663746e-08 -410.12047 0 1286900 -410.12047 -410.12047 -1.0811804e-09 -5.1628564e-10 -8.0930781e-10 -1.9179476e-09 -410.12047 0 1286926 -410.12047 -410.12047 -2.9221557e-09 -2.1389477e-09 -3.3667348e-09 -3.2607847e-09 -410.12047 0 Loop time of 0.925393 on 1 procs for 788 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 = -410.117449906 -410.120470803 -410.120470803 Force two-norm initial, final = 0.768482 4.61057e-12 Force max component initial, final = 0.694778 2.88208e-12 Final line search alpha, max atom move = 1 2.88208e-12 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78281 | 0.78281 | 0.78281 | 0.0 | 84.59 Neigh | 0.027847 | 0.027847 | 0.027847 | 0.0 | 3.01 Comm | 0.027493 | 0.027493 | 0.027493 | 0.0 | 2.97 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.02 Modify | 0.00089598 | 0.00089598 | 0.00089598 | 0.0 | 0.10 Other | | 0.08614 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19474 ave 19474 max 19474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19474 Ave neighs/atom = 167.879 Neighbor list builds = 51 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1286926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286926 -410.05178 -410.05178 211.73411 -245.0308 105.90399 774.32915 -410.05178 0 1287000 -410.05443 -410.05443 12.432253 24.335827 14.542416 -1.5814849 -410.05443 0 1287100 -410.05447 -410.05447 5.4882515 4.4117872 4.4721388 7.5808285 -410.05447 0 1287200 -410.05447 -410.05447 2.3775361 1.6797871 4.0814245 1.3713969 -410.05447 0 1287300 -410.05447 -410.05447 -0.1314087 -0.068549988 -0.12905417 -0.19662196 -410.05447 0 1287400 -410.05447 -410.05447 0.13243012 0.21757714 -0.0073283494 0.18704158 -410.05447 0 1287500 -410.05447 -410.05447 0.010683512 0.0064353677 0.012814546 0.012800622 -410.05447 0 1287542 -410.05447 -410.05447 0.0099728488 0.012820886 0.0055706252 0.011527036 -410.05447 0 Loop time of 0.72756 on 1 procs for 616 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 = -410.051778255 -410.054470778 -410.054470778 Force two-norm initial, final = 0.731575 1.73672e-05 Force max component initial, final = 0.662913 1.09806e-05 Final line search alpha, max atom move = 1 1.09806e-05 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60193 | 0.60193 | 0.60193 | 0.0 | 82.73 Neigh | 0.035835 | 0.035835 | 0.035835 | 0.0 | 4.93 Comm | 0.021865 | 0.021865 | 0.021865 | 0.0 | 3.01 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.03 Modify | 0.00071526 | 0.00071526 | 0.00071526 | 0.0 | 0.10 Other | | 0.06703 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1287542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287542 -409.99448 -409.99448 234.73673 -127.44318 112.86578 718.78758 -409.99448 0 1287600 -409.99673 -409.99673 -16.27138 5.5284186 -36.585488 -17.75707 -409.99673 0 1287700 -409.99677 -409.99677 5.5857653 6.0593008 5.1080717 5.5899235 -409.99677 0 1287800 -409.99677 -409.99677 -0.0097966598 0.011931615 -0.084909658 0.043588064 -409.99677 0 1287900 -409.99677 -409.99677 -0.0035267754 -0.033700857 0.023082277 3.8253257e-05 -409.99677 0 1288000 -409.99677 -409.99677 1.6314403e-05 -3.931616e-05 0.00010173868 -1.3479315e-05 -409.99677 0 1288065 -409.99677 -409.99677 6.7997981e-07 7.8028045e-07 8.1800207e-07 4.4165691e-07 -409.99677 0 Loop time of 0.614698 on 1 procs for 523 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.994484477 -409.996772667 -409.996772667 Force two-norm initial, final = 0.66096 1.214e-09 Force max component initial, final = 0.615483 7.00558e-10 Final line search alpha, max atom move = 1 7.00558e-10 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5137 | 0.5137 | 0.5137 | 0.0 | 83.57 Neigh | 0.025006 | 0.025006 | 0.025006 | 0.0 | 4.07 Comm | 0.018132 | 0.018132 | 0.018132 | 0.0 | 2.95 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.02 Modify | 0.00061631 | 0.00061631 | 0.00061631 | 0.0 | 0.10 Other | | 0.05713 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 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 : 1288065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288065 -409.94777 -409.94777 154.80846 -181.84202 74.428771 571.83863 -409.94777 0 1288100 -409.94913 -409.94913 36.373149 48.139768 34.693413 26.286264 -409.94913 0 1288200 -409.94922 -409.94922 0.64355369 0.54879106 0.6355219 0.74634812 -409.94922 0 1288300 -409.94922 -409.94922 1.1686767 0.35684466 2.0083121 1.1408733 -409.94922 0 1288400 -409.94922 -409.94922 0.22290179 0.16442191 0.065023336 0.43926014 -409.94922 0 1288500 -409.94922 -409.94922 -0.04967452 -0.05228552 -0.059235646 -0.037502395 -409.94922 0 1288600 -409.94922 -409.94922 -0.080710856 -0.11833632 -0.059110628 -0.064685623 -409.94922 0 1288700 -409.94922 -409.94922 0.00049563191 0.011635858 -0.0035143996 -0.0066345624 -409.94922 0 1288800 -409.94922 -409.94922 -6.4195318e-07 -4.0763818e-05 -4.7569507e-05 8.6407466e-05 -409.94922 0 1288900 -409.94922 -409.94922 -2.5091186e-09 1.4374688e-09 -6.3808175e-09 -2.5840072e-09 -409.94922 0 1288937 -409.94922 -409.94922 5.0675894e-09 5.3604923e-09 6.9552947e-09 2.8869812e-09 -409.94922 0 Loop time of 1.03804 on 1 procs for 872 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.947771369 -409.949219911 -409.949219911 Force two-norm initial, final = 0.539413 1.03281e-11 Force max component initial, final = 0.489758 5.95761e-12 Final line search alpha, max atom move = 1 5.95761e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88083 | 0.88083 | 0.88083 | 0.0 | 84.86 Neigh | 0.028728 | 0.028728 | 0.028728 | 0.0 | 2.77 Comm | 0.030043 | 0.030043 | 0.030043 | 0.0 | 2.89 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.02 Modify | 0.0010154 | 0.0010154 | 0.0010154 | 0.0 | 0.10 Other | | 0.09721 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 50 Dangerous builds = 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 : 1288937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288937 -409.91176 -409.91176 120.17408 -133.10506 55.285613 438.34168 -409.91176 0 1289000 -409.91258 -409.91258 4.8122594 4.1041047 5.5843637 4.74831 -409.91258 0 1289100 -409.91259 -409.91259 0.62881649 0.24731824 0.47210756 1.1670237 -409.91259 0 1289200 -409.91259 -409.91259 0.33054022 0.27400343 0.47396318 0.24365406 -409.91259 0 1289300 -409.91259 -409.91259 1.048996 2.6862528 -0.45079494 0.91153019 -409.91259 0 1289400 -409.91259 -409.91259 -0.17367185 -0.52444469 0.29713937 -0.29371022 -409.91259 0 1289500 -409.91259 -409.91259 -0.036949472 -0.015244923 -0.068665445 -0.026938048 -409.91259 0 1289600 -409.91259 -409.91259 -0.0015367328 -0.0016126126 -0.0018275541 -0.0011700318 -409.91259 0 1289700 -409.91259 -409.91259 3.8804081e-06 1.1024213e-05 1.5016911e-05 -1.4399899e-05 -409.91259 0 1289711 -409.91259 -409.91259 1.4106408e-07 -3.533651e-09 4.8918394e-07 -6.2458056e-08 -409.91259 0 Loop time of 0.866432 on 1 procs for 774 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.911755015 -409.912593751 -409.912593751 Force two-norm initial, final = 0.411566 1.0957e-08 Force max component initial, final = 0.37548 2.67246e-09 Final line search alpha, max atom move = 1 2.67246e-09 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7438 | 0.7438 | 0.7438 | 0.0 | 85.85 Neigh | 0.019959 | 0.019959 | 0.019959 | 0.0 | 2.30 Comm | 0.024388 | 0.024388 | 0.024388 | 0.0 | 2.81 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00081801 | 0.00081801 | 0.00081801 | 0.0 | 0.09 Other | | 0.07732 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 1289711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289711 -409.88775 -409.88775 127.61519 -73.821056 56.379454 400.28717 -409.88775 0 1289800 -409.88828 -409.88828 -3.1717041 -2.2880928 6.6529123 -13.879932 -409.88828 0 1289900 -409.88828 -409.88828 0.7461165 0.26570096 1.5486071 0.42404141 -409.88828 0 1290000 -409.88828 -409.88828 -1.4534022 -1.4965054 -2.4085739 -0.45512727 -409.88828 0 1290100 -409.88828 -409.88828 0.27669287 0.44190933 -0.095148864 0.48331815 -409.88828 0 1290200 -409.88828 -409.88828 -0.014481724 -0.19091195 0.1531135 -0.0056467245 -409.88828 0 1290300 -409.88828 -409.88828 -0.023991492 -0.13023899 0.14467108 -0.086406559 -409.88828 0 1290400 -409.88828 -409.88828 -0.0067934746 0.012459538 -0.019610634 -0.013229328 -409.88828 0 1290500 -409.88828 -409.88828 1.1925583e-05 -4.8210264e-05 -0.00015245178 0.00023643879 -409.88828 0 1290600 -409.88828 -409.88828 -5.5484779e-08 -1.5499727e-07 8.871272e-08 -1.0016979e-07 -409.88828 0 1290700 -409.88828 -409.88828 3.1517807e-09 1.6499284e-08 -4.5149e-09 -2.5290419e-09 -409.88828 0 1290800 -409.88828 -409.88828 -1.3131084e-09 -5.8374826e-09 2.2362618e-09 -3.3810455e-10 -409.88828 0 1290900 -409.88828 -409.88828 -3.2666621e-09 4.9639567e-10 -5.5133037e-09 -4.7830783e-09 -409.88828 0 1291000 -409.88828 -409.88828 -5.7019508e-10 -2.2313114e-09 1.0034573e-09 -4.8273114e-10 -409.88828 0 1291015 -409.88828 -409.88828 2.2603608e-10 -8.8022751e-11 1.1384667e-09 -3.7233573e-10 -409.88828 0 Loop time of 1.25996 on 1 procs for 1304 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.887745231 -409.888282089 -409.888282089 Force two-norm initial, final = 0.361701 1.51181e-12 Force max component initial, final = 0.342923 9.75415e-13 Final line search alpha, max atom move = 1 9.75415e-13 Iterations, force evaluations = 1304 2608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.095 | 1.095 | 1.095 | 0.0 | 86.91 Neigh | 0.016902 | 0.016902 | 0.016902 | 0.0 | 1.34 Comm | 0.034601 | 0.034601 | 0.034601 | 0.0 | 2.75 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.02 Modify | 0.0011976 | 0.0011976 | 0.0011976 | 0.0 | 0.10 Other | | 0.112 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1291015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291015 -409.87768 -409.87768 130.01893 82.414172 39.11346 268.52915 -409.87768 0 1291100 -409.87795 -409.87795 -0.26522486 -2.2411009 -0.67012922 2.1155555 -409.87795 0 1291200 -409.87796 -409.87796 0.0012016861 -1.4977241 0.37891869 1.1224105 -409.87796 0 1291300 -409.87796 -409.87796 0.036347997 0.0318397 0.036225834 0.040978457 -409.87796 0 1291400 -409.87796 -409.87796 -0.00029726856 -0.0009605024 -0.0010881539 0.0011568507 -409.87796 0 1291500 -409.87796 -409.87796 -1.6368769e-09 1.2797351e-10 -1.7566952e-09 -3.2819089e-09 -409.87796 0 1291600 -409.87796 -409.87796 5.1537007e-09 4.5605568e-09 2.9970264e-09 7.903519e-09 -409.87796 0 1291628 -409.87796 -409.87796 9.8459189e-09 -3.566597e-09 1.2579913e-08 2.0524441e-08 -409.87796 0 Loop time of 0.586456 on 1 procs for 613 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.877677683 -409.877956677 -409.877956677 Force two-norm initial, final = 0.248917 2.1243e-11 Force max component initial, final = 0.230073 1.75854e-11 Final line search alpha, max atom move = 1 1.75854e-11 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50727 | 0.50727 | 0.50727 | 0.0 | 86.50 Neigh | 0.011342 | 0.011342 | 0.011342 | 0.0 | 1.93 Comm | 0.016262 | 0.016262 | 0.016262 | 0.0 | 2.77 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00055981 | 0.00055981 | 0.00055981 | 0.0 | 0.10 Other | | 0.05092 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 Neighbor list builds = 25 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 : 1291628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291628 -409.88074 -409.88074 -29.829351 -30.948235 -7.7317337 -50.808085 -409.88074 0 1291700 -409.88076 -409.88076 -0.66304106 -0.47558588 -2.4406679 0.92713064 -409.88076 0 1291800 -409.88077 -409.88077 1.1709312 1.8780348 1.152826 0.48193291 -409.88077 0 1291900 -409.88077 -409.88077 -0.63058175 -0.37776121 -1.4688664 -0.045117611 -409.88077 0 1292000 -409.88077 -409.88077 0.013078103 -0.011729237 -0.0071126259 0.058076171 -409.88077 0 1292100 -409.88077 -409.88077 -0.01132973 -0.003372748 0.0012150947 -0.031831536 -409.88077 0 1292200 -409.88077 -409.88077 -0.005250351 -0.0071636193 -0.0098352799 0.0012478463 -409.88077 0 1292300 -409.88077 -409.88077 -0.00096598056 -0.00054752301 -0.0009285518 -0.0014218669 -409.88077 0 1292400 -409.88077 -409.88077 -1.139619e-09 5.1590994e-08 -3.2628131e-08 -2.2381719e-08 -409.88077 0 1292483 -409.88077 -409.88077 -3.5497669e-08 -5.0364911e-08 1.6257991e-08 -7.2386087e-08 -409.88077 0 Loop time of 0.787401 on 1 procs for 855 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 = -409.880741368 -409.880765419 -409.880765419 Force two-norm initial, final = 0.0546478 7.75209e-11 Force max component initial, final = 0.0435368 6.2026e-11 Final line search alpha, max atom move = 1 6.2026e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68836 | 0.68836 | 0.68836 | 0.0 | 87.42 Neigh | 0.0061448 | 0.0061448 | 0.0061448 | 0.0 | 0.78 Comm | 0.021159 | 0.021159 | 0.021159 | 0.0 | 2.69 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.004704 | 0.004704 | 0.004704 | 0.0 | 0.60 Other | | 0.06687 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 1292483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292483 -409.89685 -409.89685 -75.271792 0.91331638 -25.384484 -201.34421 -409.89685 0 1292500 -409.89701 -409.89701 -2.1044519 13.264849 5.7950195 -25.373224 -409.89701 0 1292600 -409.89704 -409.89704 -1.8688564 -4.8265806 -2.7495525 1.9695638 -409.89704 0 1292700 -409.89704 -409.89704 -0.1915767 -0.2359406 -0.72835307 0.38956359 -409.89704 0 1292800 -409.89704 -409.89704 0.0014488189 0.11788064 0.16222352 -0.27575771 -409.89704 0 1292900 -409.89704 -409.89704 0.14498157 -0.026248741 0.17053713 0.29065632 -409.89704 0 1293000 -409.89704 -409.89704 2.9046014e-05 0.00010964244 -2.9520019e-05 7.0156218e-06 -409.89704 0 1293100 -409.89704 -409.89704 -8.3947489e-07 -8.4476117e-07 1.6274196e-07 -1.8364055e-06 -409.89704 0 1293121 -409.89704 -409.89704 -1.4508498e-07 -4.4068404e-08 2.4093936e-07 -6.3212591e-07 -409.89704 0 Loop time of 0.598828 on 1 procs for 638 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.896847229 -409.897036422 -409.897036422 Force two-norm initial, final = 0.181717 6.63457e-10 Force max component initial, final = 0.172524 5.4165e-10 Final line search alpha, max atom move = 1 5.4165e-10 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51489 | 0.51489 | 0.51489 | 0.0 | 85.98 Neigh | 0.016645 | 0.016645 | 0.016645 | 0.0 | 2.78 Comm | 0.01666 | 0.01666 | 0.01666 | 0.0 | 2.78 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.02 Modify | 0.00060868 | 0.00060868 | 0.00060868 | 0.0 | 0.10 Other | | 0.0499 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 1293121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293121 -409.92524 -409.92524 -90.452507 102.51863 -44.141119 -329.73503 -409.92524 0 1293200 -409.92575 -409.92575 -2.0782477 -3.3626196 2.8913189 -5.7634423 -409.92575 0 1293300 -409.92576 -409.92576 0.027435734 0.046993451 0.11460409 -0.079290342 -409.92576 0 1293400 -409.92576 -409.92576 -0.19288634 -0.23844136 -0.15893825 -0.1812794 -409.92576 0 1293500 -409.92576 -409.92576 -0.22477242 -0.27645723 -0.20646085 -0.19139918 -409.92576 0 1293600 -409.92576 -409.92576 3.4334475e-05 -0.00024408472 0.00033870042 8.3877307e-06 -409.92576 0 1293700 -409.92576 -409.92576 1.8186377e-07 -3.3963082e-06 1.0566405e-06 2.8852591e-06 -409.92576 0 1293800 -409.92576 -409.92576 4.3214562e-08 -2.3252072e-07 1.4144857e-07 2.2071583e-07 -409.92576 0 1293900 -409.92576 -409.92576 4.0844325e-10 -1.9073253e-09 3.5206271e-09 -3.8797209e-10 -409.92576 0 1293935 -409.92576 -409.92576 -7.2314909e-10 8.7176987e-10 -2.3124518e-10 -2.809972e-09 -409.92576 0 Loop time of 0.791697 on 1 procs for 814 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.92524248 -409.925755181 -409.925755181 Force two-norm initial, final = 0.310592 3.05944e-12 Force max component initial, final = 0.282517 2.40771e-12 Final line search alpha, max atom move = 1 2.40771e-12 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68472 | 0.68472 | 0.68472 | 0.0 | 86.49 Neigh | 0.015662 | 0.015662 | 0.015662 | 0.0 | 1.98 Comm | 0.022059 | 0.022059 | 0.022059 | 0.0 | 2.79 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.10 Other | | 0.06835 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1293935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293935 -409.9648 -409.9648 -126.00063 145.59697 -61.190118 -462.40875 -409.9648 0 1294000 -409.9658 -409.9658 14.518787 24.929266 -6.579785 25.206879 -409.9658 0 1294100 -409.96582 -409.96582 0.75197598 1.9089165 -0.4504484 0.79745982 -409.96582 0 1294200 -409.96582 -409.96582 -0.0018217819 0.010082127 -0.00923353 -0.0063139428 -409.96582 0 1294300 -409.96582 -409.96582 0.00016409777 0.00055135652 -7.2853897e-05 1.3790684e-05 -409.96582 0 1294400 -409.96582 -409.96582 3.0091471e-09 -3.1595383e-07 2.8275308e-07 4.2228189e-08 -409.96582 0 1294440 -409.96582 -409.96582 -7.2545953e-09 -4.8201936e-08 6.2865939e-09 2.0151556e-08 -409.96582 0 Loop time of 0.552457 on 1 procs for 505 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.964798847 -409.965816939 -409.965816939 Force two-norm initial, final = 0.436057 4.55792e-11 Force max component initial, final = 0.396155 4.12856e-11 Final line search alpha, max atom move = 1 4.12856e-11 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46123 | 0.46123 | 0.46123 | 0.0 | 83.49 Neigh | 0.025288 | 0.025288 | 0.025288 | 0.0 | 4.58 Comm | 0.016233 | 0.016233 | 0.016233 | 0.0 | 2.94 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00055408 | 0.00055408 | 0.00055408 | 0.0 | 0.10 Other | | 0.04905 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1294440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294440 -410.01441 -410.01441 -166.05422 166.93526 -82.838488 -582.25942 -410.01441 0 1294500 -410.01602 -410.01602 -9.3689081 -11.371766 -2.9692295 -13.765729 -410.01602 0 1294600 -410.01606 -410.01606 -0.51791218 1.7646786 0.50673524 -3.8251504 -410.01606 0 1294700 -410.01606 -410.01606 -0.005036627 -0.10711323 -0.36202824 0.45403159 -410.01606 0 1294800 -410.01606 -410.01606 -0.80621138 -0.62099267 -0.99596327 -0.8016782 -410.01606 0 1294900 -410.01606 -410.01606 0.099713457 -0.046448826 0.2066024 0.13898679 -410.01606 0 1294977 -410.01606 -410.01606 -0.0051194084 -0.034469977 0.012671587 0.0064401654 -410.01606 0 Loop time of 0.731894 on 1 procs for 537 steps with 116 atoms 77.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.01440667 -410.016064285 -410.016064285 Force two-norm initial, final = 0.546052 3.23042e-05 Force max component initial, final = 0.498768 2.95183e-05 Final line search alpha, max atom move = 1 2.95183e-05 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63307 | 0.63307 | 0.63307 | 0.0 | 86.50 Neigh | 0.034151 | 0.034151 | 0.034151 | 0.0 | 4.67 Comm | 0.016911 | 0.016911 | 0.016911 | 0.0 | 2.31 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.07 Other | | 0.04715 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 76 Dangerous builds = 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 : 1294977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294977 -410.07367 -410.07367 -206.12613 165.72117 -103.28402 -680.81555 -410.07367 0 1295000 -410.07574 -410.07574 27.404957 47.202549 31.065651 3.9466718 -410.07574 0 1295100 -410.07596 -410.07596 1.819687 6.1493486 6.984629 -7.6749167 -410.07596 0 1295200 -410.07596 -410.07596 -0.056475417 -0.62393602 1.3964227 -0.94191288 -410.07596 0 1295300 -410.07596 -410.07596 -0.0054540149 -0.018569045 -0.059948624 0.062155624 -410.07596 0 1295400 -410.07596 -410.07596 0.00010062566 0.00010255718 9.5111567e-05 0.00010420823 -410.07596 0 1295406 -410.07596 -410.07596 1.8034754e-06 2.2154393e-06 1.6681265e-06 1.5268605e-06 -410.07596 0 Loop time of 0.482001 on 1 procs for 429 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -410.073671956 -410.075960613 -410.075960613 Force two-norm initial, final = 0.633345 7.67705e-09 Force max component initial, final = 0.583091 1.89675e-09 Final line search alpha, max atom move = 0.5 9.48373e-10 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39606 | 0.39606 | 0.39606 | 0.0 | 82.17 Neigh | 0.02933 | 0.02933 | 0.02933 | 0.0 | 6.08 Comm | 0.014408 | 0.014408 | 0.014408 | 0.0 | 2.99 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.02 Modify | 0.00043964 | 0.00043964 | 0.00043964 | 0.0 | 0.09 Other | | 0.04167 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1295406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295406 -410.13992 -410.13992 -244.17378 201.98258 -105.75812 -828.74579 -410.13992 0 1295500 -410.14295 -410.14295 -2.0613686 -2.3162085 -2.0808526 -1.7870449 -410.14295 0 1295600 -410.14299 -410.14299 5.5770738 2.8039219 10.538112 3.3891877 -410.14299 0 1295700 -410.14299 -410.14299 0.14039994 0.096815285 0.13352212 0.19086243 -410.14299 0 1295800 -410.14299 -410.14299 5.3159155e-07 -2.9926215e-06 -4.4318091e-07 5.030577e-06 -410.14299 0 1295900 -410.14299 -410.14299 1.3170338e-07 5.4740135e-07 -4.2558701e-07 2.732958e-07 -410.14299 0 1296000 -410.14299 -410.14299 1.8834822e-08 2.7803536e-08 1.3390038e-08 1.5310892e-08 -410.14299 0 1296100 -410.14299 -410.14299 -2.6863241e-09 -9.6932749e-09 5.254397e-10 1.1088628e-09 -410.14299 0 1296113 -410.14299 -410.14299 5.1749513e-10 3.2395151e-10 4.2340584e-10 8.0512804e-10 -410.14299 0 Loop time of 0.7582 on 1 procs for 707 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.139923384 -410.142988405 -410.142988405 Force two-norm initial, final = 0.76365 1.69261e-12 Force max component initial, final = 0.709644 6.8953e-13 Final line search alpha, max atom move = 1 6.8953e-13 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64125 | 0.64125 | 0.64125 | 0.0 | 84.58 Neigh | 0.027595 | 0.027595 | 0.027595 | 0.0 | 3.64 Comm | 0.021904 | 0.021904 | 0.021904 | 0.0 | 2.89 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00069952 | 0.00069952 | 0.00069952 | 0.0 | 0.09 Other | | 0.06661 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1296113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296113 -410.21008 -410.21008 -254.13789 208.72109 -111.20572 -859.92902 -410.21008 0 1296200 -410.21335 -410.21335 6.1755991 6.0941885 6.3540452 6.0785635 -410.21335 0 1296300 -410.21339 -410.21339 2.4745673 -0.93634078 8.2641481 0.095894632 -410.21339 0 1296400 -410.21339 -410.21339 0.072794878 0.30777304 0.076198821 -0.16558722 -410.21339 0 1296500 -410.21339 -410.21339 0.0013773846 0.010865202 0.014328334 -0.021061383 -410.21339 0 1296600 -410.21339 -410.21339 3.7684295e-06 0.00020902954 0.00029080009 -0.00048852435 -410.21339 0 1296700 -410.21339 -410.21339 5.5131616e-08 -4.5656274e-06 5.2330505e-06 -5.0202826e-07 -410.21339 0 1296800 -410.21339 -410.21339 -9.8313919e-08 -1.0890499e-07 -8.6843312e-08 -9.9193454e-08 -410.21339 0 1296869 -410.21339 -410.21339 -3.4138076e-09 -4.4963239e-09 -4.2496119e-09 -1.4954872e-09 -410.21339 0 Loop time of 1.07516 on 1 procs for 756 steps with 116 atoms 73.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.210084908 -410.213390813 -410.213390813 Force two-norm initial, final = 0.792366 6.1271e-12 Force max component initial, final = 0.736178 3.84744e-12 Final line search alpha, max atom move = 1 3.84744e-12 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90244 | 0.90244 | 0.90244 | 0.0 | 83.94 Neigh | 0.0324 | 0.0324 | 0.0324 | 0.0 | 3.01 Comm | 0.039212 | 0.039212 | 0.039212 | 0.0 | 3.65 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 0.07 Other | | 0.1003 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 1296869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296869 -410.27838 -410.27838 -203.41899 229.56041 -108.31019 -731.50718 -410.27838 0 1296900 -410.2809 -410.2809 -123.32147 -63.45669 -147.30626 -159.20146 -410.2809 0 1297000 -410.2811 -410.2811 -1.2684614 2.6706201 -1.3061866 -5.1698176 -410.2811 0 1297100 -410.2811 -410.2811 -0.55163774 0.34972122 0.01731183 -2.0219463 -410.2811 0 1297200 -410.2811 -410.2811 -0.22810631 -0.85669319 -0.45158957 0.62396382 -410.2811 0 1297300 -410.28111 -410.28111 0.00617538 -0.018977056 -0.0084358644 0.045939061 -410.28111 0 1297400 -410.28111 -410.28111 -0.00012341005 0.00064387945 0.00072518664 -0.0017392962 -410.28111 0 1297500 -410.28111 -410.28111 0.00018880812 0.00016275591 9.7140221e-05 0.00030652823 -410.28111 0 1297600 -410.28111 -410.28111 -2.1490396e-07 -8.4349319e-05 -1.9339238e-05 0.00010304384 -410.28111 0 1297605 -410.28111 -410.28111 -1.8930086e-06 5.3421506e-05 1.7176466e-05 -7.6276997e-05 -410.28111 0 Loop time of 1.24542 on 1 procs for 736 steps with 116 atoms 61.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.278384658 -410.281105064 -410.281105064 Force two-norm initial, final = 0.691835 8.41785e-08 Force max component initial, final = 0.626092 6.52966e-08 Final line search alpha, max atom move = 1 6.52966e-08 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0313 | 1.0313 | 1.0313 | 0.0 | 82.81 Neigh | 0.078232 | 0.078232 | 0.078232 | 0.0 | 6.28 Comm | 0.030587 | 0.030587 | 0.030587 | 0.0 | 2.46 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.01 Modify | 0.00069451 | 0.00069451 | 0.00069451 | 0.0 | 0.06 Other | | 0.1044 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 76 Dangerous builds = 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 : 1297605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297605 -410.33741 -410.33741 -160.36099 217.75507 -80.625473 -618.21256 -410.33741 0 1297700 -410.33941 -410.33941 -1.4220494 -3.4493655 -6.2326148 5.4158321 -410.33941 0 1297800 -410.33942 -410.33942 0.98992781 0.89057245 1.1424589 0.9367521 -410.33942 0 1297900 -410.33942 -410.33942 0.8307131 0.073628261 1.1771602 1.2413508 -410.33942 0 1298000 -410.33942 -410.33942 0.10596224 0.0068482181 0.18699183 0.12404666 -410.33942 0 1298100 -410.33942 -410.33942 -0.086776315 -0.056693747 -0.15744457 -0.046190625 -410.33942 0 1298200 -410.33942 -410.33942 -0.046504154 -0.009426857 0.023674779 -0.15376039 -410.33942 0 1298295 -410.33942 -410.33942 0.0064285247 0.0046002347 0.0085123928 0.0061729467 -410.33942 0 Loop time of 0.673657 on 1 procs for 690 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.337412711 -410.339420773 -410.339420773 Force two-norm initial, final = 0.59018 1.28967e-05 Force max component initial, final = 0.529027 7.28386e-06 Final line search alpha, max atom move = 1 7.28386e-06 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56806 | 0.56806 | 0.56806 | 0.0 | 84.32 Neigh | 0.030027 | 0.030027 | 0.030027 | 0.0 | 4.46 Comm | 0.01931 | 0.01931 | 0.01931 | 0.0 | 2.87 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00057745 | 0.00057745 | 0.00057745 | 0.0 | 0.09 Other | | 0.05558 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 66 Dangerous builds = 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 : 1298295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298295 -410.38167 -410.38167 -43.174164 233.30758 -23.626617 -339.20346 -410.38167 0 1298300 -410.38228 -410.38228 -69.578332 63.082201 -223.2302 -48.586997 -410.38228 0 1298400 -410.38253 -410.38253 0.18639108 -3.2940131 3.3343252 0.51886115 -410.38253 0 1298500 -410.38254 -410.38254 0.40807737 0.97948613 -2.0552374 2.2999834 -410.38254 0 1298600 -410.38254 -410.38254 0.26558548 0.50027683 0.19160231 0.1048773 -410.38254 0 1298700 -410.38254 -410.38254 0.0019566233 -0.0060971711 -0.0018309124 0.013797953 -410.38254 0 1298760 -410.38254 -410.38254 1.3344789e-05 -4.6234973e-05 -0.00011280469 0.00019907403 -410.38254 0 Loop time of 0.57602 on 1 procs for 465 steps with 116 atoms 77.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.381667218 -410.382539715 -410.382539715 Force two-norm initial, final = 0.371492 2.02271e-07 Force max component initial, final = 0.290226 1.70355e-07 Final line search alpha, max atom move = 1 1.70355e-07 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4629 | 0.4629 | 0.4629 | 0.0 | 80.36 Neigh | 0.042326 | 0.042326 | 0.042326 | 0.0 | 7.35 Comm | 0.020768 | 0.020768 | 0.020768 | 0.0 | 3.61 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00041938 | 0.00041938 | 0.00041938 | 0.0 | 0.07 Other | | 0.04952 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1298760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298760 -410.40492 -410.40492 -33.324404 107.34665 -46.729796 -160.59007 -410.40492 0 1298800 -410.40516 -410.40516 2.7080746 4.1618201 2.0307795 1.9316241 -410.40516 0 1298900 -410.40516 -410.40516 0.090756703 0.63407245 -1.603492 1.2416897 -410.40516 0 1299000 -410.40517 -410.40517 0.54509028 0.27767487 0.48637698 0.87121898 -410.40517 0 1299100 -410.40517 -410.40517 0.31999209 0.43661791 0.34423305 0.17912531 -410.40517 0 1299200 -410.40517 -410.40517 0.1786712 0.15055561 0.20577363 0.17968436 -410.40517 0 1299300 -410.40517 -410.40517 -0.0064889086 -0.017517843 -0.0068785704 0.0049296872 -410.40517 0 1299400 -410.40517 -410.40517 -0.017352723 -0.024794288 -0.0022718978 -0.024991983 -410.40517 0 1299500 -410.40517 -410.40517 -3.7923917e-06 0.0003040294 0.0001863075 -0.00050171408 -410.40517 0 1299600 -410.40517 -410.40517 -3.7629707e-07 -2.4160822e-07 -6.1540085e-07 -2.7188214e-07 -410.40517 0 1299700 -410.40517 -410.40517 4.0612908e-09 9.0958893e-09 -4.7362378e-10 3.5616069e-09 -410.40517 0 1299728 -410.40517 -410.40517 5.9249575e-10 2.6532072e-10 -3.2852477e-10 1.8406913e-09 -410.40517 0 Loop time of 0.895434 on 1 procs for 968 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.404922349 -410.405165169 -410.405165169 Force two-norm initial, final = 0.181133 3.06699e-12 Force max component initial, final = 0.137396 1.57493e-12 Final line search alpha, max atom move = 1 1.57493e-12 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78634 | 0.78634 | 0.78634 | 0.0 | 87.82 Neigh | 0.0068796 | 0.0068796 | 0.0068796 | 0.0 | 0.77 Comm | 0.024208 | 0.024208 | 0.024208 | 0.0 | 2.70 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00087643 | 0.00087643 | 0.00087643 | 0.0 | 0.10 Other | | 0.07696 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 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 : 1299728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299728 -410.40374 -410.40374 26.999037 23.035593 -7.82773 65.789247 -410.40374 0 1299800 -410.40376 -410.40376 1.6774062 -0.23793234 5.249257 0.020894034 -410.40376 0 1299900 -410.40376 -410.40376 1.051451 1.4648629 -0.62490955 2.3143997 -410.40376 0 1300000 -410.40376 -410.40376 0.29932326 0.080871013 0.65045596 0.16664282 -410.40376 0 1300100 -410.40376 -410.40376 -0.012967179 -0.026207521 0.006809649 -0.019503663 -410.40376 0 1300200 -410.40376 -410.40376 -4.4163382e-06 -0.0044510251 0.0023296392 0.002108137 -410.40376 0 1300205 -410.40376 -410.40376 -0.0033375945 0.011019215 -0.0069058857 -0.014126113 -410.40376 0 Loop time of 0.86269 on 1 procs for 477 steps with 116 atoms 53.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.403741656 -410.403763874 -410.403763874 Force two-norm initial, final = 0.0629082 1.65084e-05 Force max component initial, final = 0.0562848 1.20852e-05 Final line search alpha, max atom move = 1 1.20852e-05 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.776 | 0.776 | 0.776 | 0.0 | 89.95 Neigh | 0.0026789 | 0.0026789 | 0.0026789 | 0.0 | 0.31 Comm | 0.012644 | 0.012644 | 0.012644 | 0.0 | 1.47 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.01 Modify | 0.00044942 | 0.00044942 | 0.00044942 | 0.0 | 0.05 Other | | 0.07083 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 1300205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300205 -410.37776 -410.37776 36.578338 -93.842547 11.414361 192.1632 -410.37776 0 1300300 -410.37807 -410.37807 0.037247547 -4.2294239 1.8095845 2.531582 -410.37807 0 1300400 -410.37807 -410.37807 0.045927117 0.080898462 0.061210003 -0.0043271141 -410.37807 0 1300500 -410.37807 -410.37807 0.002151919 0.0016834798 0.0047886944 -1.6417077e-05 -410.37807 0 1300600 -410.37807 -410.37807 -8.4373143e-07 5.2102901e-06 -6.9869054e-06 -7.5457903e-07 -410.37807 0 1300700 -410.37807 -410.37807 -7.280566e-08 -8.4232432e-08 -4.90425e-08 -8.5142048e-08 -410.37807 0 1300785 -410.37807 -410.37807 -1.6677912e-09 -5.212512e-09 -1.5635521e-09 1.7726906e-09 -410.37807 0 Loop time of 0.659103 on 1 procs for 580 steps with 116 atoms 83.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.377761685 -410.378072993 -410.378072993 Force two-norm initial, final = 0.197987 5.45694e-12 Force max component initial, final = 0.164405 4.46017e-12 Final line search alpha, max atom move = 1 4.46017e-12 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54241 | 0.54241 | 0.54241 | 0.0 | 82.30 Neigh | 0.03875 | 0.03875 | 0.03875 | 0.0 | 5.88 Comm | 0.014919 | 0.014919 | 0.014919 | 0.0 | 2.26 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00056243 | 0.00056243 | 0.00056243 | 0.0 | 0.09 Other | | 0.06236 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 24 Dangerous builds = 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 : 1300785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300785 -410.33043 -410.33043 71.098684 -195.74775 11.584996 397.45881 -410.33043 0 1300800 -410.33139 -410.33139 -20.827074 29.9512 -20.500178 -71.932243 -410.33139 0 1300900 -410.3315 -410.3315 7.9241219 13.501619 1.5947973 8.6759494 -410.3315 0 1301000 -410.33151 -410.33151 0.082087308 0.52667054 -0.1187169 -0.16169172 -410.33151 0 1301100 -410.33151 -410.33151 -0.0092037837 -0.012905001 -0.0056309306 -0.0090754192 -410.33151 0 1301200 -410.33151 -410.33151 -7.6014138e-05 -0.0004395579 0.0019071984 -0.0016956829 -410.33151 0 1301300 -410.33151 -410.33151 -1.149347e-06 1.2855411e-05 1.0994123e-05 -2.7297576e-05 -410.33151 0 1301311 -410.33151 -410.33151 -1.6534181e-06 -1.7064484e-06 -1.7200031e-06 -1.5338028e-06 -410.33151 0 Loop time of 0.575979 on 1 procs for 526 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.330434415 -410.331508085 -410.331508085 Force two-norm initial, final = 0.40283 3.25116e-09 Force max component initial, final = 0.340058 1.47163e-09 Final line search alpha, max atom move = 1 1.47163e-09 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49333 | 0.49333 | 0.49333 | 0.0 | 85.65 Neigh | 0.023123 | 0.023123 | 0.023123 | 0.0 | 4.01 Comm | 0.01509 | 0.01509 | 0.01509 | 0.0 | 2.62 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00053573 | 0.00053573 | 0.00053573 | 0.0 | 0.09 Other | | 0.0438 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 50 Dangerous builds = 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 : 1301311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301311 -410.26814 -410.26814 170.71587 -235.63811 57.568229 690.21748 -410.26814 0 1301400 -410.27044 -410.27044 4.0683355 5.3790779 5.3495183 1.4764101 -410.27044 0 1301500 -410.27044 -410.27044 -0.00090025988 -0.44159675 -0.12958356 0.56847953 -410.27044 0 1301600 -410.27044 -410.27044 -0.0003922108 0.02441098 0.047868738 -0.073456351 -410.27044 0 1301700 -410.27044 -410.27044 0.0078098585 -0.0020311744 0.0061257194 0.01933503 -410.27044 0 1301800 -410.27044 -410.27044 0.00014916375 -0.002249013 0.0001171802 0.0025793241 -410.27044 0 1301885 -410.27044 -410.27044 -4.992272e-05 -2.3351393e-05 -8.8599218e-05 -3.7817549e-05 -410.27044 0 Loop time of 0.815707 on 1 procs for 574 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.268135182 -410.270440912 -410.270440912 Force two-norm initial, final = 0.654793 8.56788e-08 Force max component initial, final = 0.590574 7.58148e-08 Final line search alpha, max atom move = 1 7.58148e-08 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70693 | 0.70693 | 0.70693 | 0.0 | 86.67 Neigh | 0.018413 | 0.018413 | 0.018413 | 0.0 | 2.26 Comm | 0.03364 | 0.03364 | 0.03364 | 0.0 | 4.12 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.00052857 | 0.00052857 | 0.00052857 | 0.0 | 0.06 Other | | 0.05611 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 1301885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301885 -410.19757 -410.19757 220.55437 -245.38611 99.651244 807.39798 -410.19757 0 1301900 -410.20023 -410.20023 -103.33866 -313.28611 22.932343 -19.662199 -410.20023 0 1302000 -410.20064 -410.20064 -7.2849733 -2.7982022 -11.580279 -7.4764387 -410.20064 0 1302100 -410.20065 -410.20065 -1.082583 0.83711064 -2.3914629 -1.6933967 -410.20065 0 1302200 -410.20065 -410.20065 -0.57477678 -0.7344962 -1.1324186 0.14258447 -410.20065 0 1302300 -410.20065 -410.20065 0.012046326 -0.0097237804 0.034542141 0.011320618 -410.20065 0 1302400 -410.20065 -410.20065 0.0010168349 0.00050451696 -0.00047993246 0.0030259201 -410.20065 0 1302500 -410.20065 -410.20065 8.2282866e-06 4.7260037e-05 -4.6121659e-06 -1.7963012e-05 -410.20065 0 1302600 -410.20065 -410.20065 -1.80659e-06 5.340759e-06 6.4280984e-07 -1.1403339e-05 -410.20065 0 1302700 -410.20065 -410.20065 3.7331382e-09 3.5609068e-09 3.2677475e-10 7.311733e-09 -410.20065 0 1302800 -410.20065 -410.20065 2.0113466e-10 2.1537681e-09 3.6044776e-09 -5.1548417e-09 -410.20065 0 1302841 -410.20065 -410.20065 -1.8755769e-09 -1.5003118e-09 -1.7107519e-09 -2.415667e-09 -410.20065 0 Loop time of 1.57786 on 1 procs for 956 steps with 116 atoms 58.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.197568089 -410.200647359 -410.200647359 Force two-norm initial, final = 0.760535 3.28299e-12 Force max component initial, final = 0.690937 2.06685e-12 Final line search alpha, max atom move = 1 2.06685e-12 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3737 | 1.3737 | 1.3737 | 0.0 | 87.06 Neigh | 0.074995 | 0.074995 | 0.074995 | 0.0 | 4.75 Comm | 0.050463 | 0.050463 | 0.050463 | 0.0 | 3.20 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.01 Modify | 0.00087547 | 0.00087547 | 0.00087547 | 0.0 | 0.06 Other | | 0.07768 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 61 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1302841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302841 -410.12491 -410.12491 231.58577 -257.87273 104.95514 847.67489 -410.12491 0 1302900 -410.12811 -410.12811 -20.272736 3.1154449 -79.088926 15.155274 -410.12811 0 1303000 -410.12819 -410.12819 -0.67709523 -0.77608248 -0.68216597 -0.57303724 -410.12819 0 1303100 -410.12819 -410.12819 -0.20174395 -0.055886814 -0.25172542 -0.29761962 -410.12819 0 1303200 -410.12819 -410.12819 0.018429087 -0.15105263 0.018493112 0.18784677 -410.12819 0 1303300 -410.12819 -410.12819 -0.013657486 -0.017797796 -0.0091722255 -0.014002438 -410.12819 0 1303400 -410.12819 -410.12819 6.6253918e-05 5.6257046e-05 9.4732881e-05 4.7771828e-05 -410.12819 0 1303500 -410.12819 -410.12819 -5.3460588e-08 7.0841424e-08 -2.9693064e-07 6.5707452e-08 -410.12819 0 1303510 -410.12819 -410.12819 -6.0376972e-06 -5.4947812e-06 -6.1201587e-06 -6.4981516e-06 -410.12819 0 Loop time of 0.930516 on 1 procs for 669 steps with 116 atoms 73.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.124907325 -410.128189173 -410.128189173 Force two-norm initial, final = 0.797875 8.99168e-09 Force max component initial, final = 0.725542 5.56092e-09 Final line search alpha, max atom move = 1 5.56092e-09 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77893 | 0.77893 | 0.77893 | 0.0 | 83.71 Neigh | 0.03193 | 0.03193 | 0.03193 | 0.0 | 3.43 Comm | 0.041486 | 0.041486 | 0.041486 | 0.0 | 4.46 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.01 Modify | 0.00061131 | 0.00061131 | 0.00061131 | 0.0 | 0.07 Other | | 0.07744 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 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 : 1303510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303510 -410.05513 -410.05513 229.12766 -246.94304 103.66102 830.66499 -410.05513 0 1303600 -410.05819 -410.05819 -7.3573402 2.2358743 -34.853662 10.545767 -410.05819 0 1303700 -410.05821 -410.05821 -2.3638736 -0.098082166 0.81934266 -7.8128813 -410.05821 0 1303800 -410.05821 -410.05821 0.0073150651 1.0313609 -0.77740171 -0.23201401 -410.05821 0 1303900 -410.05821 -410.05821 0.17537885 0.65082266 0.22884357 -0.35352968 -410.05821 0 1304000 -410.05821 -410.05821 -0.0001705279 -0.0076058407 0.02908564 -0.021991383 -410.05821 0 1304024 -410.05821 -410.05821 -3.8891293e-06 4.3784497e-05 2.182278e-05 -7.7274666e-05 -410.05821 0 Loop time of 1.15525 on 1 procs for 514 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.055126826 -410.058211126 -410.058211126 Force two-norm initial, final = 0.780041 1.85173e-07 Force max component initial, final = 0.711127 6.61442e-08 Final line search alpha, max atom move = 1 6.61442e-08 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91968 | 0.91968 | 0.91968 | 0.0 | 79.61 Neigh | 0.10153 | 0.10153 | 0.10153 | 0.0 | 8.79 Comm | 0.041826 | 0.041826 | 0.041826 | 0.0 | 3.62 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00052714 | 0.00052714 | 0.00052714 | 0.0 | 0.05 Other | | 0.0916 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 97 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 : 1304024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304024 -409.99243 -409.99243 233.00789 -180.0196 103.34971 775.69356 -409.99243 0 1304100 -409.99505 -409.99505 -9.4676699 -13.522375 0.61421497 -15.494849 -409.99505 0 1304200 -409.9951 -409.9951 1.5540412 1.3952615 0.04001249 3.2268497 -409.9951 0 1304300 -409.9951 -409.9951 0.20377035 0.4820864 0.52499524 -0.39577058 -409.9951 0 1304400 -409.9951 -409.9951 -0.93568824 -0.94370292 -1.0816296 -0.7817322 -409.9951 0 1304500 -409.9951 -409.9951 -0.0067576796 -0.0070881055 -0.028449006 0.015264073 -409.9951 0 1304600 -409.9951 -409.9951 0.027962088 0.033208715 0.023146056 0.027531491 -409.9951 0 1304657 -409.9951 -409.9951 0.00021224399 -9.8661896e-05 0.00015405068 0.00058134319 -409.9951 0 Loop time of 1.28838 on 1 procs for 633 steps with 116 atoms 55.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.992433458 -409.995100578 -409.995100578 Force two-norm initial, final = 0.718013 1.12799e-06 Force max component initial, final = 0.664204 4.97736e-07 Final line search alpha, max atom move = 1 4.97736e-07 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0936 | 1.0936 | 1.0936 | 0.0 | 84.88 Neigh | 0.061462 | 0.061462 | 0.061462 | 0.0 | 4.77 Comm | 0.05116 | 0.05116 | 0.05116 | 0.0 | 3.97 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00064063 | 0.00064063 | 0.00064063 | 0.0 | 0.05 Other | | 0.08138 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 66 Dangerous builds = 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 : 1304657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304657 -409.94019 -409.94019 186.02557 -178.94094 81.700535 655.31713 -409.94019 0 1304700 -409.942 -409.942 -2.7780561 -1.8550503 -1.8353685 -4.6437495 -409.942 0 1304800 -409.94207 -409.94207 0.51746266 -0.65485449 0.86926277 1.3379797 -409.94207 0 1304900 -409.94207 -409.94207 -0.47718758 -0.84147292 -0.61602484 0.025935024 -409.94207 0 1305000 -409.94207 -409.94207 -0.048442106 0.25067711 -0.080151698 -0.31585173 -409.94207 0 1305100 -409.94207 -409.94207 0.00097881398 0.049383976 -0.0069863851 -0.039461149 -409.94207 0 1305200 -409.94207 -409.94207 2.3572471e-05 0.0001873496 0.00013556432 -0.0002521965 -409.94207 0 1305300 -409.94207 -409.94207 -6.7972717e-07 -1.5218565e-05 4.2252814e-05 -2.907343e-05 -409.94207 0 1305400 -409.94207 -409.94207 -2.3959855e-06 -1.1368533e-05 6.2413899e-06 -2.0608132e-06 -409.94207 0 1305461 -409.94207 -409.94207 -4.0690451e-09 -4.1170825e-09 4.3273039e-09 -1.2417357e-08 -409.94207 0 Loop time of 1.13067 on 1 procs for 804 steps with 116 atoms 71.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.940193686 -409.942071868 -409.942071868 Force two-norm initial, final = 0.611049 1.31195e-11 Force max component initial, final = 0.561253 1.06339e-11 Final line search alpha, max atom move = 1 1.06339e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93557 | 0.93557 | 0.93557 | 0.0 | 82.74 Neigh | 0.058073 | 0.058073 | 0.058073 | 0.0 | 5.14 Comm | 0.05395 | 0.05395 | 0.05395 | 0.0 | 4.77 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.02 Modify | 0.00078344 | 0.00078344 | 0.00078344 | 0.0 | 0.07 Other | | 0.08211 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 64 Dangerous builds = 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 : 1305461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305461 -409.89842 -409.89842 142.31231 -151.91248 61.563452 517.28596 -409.89842 0 1305500 -409.89953 -409.89953 -7.7740679 20.145739 -23.12704 -20.340902 -409.89953 0 1305600 -409.89958 -409.89958 -1.5815031 -2.3109697 -0.32019692 -2.1133425 -409.89958 0 1305700 -409.89958 -409.89958 1.4436367 2.4091124 0.72673285 1.1950649 -409.89958 0 1305800 -409.89958 -409.89958 -0.073067342 -0.061307112 -0.29616922 0.1382743 -409.89958 0 1305900 -409.89958 -409.89958 0.049959392 0.11131991 0.011883012 0.026675256 -409.89958 0 1306000 -409.89958 -409.89958 0.00017367537 -0.00012941845 0.00014468877 0.00050575581 -409.89958 0 1306100 -409.89958 -409.89958 4.5034387e-07 -3.331814e-05 -5.0933372e-06 3.9762509e-05 -409.89958 0 1306200 -409.89958 -409.89958 -1.882777e-06 -1.8119251e-06 -1.8888004e-06 -1.9476056e-06 -409.89958 0 1306234 -409.89958 -409.89958 -1.8375325e-08 1.0697837e-07 -9.2639245e-08 -6.9465105e-08 -409.89958 0 Loop time of 0.767795 on 1 procs for 773 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.898415248 -409.899582256 -409.899582256 Force two-norm initial, final = 0.484274 1.43537e-10 Force max component initial, final = 0.443113 9.16621e-11 Final line search alpha, max atom move = 1 9.16621e-11 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65299 | 0.65299 | 0.65299 | 0.0 | 85.05 Neigh | 0.017005 | 0.017005 | 0.017005 | 0.0 | 2.21 Comm | 0.020624 | 0.020624 | 0.020624 | 0.0 | 2.69 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.02 Modify | 0.00066209 | 0.00066209 | 0.00066209 | 0.0 | 0.09 Other | | 0.07636 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1306234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306234 -409.86853 -409.86853 144.36505 -95.604798 62.061567 466.63839 -409.86853 0 1306300 -409.86928 -409.86928 -21.021097 -31.085987 -19.775112 -12.202193 -409.86928 0 1306400 -409.8693 -409.8693 0.51613032 -0.14763449 0.45195253 1.2440729 -409.8693 0 1306500 -409.8693 -409.8693 0.53236468 1.1616638 -0.26865828 0.70408852 -409.8693 0 1306600 -409.8693 -409.8693 -0.14668479 -0.2697066 -0.17997508 0.0096273263 -409.8693 0 1306700 -409.8693 -409.8693 -0.0078146348 -0.027376319 -0.0066995954 0.01063201 -409.8693 0 1306800 -409.8693 -409.8693 -0.0024080719 0.0030442492 -0.021323475 0.011055011 -409.8693 0 1306900 -409.8693 -409.8693 -0.00072731547 -0.0086674119 -0.0066133271 0.013098793 -409.8693 0 1307000 -409.8693 -409.8693 2.9083449e-06 -9.1660925e-06 -2.3607351e-05 4.1498478e-05 -409.8693 0 1307100 -409.8693 -409.8693 4.0202587e-07 8.5726838e-07 2.2772023e-08 3.2603721e-07 -409.8693 0 1307186 -409.8693 -409.8693 -1.5969193e-09 3.5392092e-10 1.6334183e-09 -6.7780971e-09 -409.8693 0 Loop time of 1.02763 on 1 procs for 952 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.868534463 -409.869299892 -409.869299892 Force two-norm initial, final = 0.424166 7.11628e-12 Force max component initial, final = 0.399785 5.80667e-12 Final line search alpha, max atom move = 1 5.80667e-12 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89927 | 0.89927 | 0.89927 | 0.0 | 87.51 Neigh | 0.015795 | 0.015795 | 0.015795 | 0.0 | 1.54 Comm | 0.026004 | 0.026004 | 0.026004 | 0.0 | 2.53 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00090647 | 0.00090647 | 0.00090647 | 0.0 | 0.09 Other | | 0.08549 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1307186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307186 -409.85191 -409.85191 125.2355 6.6522492 45.295745 323.75852 -409.85191 0 1307200 -409.8522 -409.8522 -11.18745 -16.167684 -28.112593 10.717925 -409.8522 0 1307300 -409.85227 -409.85227 -3.0274533 -4.815279 -3.9961066 -0.27097438 -409.85227 0 1307400 -409.85227 -409.85227 0.63698032 0.0919898 0.55156063 1.2673905 -409.85227 0 1307500 -409.85227 -409.85227 0.38048893 -0.065017982 0.63640924 0.57007552 -409.85227 0 1307600 -409.85227 -409.85227 -0.0056669968 0.054541734 -0.060544049 -0.010998675 -409.85227 0 1307700 -409.85227 -409.85227 -0.0051135976 -0.015908076 0.020882363 -0.02031508 -409.85227 0 1307800 -409.85227 -409.85227 0.00017801607 -0.00034209155 -3.9986113e-05 0.00091612586 -409.85227 0 1307900 -409.85227 -409.85227 3.520761e-06 9.1412107e-05 8.9848662e-05 -0.00017069849 -409.85227 0 1307986 -409.85227 -409.85227 2.1236066e-08 2.671062e-08 2.3933574e-08 1.3064004e-08 -409.85227 0 Loop time of 1.29122 on 1 procs for 800 steps with 116 atoms 66.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.851906583 -409.85227013 -409.85227013 Force two-norm initial, final = 0.288122 4.48585e-11 Force max component initial, final = 0.277413 2.28898e-11 Final line search alpha, max atom move = 1 2.28898e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0991 | 1.0991 | 1.0991 | 0.0 | 85.12 Neigh | 0.017653 | 0.017653 | 0.017653 | 0.0 | 1.37 Comm | 0.064503 | 0.064503 | 0.064503 | 0.0 | 5.00 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00090361 | 0.00090361 | 0.00090361 | 0.0 | 0.07 Other | | 0.1089 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 34 Dangerous builds = 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 : 1307986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307986 -409.84888 -409.84888 35.316323 44.575665 4.3153426 57.05796 -409.84888 0 1308000 -409.84891 -409.84891 -7.6748181 15.966042 -8.1131515 -30.877345 -409.84891 0 1308100 -409.84891 -409.84891 1.2155893 1.5007963 1.1537039 0.99226782 -409.84891 0 1308200 -409.84891 -409.84891 0.1023743 -0.11750301 0.64468797 -0.22006207 -409.84891 0 1308300 -409.84891 -409.84891 0.01045821 0.01393241 0.0042601556 0.013182064 -409.84891 0 1308400 -409.84891 -409.84891 9.6919514e-08 2.8359916e-08 6.7454983e-09 2.5565313e-07 -409.84891 0 1308500 -409.84891 -409.84891 1.6899764e-08 1.2030529e-08 2.6707642e-08 1.1961121e-08 -409.84891 0 1308547 -409.84891 -409.84891 4.2553429e-09 3.4433915e-09 6.6698925e-09 2.6527447e-09 -409.84891 0 Loop time of 0.603039 on 1 procs for 561 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.848882019 -409.848913094 -409.848913094 Force two-norm initial, final = 0.0658388 6.92974e-12 Force max component initial, final = 0.0488955 5.71597e-12 Final line search alpha, max atom move = 1 5.71597e-12 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52482 | 0.52482 | 0.52482 | 0.0 | 87.03 Neigh | 0.0034025 | 0.0034025 | 0.0034025 | 0.0 | 0.56 Comm | 0.016868 | 0.016868 | 0.016868 | 0.0 | 2.80 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.02 Modify | 0.00062466 | 0.00062466 | 0.00062466 | 0.0 | 0.10 Other | | 0.05718 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 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 : 1308547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308547 -409.85835 -409.85835 -64.451708 -42.214994 -16.307004 -134.83313 -409.85835 0 1308600 -409.85844 -409.85844 -7.2852362 -7.9382569 0.38868299 -14.306135 -409.85844 0 1308700 -409.85844 -409.85844 0.97032837 0.8402653 1.111749 0.95897084 -409.85844 0 1308774 -409.85844 -409.85844 -0.0069037437 -0.13713004 0.025470301 0.090948509 -409.85844 0 Loop time of 0.262639 on 1 procs for 227 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.858347978 -409.858443755 -409.858443755 Force two-norm initial, final = 0.127533 0.000150865 Force max component initial, final = 0.115548 0.000117512 Final line search alpha, max atom move = 1 0.000117512 Iterations, force evaluations = 227 454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22012 | 0.22012 | 0.22012 | 0.0 | 83.81 Neigh | 0.0099416 | 0.0099416 | 0.0099416 | 0.0 | 3.79 Comm | 0.0077024 | 0.0077024 | 0.0077024 | 0.0 | 2.93 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.02 Modify | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.10 Other | | 0.02457 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1308774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308774 -409.88113 -409.88113 -83.583707 54.590898 -32.666677 -272.67534 -409.88113 0 1308800 -409.88144 -409.88144 -3.7477585 1.5568359 3.5511592 -16.351271 -409.88144 0 1308900 -409.88147 -409.88147 0.42526137 1.8027962 -0.23019665 -0.2968154 -409.88147 0 1309000 -409.88147 -409.88147 0.41160122 0.34489492 -0.063329223 0.95323796 -409.88147 0 1309100 -409.88147 -409.88147 -0.25102521 -0.30167649 -0.23177894 -0.21962021 -409.88147 0 1309200 -409.88147 -409.88147 6.8940982e-06 -1.2190109e-05 -6.4097691e-06 3.9282173e-05 -409.88147 0 1309300 -409.88147 -409.88147 -2.7112406e-09 4.1985374e-08 -3.6397029e-08 -1.3722067e-08 -409.88147 0 1309400 -409.88147 -409.88147 2.4346561e-09 5.5467247e-10 -3.175862e-10 7.0668821e-09 -409.88147 0 1309411 -409.88147 -409.88147 -3.9020748e-09 -1.0298148e-09 -5.3414279e-09 -5.3349817e-09 -409.88147 0 Loop time of 0.874722 on 1 procs for 637 steps with 116 atoms 83.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.881125882 -409.881470676 -409.881470676 Force two-norm initial, final = 0.250344 6.60973e-12 Force max component initial, final = 0.233661 4.57683e-12 Final line search alpha, max atom move = 1 4.57683e-12 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76308 | 0.76308 | 0.76308 | 0.0 | 87.24 Neigh | 0.019662 | 0.019662 | 0.019662 | 0.0 | 2.25 Comm | 0.021613 | 0.021613 | 0.021613 | 0.0 | 2.47 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00077391 | 0.00077391 | 0.00077391 | 0.0 | 0.09 Other | | 0.06945 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 1309411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309411 -409.91558 -409.91558 -113.16713 120.56128 -50.658638 -409.40404 -409.91558 0 1309500 -409.91636 -409.91636 -24.495731 -39.67829 -18.82478 -14.984123 -409.91636 0 1309600 -409.91637 -409.91637 -2.5114487 -2.865326 -1.8108009 -2.8582193 -409.91637 0 1309700 -409.91637 -409.91637 -0.45160066 -0.6410765 -0.85407715 0.14035166 -409.91637 0 1309800 -409.91637 -409.91637 -0.085782812 1.0821531 -0.1202575 -1.219244 -409.91637 0 1309900 -409.91637 -409.91637 -0.00013518835 0.00071149008 0.0037372601 -0.0048543152 -409.91637 0 1310000 -409.91637 -409.91637 1.3761555e-05 -0.00047127699 0.00034910986 0.0001634518 -409.91637 0 1310100 -409.91637 -409.91637 3.3151087e-07 -1.5896559e-05 1.995788e-05 -3.0667876e-06 -409.91637 0 1310200 -409.91637 -409.91637 2.8125357e-08 7.2684579e-08 4.8741003e-08 -3.704951e-08 -409.91637 0 1310300 -409.91637 -409.91637 1.4565491e-09 1.3501658e-09 2.5190774e-09 5.0040413e-10 -409.91637 0 1310363 -409.91637 -409.91637 9.7720878e-10 1.8794211e-09 -1.0888052e-10 1.1610858e-09 -409.91637 0 Loop time of 1.18198 on 1 procs for 952 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.915582784 -409.916365735 -409.916365735 Force two-norm initial, final = 0.383575 2.89876e-12 Force max component initial, final = 0.350796 1.61004e-12 Final line search alpha, max atom move = 1 1.61004e-12 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9815 | 0.9815 | 0.9815 | 0.0 | 83.04 Neigh | 0.051337 | 0.051337 | 0.051337 | 0.0 | 4.34 Comm | 0.027897 | 0.027897 | 0.027897 | 0.0 | 2.36 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.01 Modify | 0.00094414 | 0.00094414 | 0.00094414 | 0.0 | 0.08 Other | | 0.1201 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 42 Dangerous builds = 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 : 1310363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310363 -409.96091 -409.96091 -144.76506 163.34477 -65.280348 -532.3596 -409.96091 0 1310400 -409.96221 -409.96221 -31.868714 24.793387 -46.896752 -73.502776 -409.96221 0 1310500 -409.96226 -409.96226 -9.4748347 -7.7005674 -15.106642 -5.6172952 -409.96226 0 1310600 -409.96226 -409.96226 -1.9436744 -2.8998249 -0.93158292 -1.9996153 -409.96226 0 1310700 -409.96226 -409.96226 0.27593811 -0.40622221 1.2149769 0.019059611 -409.96226 0 1310800 -409.96226 -409.96226 0.00015083084 0.0011916362 0.00084244773 -0.0015815914 -409.96226 0 1310848 -409.96226 -409.96226 0.00083841331 0.0015385022 0.00071141886 0.00026531888 -409.96226 0 Loop time of 0.554604 on 1 procs for 485 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.960911009 -409.962263368 -409.962263368 Force two-norm initial, final = 0.500434 2.18135e-06 Force max component initial, final = 0.456097 1.31774e-06 Final line search alpha, max atom move = 1 1.31774e-06 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45052 | 0.45052 | 0.45052 | 0.0 | 81.23 Neigh | 0.039629 | 0.039629 | 0.039629 | 0.0 | 7.15 Comm | 0.016682 | 0.016682 | 0.016682 | 0.0 | 3.01 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 0.09 Other | | 0.04716 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 76 Dangerous builds = 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 : 1310848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310848 -410.01608 -410.01608 -195.44803 156.04894 -90.046049 -652.34698 -410.01608 0 1310900 -410.01808 -410.01808 -25.328036 -9.2161205 -38.127427 -28.640561 -410.01808 0 1311000 -410.01814 -410.01814 0.34203223 0.12469005 0.50376637 0.39764026 -410.01814 0 1311100 -410.01814 -410.01814 0.24254381 0.49009007 0.5183535 -0.28081212 -410.01814 0 1311200 -410.01814 -410.01814 0.0652873 -0.01973551 -0.031392131 0.24698954 -410.01814 0 1311300 -410.01814 -410.01814 0.0044588687 0.0045184453 0.0036344941 0.0052236666 -410.01814 0 1311400 -410.01814 -410.01814 -1.2131111e-06 -2.7740759e-05 -3.3580157e-05 5.7681583e-05 -410.01814 0 1311500 -410.01814 -410.01814 -2.5917922e-06 -1.7911898e-06 -2.728672e-06 -3.2555148e-06 -410.01814 0 1311600 -410.01814 -410.01814 1.9124904e-07 2.1673565e-07 2.2597347e-07 1.31038e-07 -410.01814 0 1311700 -410.01814 -410.01814 -1.6766246e-09 -8.7455097e-09 -1.8429564e-08 2.21452e-08 -410.01814 0 1311751 -410.01814 -410.01814 -1.1241505e-08 -3.8961422e-09 -1.2570673e-08 -1.7257701e-08 -410.01814 0 Loop time of 1.13974 on 1 procs for 903 steps with 116 atoms 84.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.016082355 -410.018139061 -410.018139061 Force two-norm initial, final = 0.605094 1.86748e-11 Force max component initial, final = 0.558812 1.47847e-11 Final line search alpha, max atom move = 1 1.47847e-11 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94742 | 0.94742 | 0.94742 | 0.0 | 83.13 Neigh | 0.062572 | 0.062572 | 0.062572 | 0.0 | 5.49 Comm | 0.028572 | 0.028572 | 0.028572 | 0.0 | 2.51 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.00093722 | 0.00093722 | 0.00093722 | 0.0 | 0.08 Other | | 0.1001 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 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 : 1311751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311751 -410.08027 -410.08027 -225.81454 168.66362 -101.03206 -745.07518 -410.08027 0 1311800 -410.08302 -410.08302 2.5191828 9.2753106 25.097294 -26.815056 -410.08302 0 1311900 -410.08314 -410.08314 -11.185855 -12.864122 -13.731662 -6.96178 -410.08314 0 1312000 -410.08314 -410.08314 -0.25648687 -0.078542064 -0.44248804 -0.24843052 -410.08314 0 1312100 -410.08314 -410.08314 0.092234752 0.11730869 0.089577123 0.069818442 -410.08314 0 1312200 -410.08314 -410.08314 -0.001326536 -0.0052463266 -0.0081190659 0.0093857844 -410.08314 0 1312300 -410.08314 -410.08314 -0.0018119099 -0.0025743723 -0.0046049913 0.0017436338 -410.08314 0 1312400 -410.08314 -410.08314 -0.00042547364 -0.00042404877 -0.00047181807 -0.00038055408 -410.08314 0 1312500 -410.08314 -410.08314 3.2933794e-06 7.2903681e-06 7.3874859e-06 -4.7977156e-06 -410.08314 0 1312600 -410.08314 -410.08314 -4.2991392e-09 -3.9837107e-09 3.1163759e-09 -1.2030083e-08 -410.08314 0 1312620 -410.08314 -410.08314 -5.3365818e-09 -1.6181105e-08 -2.5508705e-09 2.7222304e-09 -410.08314 0 Loop time of 1.14501 on 1 procs for 869 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.080272703 -410.083141702 -410.083141702 Force two-norm initial, final = 0.688918 1.73826e-11 Force max component initial, final = 0.638121 1.38526e-11 Final line search alpha, max atom move = 1 1.38526e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94288 | 0.94288 | 0.94288 | 0.0 | 82.35 Neigh | 0.061912 | 0.061912 | 0.061912 | 0.0 | 5.41 Comm | 0.026578 | 0.026578 | 0.026578 | 0.0 | 2.32 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.02 Modify | 0.00091386 | 0.00091386 | 0.00091386 | 0.0 | 0.08 Other | | 0.1125 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 94 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1312620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312620 -410.15114 -410.15114 -220.1003 226.35762 -97.592506 -789.06602 -410.15114 0 1312700 -410.15434 -410.15434 -5.2621822 5.4579817 -15.334737 -5.9097913 -410.15434 0 1312800 -410.15438 -410.15438 1.3306183 1.2941012 0.29878541 2.3989681 -410.15438 0 1312900 -410.15438 -410.15438 -0.42861823 -0.88272289 0.54395677 -0.94708856 -410.15438 0 1313000 -410.15438 -410.15438 0.13794824 0.15314214 0.19078446 0.069918106 -410.15438 0 1313100 -410.15438 -410.15438 -0.00070697904 0.027528698 -0.049358711 0.019709076 -410.15438 0 1313176 -410.15438 -410.15438 -0.0001524025 -0.00058390771 5.3794942e-05 7.2905271e-05 -410.15438 0 Loop time of 0.539214 on 1 procs for 556 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 = -410.151135152 -410.154382212 -410.154382212 Force two-norm initial, final = 0.738356 1.47583e-06 Force max component initial, final = 0.675627 4.9973e-07 Final line search alpha, max atom move = 1 4.9973e-07 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45125 | 0.45125 | 0.45125 | 0.0 | 83.69 Neigh | 0.025408 | 0.025408 | 0.025408 | 0.0 | 4.71 Comm | 0.016086 | 0.016086 | 0.016086 | 0.0 | 2.98 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00053596 | 0.00053596 | 0.00053596 | 0.0 | 0.10 Other | | 0.04585 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 56 Dangerous builds = 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 : 1313176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313176 -410.22408 -410.22408 -214.01843 233.11368 -94.754212 -780.41475 -410.22408 0 1313200 -410.22693 -410.22693 -91.072979 -120.25121 -100.53956 -52.428161 -410.22693 0 1313300 -410.22718 -410.22718 -2.5293183 -3.918689 -1.1209544 -2.5483115 -410.22718 0 1313400 -410.22718 -410.22718 -0.65315107 -1.0506664 -0.2080579 -0.70072889 -410.22718 0 1313500 -410.22718 -410.22718 -0.32750784 -0.66627754 -0.28144683 -0.034799143 -410.22718 0 1313600 -410.22718 -410.22718 -0.078144135 -0.18131684 -0.039491368 -0.013624201 -410.22718 0 1313700 -410.22718 -410.22718 -0.0039057194 -0.0067222128 0.0017337661 -0.0067287115 -410.22718 0 1313800 -410.22718 -410.22718 -0.0011098492 -0.00056678279 0.00050555355 -0.0032683184 -410.22718 0 1313892 -410.22718 -410.22718 -7.519247e-06 9.1995706e-05 -0.00010043833 -1.4115121e-05 -410.22718 0 Loop time of 0.999966 on 1 procs for 716 steps with 116 atoms 72.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.22408297 -410.227183047 -410.227183047 Force two-norm initial, final = 0.733189 3.02346e-07 Force max component initial, final = 0.668059 8.59675e-08 Final line search alpha, max atom move = 1 8.59675e-08 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85832 | 0.85832 | 0.85832 | 0.0 | 85.83 Neigh | 0.028379 | 0.028379 | 0.028379 | 0.0 | 2.84 Comm | 0.021208 | 0.021208 | 0.021208 | 0.0 | 2.12 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.01 Modify | 0.00070024 | 0.00070024 | 0.00070024 | 0.0 | 0.07 Other | | 0.09123 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 66 Dangerous builds = 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 : 1313892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313892 -410.29218 -410.29218 -188.57004 224.7475 -71.695852 -718.76176 -410.29218 0 1313900 -410.29417 -410.29417 -70.272171 37.227986 161.84394 -409.88844 -410.29417 0 1314000 -410.29485 -410.29485 7.0561319 9.598942 5.6513629 5.9180909 -410.29485 0 1314100 -410.29486 -410.29486 0.92240501 1.8638619 0.96118593 -0.057832795 -410.29486 0 1314200 -410.29486 -410.29486 0.00047266037 -0.00039470595 0.0010729678 0.00073971925 -410.29486 0 1314300 -410.29486 -410.29486 -2.0421634e-05 -0.00082587881 0.00081560702 -5.0993122e-05 -410.29486 0 1314400 -410.29486 -410.29486 -1.0053962e-06 -1.2253249e-06 -1.4043498e-06 -3.8651383e-07 -410.29486 0 1314500 -410.29486 -410.29486 1.3116099e-07 2.4191102e-07 3.0129428e-07 -1.4972233e-07 -410.29486 0 1314600 -410.29486 -410.29486 -3.9758643e-10 2.2785208e-08 -9.6749157e-10 -2.3010476e-08 -410.29486 0 1314700 -410.29486 -410.29486 1.0546294e-08 6.7710584e-09 1.6993043e-08 7.874781e-09 -410.29486 0 1314800 -410.29486 -410.29486 -1.2150344e-08 -3.8779779e-09 -1.4643654e-08 -1.79294e-08 -410.29486 0 1314842 -410.29486 -410.29486 -3.0006908e-10 -3.7653502e-09 7.379342e-10 2.1272087e-09 -410.29486 0 Loop time of 1.03591 on 1 procs for 950 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 = -410.292178113 -410.294860039 -410.294860039 Force two-norm initial, final = 0.6764 4.14736e-12 Force max component initial, final = 0.615158 3.22121e-12 Final line search alpha, max atom move = 1 3.22121e-12 Iterations, force evaluations = 950 1899 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85155 | 0.85155 | 0.85155 | 0.0 | 82.20 Neigh | 0.061648 | 0.061648 | 0.061648 | 0.0 | 5.95 Comm | 0.030418 | 0.030418 | 0.030418 | 0.0 | 2.94 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.00098372 | 0.00098372 | 0.00098372 | 0.0 | 0.09 Other | | 0.09112 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 98 Dangerous builds = 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 : 1314842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314842 -410.34975 -410.34975 -111.79623 232.20652 -12.735042 -554.86018 -410.34975 0 1314900 -410.35144 -410.35144 -75.129599 -84.739662 -20.747085 -119.90205 -410.35144 0 1315000 -410.35148 -410.35148 2.5659612 2.3372734 1.5765381 3.7840722 -410.35148 0 1315100 -410.35148 -410.35148 -0.56698036 -0.33417718 -1.3034073 -0.063356626 -410.35148 0 1315200 -410.35148 -410.35148 -0.39832752 -0.1975241 -0.50542396 -0.4920345 -410.35148 0 1315250 -410.35148 -410.35148 0.00095296821 0.0018280967 0.005807786 -0.004776978 -410.35148 0 Loop time of 0.515095 on 1 procs for 408 steps with 116 atoms 81.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.349748053 -410.351483327 -410.351483327 Force two-norm initial, final = 0.538349 1.23363e-05 Force max component initial, final = 0.474796 4.9694e-06 Final line search alpha, max atom move = 1 4.9694e-06 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43387 | 0.43387 | 0.43387 | 0.0 | 84.23 Neigh | 0.014431 | 0.014431 | 0.014431 | 0.0 | 2.80 Comm | 0.02892 | 0.02892 | 0.02892 | 0.0 | 5.61 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.01 Modify | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 0.08 Other | | 0.03739 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1315250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315250 -410.39019 -410.39019 -72.080477 144.41939 -42.389901 -318.27092 -410.39019 0 1315300 -410.39093 -410.39093 4.4399374 25.426393 -8.8898891 -3.2166914 -410.39093 0 1315400 -410.39095 -410.39095 -0.80030685 -0.43479158 -1.1374664 -0.82866259 -410.39095 0 1315500 -410.39096 -410.39096 -0.16290377 -0.20821699 -0.14232134 -0.13817298 -410.39096 0 1315600 -410.39096 -410.39096 0.0069954856 0.016442222 -0.0064894732 0.011033708 -410.39096 0 1315700 -410.39096 -410.39096 -2.0168788e-07 -1.2460423e-06 8.7124635e-07 -2.3026772e-07 -410.39096 0 1315800 -410.39096 -410.39096 3.7799138e-09 6.284374e-09 9.649362e-09 -4.5939946e-09 -410.39096 0 1315895 -410.39096 -410.39096 5.6783562e-09 3.6643432e-10 9.4757871e-09 7.1928471e-09 -410.39096 0 Loop time of 0.792211 on 1 procs for 645 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.390187185 -410.39095534 -410.39095534 Force two-norm initial, final = 0.32072 1.02569e-11 Force max component initial, final = 0.272315 8.10752e-12 Final line search alpha, max atom move = 1 8.10752e-12 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66378 | 0.66378 | 0.66378 | 0.0 | 83.79 Neigh | 0.028787 | 0.028787 | 0.028787 | 0.0 | 3.63 Comm | 0.020435 | 0.020435 | 0.020435 | 0.0 | 2.58 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.02 Modify | 0.00068402 | 0.00068402 | 0.00068402 | 0.0 | 0.09 Other | | 0.0784 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1315895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315895 -410.4079 -410.4079 -6.2192657 71.730062 -8.3487143 -82.039144 -410.4079 0 1315900 -410.40798 -410.40798 -19.929503 5.4030817 -64.43981 -0.7517803 -410.40798 0 1316000 -410.408 -410.408 -0.40864901 -0.32091602 -0.47412308 -0.43090793 -410.408 0 1316100 -410.408 -410.408 -0.32975511 -0.22999327 -1.0797156 0.32044353 -410.408 0 1316200 -410.408 -410.408 -0.019908735 -0.012130387 -0.0081451003 -0.039450718 -410.408 0 1316300 -410.408 -410.408 0.00080536097 0.0012046574 0.0047822468 -0.0035708214 -410.408 0 1316400 -410.408 -410.408 0.00025546067 -0.00014540148 0.00015720964 0.00075457387 -410.408 0 1316500 -410.408 -410.408 -8.6138468e-07 -1.7525036e-06 -1.5493722e-07 -6.7671324e-07 -410.408 0 1316600 -410.408 -410.408 -1.058788e-08 -7.9707827e-09 -1.3269532e-08 -1.0523326e-08 -410.408 0 1316662 -410.408 -410.408 1.4017499e-09 -5.9408245e-09 4.3321928e-09 5.8138815e-09 -410.408 0 Loop time of 1.03078 on 1 procs for 767 steps with 116 atoms 74.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.407897193 -410.407996477 -410.407996477 Force two-norm initial, final = 0.103672 9.32363e-12 Force max component initial, final = 0.0701889 5.08234e-12 Final line search alpha, max atom move = 1 5.08234e-12 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90005 | 0.90005 | 0.90005 | 0.0 | 87.32 Neigh | 0.0057116 | 0.0057116 | 0.0057116 | 0.0 | 0.55 Comm | 0.02164 | 0.02164 | 0.02164 | 0.0 | 2.10 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00075173 | 0.00075173 | 0.00075173 | 0.0 | 0.07 Other | | 0.1025 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1316662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316662 -410.40027 -410.40027 -2.0300185 -53.804809 16.978485 30.736269 -410.40027 0 1316700 -410.40031 -410.40031 -0.58417815 0.81423657 1.9548449 -4.5216159 -410.40031 0 1316800 -410.40031 -410.40031 0.59365816 -1.9377185 1.7942735 1.9244195 -410.40031 0 1316900 -410.40032 -410.40032 -0.53474425 0.078495912 -0.98187756 -0.7008511 -410.40032 0 1317000 -410.40032 -410.40032 -0.080806459 -0.27295002 0.22007236 -0.18954172 -410.40032 0 1317100 -410.40032 -410.40032 -0.00075665612 -0.00032869829 -0.00068004782 -0.0012612222 -410.40032 0 1317200 -410.40032 -410.40032 -4.3194759e-06 5.3234702e-05 -3.5202984e-05 -3.0990145e-05 -410.40032 0 1317300 -410.40032 -410.40032 3.5114187e-07 4.1498877e-07 1.8436223e-07 4.540746e-07 -410.40032 0 1317318 -410.40032 -410.40032 5.1080691e-08 1.7037769e-08 -1.9722546e-07 3.3342976e-07 -410.40032 0 Loop time of 1.2711 on 1 procs for 656 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.40027255 -410.400315387 -410.400315387 Force two-norm initial, final = 0.0618801 3.33627e-10 Force max component initial, final = 0.0460326 2.85259e-10 Final line search alpha, max atom move = 1 2.85259e-10 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.129 | 1.129 | 1.129 | 0.0 | 88.82 Neigh | 0.01528 | 0.01528 | 0.01528 | 0.0 | 1.20 Comm | 0.017692 | 0.017692 | 0.017692 | 0.0 | 1.39 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.01 Modify | 0.00066161 | 0.00066161 | 0.00066161 | 0.0 | 0.05 Other | | 0.1084 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 1317318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317318 -410.36885 -410.36885 31.381666 -164.31621 20.346977 238.11423 -410.36885 0 1317400 -410.36929 -410.36929 20.956074 14.415045 45.669326 2.7838508 -410.36929 0 1317500 -410.36929 -410.36929 -0.047292733 0.61285541 -0.0036300055 -0.7511036 -410.36929 0 1317600 -410.36929 -410.36929 -0.057752491 -0.029677292 -0.058047239 -0.085532943 -410.36929 0 1317700 -410.36929 -410.36929 0.00020269967 -0.0014410048 0.0039116044 -0.0018625006 -410.36929 0 1317800 -410.36929 -410.36929 4.4884523e-09 1.9091287e-07 -1.1416992e-07 -6.3277591e-08 -410.36929 0 1317871 -410.36929 -410.36929 -3.7128966e-09 -8.7564025e-08 -1.1080809e-07 1.8723343e-07 -410.36929 0 Loop time of 0.767063 on 1 procs for 553 steps with 116 atoms 69.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.368850666 -410.36929449 -410.36929449 Force two-norm initial, final = 0.262986 2.05509e-10 Force max component initial, final = 0.203719 1.60172e-10 Final line search alpha, max atom move = 1 1.60172e-10 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63506 | 0.63506 | 0.63506 | 0.0 | 82.79 Neigh | 0.019774 | 0.019774 | 0.019774 | 0.0 | 2.58 Comm | 0.024259 | 0.024259 | 0.024259 | 0.0 | 3.16 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.00055528 | 0.00055528 | 0.00055528 | 0.0 | 0.07 Other | | 0.08734 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 20 Dangerous builds = 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 : 1317871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317871 -410.31859 -410.31859 83.736421 -235.82835 39.299682 447.73793 -410.31859 0 1317900 -410.31981 -410.31981 11.87374 -23.835859 20.6998 38.757281 -410.31981 0 1318000 -410.31988 -410.31988 3.940062 3.5276877 0.92285418 7.3696442 -410.31988 0 1318100 -410.31988 -410.31988 -0.54754198 -2.6395049 0.11459118 0.88228776 -410.31988 0 1318200 -410.31988 -410.31988 -0.081385986 -0.16389448 -0.79827705 0.71801357 -410.31988 0 1318300 -410.31988 -410.31988 -1.1260112 -1.663435 -0.86604305 -0.84855564 -410.31988 0 1318400 -410.31988 -410.31988 -0.064585504 -0.013772941 0.10264535 -0.28262892 -410.31988 0 1318500 -410.31988 -410.31988 0.0092294359 0.092553196 -0.016468778 -0.04839611 -410.31988 0 1318600 -410.31988 -410.31988 -0.023657717 0.013915226 -0.14865616 0.063767782 -410.31988 0 1318700 -410.31988 -410.31988 -0.0053093779 -0.0086311826 0.002402273 -0.0096992239 -410.31988 0 1318800 -410.31988 -410.31988 -0.00032270987 -0.00046681621 -0.00017877778 -0.00032253562 -410.31988 0 1318875 -410.31988 -410.31988 1.9004937e-06 -1.8192656e-05 1.6564007e-05 7.33013e-06 -410.31988 0 Loop time of 1.0735 on 1 procs for 1004 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.318585098 -410.319881663 -410.319881663 Force two-norm initial, final = 0.459021 2.22483e-08 Force max component initial, final = 0.383078 1.55699e-08 Final line search alpha, max atom move = 1 1.55699e-08 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93216 | 0.93216 | 0.93216 | 0.0 | 86.83 Neigh | 0.017382 | 0.017382 | 0.017382 | 0.0 | 1.62 Comm | 0.026034 | 0.026034 | 0.026034 | 0.0 | 2.43 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.00086021 | 0.00086021 | 0.00086021 | 0.0 | 0.08 Other | | 0.09688 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 Neighbor list builds = 40 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1318875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318875 -410.25513 -410.25513 194.68084 -238.59243 107.28115 715.3538 -410.25513 0 1318900 -410.25741 -410.25741 -268.44371 -253.83025 -335.82921 -215.67168 -410.25741 0 1319000 -410.2576 -410.2576 4.4913092 5.4834865 -1.5458287 9.5362698 -410.2576 0 1319100 -410.2576 -410.2576 0.29936911 0.918785 0.13479074 -0.1554684 -410.2576 0 1319200 -410.2576 -410.2576 -0.15837835 -0.64202777 0.22690907 -0.060016348 -410.2576 0 1319300 -410.2576 -410.2576 -0.0056393495 0.030892808 -0.0035083056 -0.044302551 -410.2576 0 1319400 -410.2576 -410.2576 0.008721675 0.009683315 0.0092509918 0.0072307182 -410.2576 0 1319500 -410.2576 -410.2576 0.0002414718 0.00018438274 0.00037137644 0.00016865621 -410.2576 0 1319600 -410.2576 -410.2576 -1.2417347e-06 -1.1579764e-06 -1.4160682e-06 -1.1511596e-06 -410.2576 0 1319700 -410.2576 -410.2576 1.3474437e-08 -4.0574256e-09 -1.9232929e-08 6.3713665e-08 -410.2576 0 1319800 -410.2576 -410.2576 1.2089078e-08 9.4495716e-09 1.1490029e-08 1.5327634e-08 -410.2576 0 1319854 -410.2576 -410.2576 -5.4980876e-09 -4.3282677e-09 -6.317297e-09 -5.8486981e-09 -410.2576 0 Loop time of 1.25402 on 1 procs for 979 steps with 116 atoms 76.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.25513387 -410.257601074 -410.257601074 Force two-norm initial, final = 0.681097 8.52008e-12 Force max component initial, final = 0.61209 5.4058e-12 Final line search alpha, max atom move = 1 5.4058e-12 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0477 | 1.0477 | 1.0477 | 0.0 | 83.55 Neigh | 0.031227 | 0.031227 | 0.031227 | 0.0 | 2.49 Comm | 0.061812 | 0.061812 | 0.061812 | 0.0 | 4.93 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.02 Modify | 0.00094318 | 0.00094318 | 0.00094318 | 0.0 | 0.08 Other | | 0.1121 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 1319854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319854 -410.18569 -410.18569 213.11257 -261.42067 111.11526 789.64313 -410.18569 0 1319900 -410.18854 -410.18854 -1.8686231 -33.907701 56.262868 -27.961036 -410.18854 0 1320000 -410.18863 -410.18863 1.3398443 -1.2473566 2.79471 2.4721795 -410.18863 0 1320100 -410.18863 -410.18863 -0.019475085 1.1086107 -1.7333478 0.5663118 -410.18863 0 1320200 -410.18863 -410.18863 -0.20796121 0.44139258 -0.0061509673 -1.0591252 -410.18863 0 1320300 -410.18863 -410.18863 -0.00049034757 0.0045871764 -0.026796645 0.020738426 -410.18863 0 1320400 -410.18863 -410.18863 -2.461533e-05 -0.0004728251 -7.012682e-05 0.00046910593 -410.18863 0 1320500 -410.18863 -410.18863 -9.1544569e-08 5.1606585e-08 -1.0833666e-06 7.5712634e-07 -410.18863 0 1320600 -410.18863 -410.18863 -1.8235572e-07 -2.6559285e-07 -6.0972471e-09 -2.7537706e-07 -410.18863 0 1320678 -410.18863 -410.18863 -5.5684698e-09 -3.9162393e-09 -1.0760312e-08 -2.0288575e-09 -410.18863 0 Loop time of 1.04145 on 1 procs for 824 steps with 116 atoms 73.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.185689666 -410.188626974 -410.188626974 Force two-norm initial, final = 0.750368 1.05877e-11 Force max component initial, final = 0.675767 9.20949e-12 Final line search alpha, max atom move = 1 9.20949e-12 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85881 | 0.85881 | 0.85881 | 0.0 | 82.46 Neigh | 0.027165 | 0.027165 | 0.027165 | 0.0 | 2.61 Comm | 0.043177 | 0.043177 | 0.043177 | 0.0 | 4.15 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.006547 | 0.006547 | 0.006547 | 0.0 | 0.63 Other | | 0.1056 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1320678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320678 -410.23264 -410.23264 -136.7848 -20.767932 104.46709 -494.05354 -410.23264 0 1320700 -410.23371 -410.23371 -23.772289 -21.767671 -13.743243 -35.805955 -410.23371 0 1320800 -410.23383 -410.23383 1.176705 0.95401961 1.2145063 1.3615891 -410.23383 0 1320900 -410.23383 -410.23383 -1.2574571 0.03170777 -1.3393642 -2.4647149 -410.23383 0 1321000 -410.23383 -410.23383 -0.068758886 0.023165466 -0.20844203 -0.021000097 -410.23383 0 1321100 -410.23383 -410.23383 0.11148006 0.10412247 0.085637278 0.14468044 -410.23383 0 1321200 -410.23383 -410.23383 -2.4209742e-05 0.00012393013 0.00017833463 -0.00037489399 -410.23383 0 1321300 -410.23383 -410.23383 -0.00021436451 -0.0002847859 -0.00025102188 -0.00010728575 -410.23383 0 1321400 -410.23383 -410.23383 5.5300562e-07 -6.6754707e-07 8.453933e-07 1.4811706e-06 -410.23383 0 1321500 -410.23383 -410.23383 2.6831991e-09 5.7738636e-09 3.9675177e-09 -1.6917839e-09 -410.23383 0 1321600 -410.23383 -410.23383 -6.6360284e-10 -2.0954446e-09 -1.635415e-09 1.7400511e-09 -410.23383 0 1321700 -410.23383 -410.23383 1.0386109e-09 -4.2502661e-11 9.3469369e-10 2.2236418e-09 -410.23383 0 1321720 -410.23383 -410.23383 8.8403535e-10 -2.2292401e-09 9.8347781e-10 3.8978684e-09 -410.23383 0 Loop time of 1.08105 on 1 procs for 1042 steps with 116 atoms 88.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.232643435 -410.233832807 -410.233832807 Force two-norm initial, final = 0.45262 4.22891e-12 Force max component initial, final = 0.422884 3.33673e-12 Final line search alpha, max atom move = 1 3.33673e-12 Iterations, force evaluations = 1042 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92257 | 0.92257 | 0.92257 | 0.0 | 85.34 Neigh | 0.03534 | 0.03534 | 0.03534 | 0.0 | 3.27 Comm | 0.038438 | 0.038438 | 0.038438 | 0.0 | 3.56 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.02 Modify | 0.00095916 | 0.00095916 | 0.00095916 | 0.0 | 0.09 Other | | 0.08353 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1321720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321720 -410.16528 -410.16528 187.04409 -276.91883 91.8723 746.1788 -410.16528 0 1321800 -410.1679 -410.1679 2.588851 -4.7795072 3.9371317 8.6089284 -410.1679 0 1321900 -410.16791 -410.16791 0.41852585 -1.8518624 3.4865443 -0.37910429 -410.16791 0 1322000 -410.16791 -410.16791 0.76149783 1.8716489 -0.072391628 0.48523623 -410.16791 0 1322100 -410.16791 -410.16791 -0.022712389 0.12164614 -0.20527559 0.015492281 -410.16791 0 1322200 -410.16791 -410.16791 -5.8447915e-05 -5.2451332e-05 -4.178651e-08 -0.00012285063 -410.16791 0 1322300 -410.16791 -410.16791 -1.614069e-07 4.8884939e-07 -1.8611484e-07 -7.8695524e-07 -410.16791 0 1322305 -410.16791 -410.16791 -1.0117655e-06 1.7375474e-07 -2.6109376e-06 -5.9811372e-07 -410.16791 0 Loop time of 0.644496 on 1 procs for 585 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.165283978 -410.167908439 -410.167908439 Force two-norm initial, final = 0.715489 2.69558e-09 Force max component initial, final = 0.638609 2.23475e-09 Final line search alpha, max atom move = 1 2.23475e-09 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54819 | 0.54819 | 0.54819 | 0.0 | 85.06 Neigh | 0.031525 | 0.031525 | 0.031525 | 0.0 | 4.89 Comm | 0.016924 | 0.016924 | 0.016924 | 0.0 | 2.63 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00053287 | 0.00053287 | 0.00053287 | 0.0 | 0.08 Other | | 0.04722 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 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 : 1322305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322305 -410.10214 -410.10214 185.18893 -257.20599 85.319747 727.45303 -410.10214 0 1322400 -410.10455 -410.10455 7.027471 8.9885156 9.5336881 2.5602092 -410.10455 0 1322500 -410.10457 -410.10457 -0.36419125 -2.7076566 0.29391456 1.3211683 -410.10457 0 1322600 -410.10457 -410.10457 0.18208118 -0.035985479 0.33923546 0.24299356 -410.10457 0 1322700 -410.10457 -410.10457 0.060914955 0.024646973 0.091591293 0.066506598 -410.10457 0 1322800 -410.10457 -410.10457 0.00050359399 -0.0029325245 0.0047672922 -0.00032398568 -410.10457 0 1322900 -410.10457 -410.10457 0.00017814127 0.00016042973 0.00021113328 0.00016286081 -410.10457 0 1323000 -410.10457 -410.10457 5.2998292e-06 3.4530603e-06 8.1996486e-06 4.2467788e-06 -410.10457 0 1323025 -410.10457 -410.10457 3.5014966e-08 5.6899474e-07 -5.2542621e-07 6.1476366e-08 -410.10457 0 Loop time of 0.744115 on 1 procs for 720 steps with 116 atoms 88.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.102135885 -410.104569625 -410.104569625 Force two-norm initial, final = 0.693015 7.08152e-10 Force max component initial, final = 0.622693 4.87249e-10 Final line search alpha, max atom move = 1 4.87249e-10 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61163 | 0.61163 | 0.61163 | 0.0 | 82.20 Neigh | 0.024987 | 0.024987 | 0.024987 | 0.0 | 3.36 Comm | 0.019289 | 0.019289 | 0.019289 | 0.0 | 2.59 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00061131 | 0.00061131 | 0.00061131 | 0.0 | 0.08 Other | | 0.08748 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 60 Dangerous builds = 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 : 1323025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323025 -410.04606 -410.04606 192.03104 -179.49103 83.815876 671.76828 -410.04606 0 1323100 -410.04809 -410.04809 -6.8351453 1.8321119 -21.918075 -0.41947232 -410.04809 0 1323200 -410.04812 -410.04812 0.7021323 0.39934728 1.0374561 0.6695935 -410.04812 0 1323300 -410.04812 -410.04812 -0.00076663616 0.039933937 -0.017412566 -0.02482128 -410.04812 0 1323400 -410.04812 -410.04812 0.0010303638 0.013147789 -0.011920928 0.0018642303 -410.04812 0 1323500 -410.04812 -410.04812 -1.3770422e-07 -7.9272662e-08 -2.3818665e-07 -9.5653346e-08 -410.04812 0 1323600 -410.04812 -410.04812 4.1071496e-09 6.5306643e-09 5.4607398e-09 3.3004465e-10 -410.04812 0 1323666 -410.04812 -410.04812 8.5606461e-10 2.288213e-09 7.6276535e-10 -4.827845e-10 -410.04812 0 Loop time of 0.70699 on 1 procs for 641 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.046063547 -410.048120344 -410.048120344 Force two-norm initial, final = 0.626037 2.8378e-12 Force max component initial, final = 0.575131 1.95971e-12 Final line search alpha, max atom move = 1 1.95971e-12 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61012 | 0.61012 | 0.61012 | 0.0 | 86.30 Neigh | 0.024676 | 0.024676 | 0.024676 | 0.0 | 3.49 Comm | 0.018047 | 0.018047 | 0.018047 | 0.0 | 2.55 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.01 Modify | 0.00059032 | 0.00059032 | 0.00059032 | 0.0 | 0.08 Other | | 0.05345 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 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 : 1323666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323666 -410.00038 -410.00038 150.86331 -169.00257 64.592969 556.99952 -410.00038 0 1323700 -410.0017 -410.0017 1.2510745 -0.39532057 7.0808464 -2.9323023 -410.0017 0 1323800 -410.00177 -410.00177 -5.6429193 -4.4254596 -4.3825282 -8.12077 -410.00177 0 1323900 -410.00177 -410.00177 -1.7261256 -1.2922028 -2.9194764 -0.96669749 -410.00177 0 1324000 -410.00177 -410.00177 -0.96847997 -0.84186172 -1.0576955 -1.0058827 -410.00177 0 1324100 -410.00177 -410.00177 0.017055516 0.035033431 0.071379169 -0.055246051 -410.00177 0 1324200 -410.00177 -410.00177 7.6752068e-07 -0.00038022811 -7.7018503e-05 0.00045954917 -410.00177 0 1324281 -410.00177 -410.00177 4.7800797e-05 0.0003716505 8.3849319e-05 -0.00031209742 -410.00177 0 Loop time of 0.953705 on 1 procs for 615 steps with 116 atoms 62.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.00037556 -410.00177481 -410.00177481 Force two-norm initial, final = 0.522831 4.24194e-07 Force max component initial, final = 0.476965 3.18339e-07 Final line search alpha, max atom move = 1 3.18339e-07 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8046 | 0.8046 | 0.8046 | 0.0 | 84.37 Neigh | 0.055164 | 0.055164 | 0.055164 | 0.0 | 5.78 Comm | 0.017305 | 0.017305 | 0.017305 | 0.0 | 1.81 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.01 Modify | 0.00059986 | 0.00059986 | 0.00059986 | 0.0 | 0.06 Other | | 0.07593 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 1324281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324281 -409.96516 -409.96516 108.99164 -140.38199 46.96361 420.39329 -409.96516 0 1324300 -409.96587 -409.96587 120.9128 172.69504 90.041416 100.00193 -409.96587 0 1324400 -409.96596 -409.96596 0.3072306 1.3488479 0.53648924 -0.96364534 -409.96596 0 1324500 -409.96596 -409.96596 0.32365102 1.1518219 -0.6404925 0.45962366 -409.96596 0 1324600 -409.96596 -409.96596 0.12920588 -0.42280843 0.39715855 0.41326752 -409.96596 0 1324700 -409.96596 -409.96596 -0.19561342 -0.31445656 -0.3194942 0.04711049 -409.96596 0 1324739 -409.96596 -409.96596 0.041609507 0.058773156 0.036934116 0.02912125 -409.96596 0 Loop time of 0.833941 on 1 procs for 458 steps with 116 atoms 57.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.965159743 -409.965957578 -409.965957578 Force two-norm initial, final = 0.397425 8.18233e-05 Force max component initial, final = 0.360043 5.03466e-05 Final line search alpha, max atom move = 1 5.03466e-05 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73262 | 0.73262 | 0.73262 | 0.0 | 87.85 Neigh | 0.017043 | 0.017043 | 0.017043 | 0.0 | 2.04 Comm | 0.013905 | 0.013905 | 0.013905 | 0.0 | 1.67 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00049281 | 0.00049281 | 0.00049281 | 0.0 | 0.06 Other | | 0.06979 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1324739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324739 -409.9414 -409.9414 73.626044 -88.365397 31.746159 277.49737 -409.9414 0 1324800 -409.94174 -409.94174 -1.4022439 -4.5004378 0.85119562 -0.55748955 -409.94174 0 1324900 -409.94174 -409.94174 -1.1135364 -1.1725747 -1.3069843 -0.86105042 -409.94174 0 1325000 -409.94174 -409.94174 0.1047787 -0.059528018 0.12388616 0.24997794 -409.94174 0 1325100 -409.94174 -409.94174 0.03353662 0.19887704 -0.054362583 -0.043904603 -409.94174 0 1325143 -409.94174 -409.94174 -0.03326886 0.04152351 -0.12217351 -0.019156575 -409.94174 0 Loop time of 0.496623 on 1 procs for 404 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.941398049 -409.941744926 -409.941744926 Force two-norm initial, final = 0.261233 0.000127319 Force max component initial, final = 0.237687 0.000104653 Final line search alpha, max atom move = 1 0.000104653 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39869 | 0.39869 | 0.39869 | 0.0 | 80.28 Neigh | 0.037218 | 0.037218 | 0.037218 | 0.0 | 7.49 Comm | 0.012957 | 0.012957 | 0.012957 | 0.0 | 2.61 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.08 Other | | 0.0473 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1325143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325143 -409.93095 -409.93095 124.45683 76.26584 36.195446 260.9092 -409.93095 0 1325200 -409.93115 -409.93115 7.9367009 8.7108674 8.4931349 6.6061004 -409.93115 0 1325300 -409.93116 -409.93116 -0.71354458 -0.83791758 -0.37834087 -0.92437528 -409.93116 0 1325400 -409.93116 -409.93116 -0.77080492 -0.79596483 -0.56519633 -0.95125359 -409.93116 0 1325500 -409.93116 -409.93116 -0.28079546 -0.31498472 -0.038030709 -0.48937094 -409.93116 0 1325600 -409.93116 -409.93116 -0.014895419 -0.020030327 -0.0058200153 -0.018835914 -409.93116 0 1325700 -409.93116 -409.93116 -4.3139323e-05 -9.3091732e-05 -1.654268e-05 -1.9783556e-05 -409.93116 0 1325800 -409.93116 -409.93116 -1.5743995e-06 -7.6154934e-07 -2.6766303e-06 -1.2850189e-06 -409.93116 0 1325900 -409.93116 -409.93116 3.0206523e-08 8.1015791e-09 -2.6163168e-07 3.4414967e-07 -409.93116 0 1325931 -409.93116 -409.93116 -2.1598911e-08 -2.0186246e-08 -2.8928455e-08 -1.568203e-08 -409.93116 0 Loop time of 0.82916 on 1 procs for 788 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.930949792 -409.93115878 -409.93115878 Force two-norm initial, final = 0.239701 3.59242e-11 Force max component initial, final = 0.223496 2.47834e-11 Final line search alpha, max atom move = 1 2.47834e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71806 | 0.71806 | 0.71806 | 0.0 | 86.60 Neigh | 0.010878 | 0.010878 | 0.010878 | 0.0 | 1.31 Comm | 0.023278 | 0.023278 | 0.023278 | 0.0 | 2.81 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00081921 | 0.00081921 | 0.00081921 | 0.0 | 0.10 Other | | 0.07596 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1325931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325931 -409.93387 -409.93387 13.968691 -21.382583 12.201572 51.087083 -409.93387 0 1326000 -409.93394 -409.93394 -1.107189 -1.2330512 -1.1608505 -0.92766517 -409.93394 0 1326100 -409.93394 -409.93394 2.8557397 0.93537338 2.3722331 5.2596127 -409.93394 0 1326200 -409.93394 -409.93394 -0.24246028 -0.50589003 -0.6806316 0.45914079 -409.93394 0 1326300 -409.93394 -409.93394 0.0034651659 0.026670504 0.0026533237 -0.01892833 -409.93394 0 1326389 -409.93394 -409.93394 0.00098156693 0.0023997468 -0.0097366857 0.01028164 -409.93394 0 Loop time of 0.492907 on 1 procs for 458 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.933867051 -409.933942108 -409.933942108 Force two-norm initial, final = 0.0546701 1.61691e-05 Force max component initial, final = 0.0437661 8.80808e-06 Final line search alpha, max atom move = 1 8.80808e-06 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41753 | 0.41753 | 0.41753 | 0.0 | 84.71 Neigh | 0.016724 | 0.016724 | 0.016724 | 0.0 | 3.39 Comm | 0.014231 | 0.014231 | 0.014231 | 0.0 | 2.89 Output | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.02 Modify | 0.0005548 | 0.0005548 | 0.0005548 | 0.0 | 0.11 Other | | 0.04377 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 34 Dangerous builds = 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 : 1326389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326389 -409.9502 -409.9502 -72.891531 9.0501313 -24.768542 -202.95618 -409.9502 0 1326400 -409.95035 -409.95035 29.570246 20.860683 38.909461 28.940595 -409.95035 0 1326500 -409.95039 -409.95039 -1.9653977 -3.1587689 -1.3484572 -1.3889669 -409.95039 0 1326600 -409.95039 -409.95039 -1.3033176 -0.63323591 -1.1982967 -2.0784203 -409.95039 0 1326700 -409.95039 -409.95039 -0.20529305 0.29015501 -0.48622403 -0.41981011 -409.95039 0 1326800 -409.95039 -409.95039 -0.0072441014 -0.035819392 -0.011717846 0.025804934 -409.95039 0 1326900 -409.95039 -409.95039 -0.0039935795 -0.0058206275 -0.0079174399 0.0017573289 -409.95039 0 1327000 -409.95039 -409.95039 -0.0041348497 -0.0081072503 0.0024865516 -0.0067838505 -409.95039 0 1327100 -409.95039 -409.95039 -0.00026401395 -0.000265364 -0.00026408933 -0.0002625885 -409.95039 0 1327107 -409.95039 -409.95039 2.9618402e-07 -6.7077759e-07 -5.0648266e-06 6.6241562e-06 -409.95039 0 Loop time of 0.927751 on 1 procs for 718 steps with 116 atoms 81.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.950196314 -409.950387397 -409.950387397 Force two-norm initial, final = 0.183125 1.35228e-07 Force max component initial, final = 0.173874 3.32925e-08 Final line search alpha, max atom move = 1 3.32925e-08 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79763 | 0.79763 | 0.79763 | 0.0 | 85.97 Neigh | 0.012364 | 0.012364 | 0.012364 | 0.0 | 1.33 Comm | 0.03128 | 0.03128 | 0.03128 | 0.0 | 3.37 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00075722 | 0.00075722 | 0.00075722 | 0.0 | 0.08 Other | | 0.08557 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 24 Dangerous builds = 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 : 1327107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327107 -409.9785 -409.9785 -84.989382 108.12673 -38.755396 -324.33948 -409.9785 0 1327200 -409.979 -409.979 0.58129705 6.1725118 -1.099114 -3.3295066 -409.979 0 1327300 -409.97901 -409.97901 -0.4129386 -0.30292528 -0.84273356 -0.09315697 -409.97901 0 1327400 -409.97901 -409.97901 -0.29096076 -0.5871326 0.072824077 -0.35857377 -409.97901 0 1327500 -409.97901 -409.97901 0.06121683 0.24359744 0.02962171 -0.089568661 -409.97901 0 1327600 -409.97901 -409.97901 -0.11082918 -0.11774403 -0.139323 -0.075420511 -409.97901 0 1327700 -409.97901 -409.97901 0.011804799 0.010232013 0.00920621 0.015976173 -409.97901 0 1327800 -409.97901 -409.97901 -0.0028411597 0.0027472855 -0.0031388054 -0.0081319591 -409.97901 0 1327804 -409.97901 -409.97901 0.00404419 0.016137905 -0.0012346676 -0.0027706672 -409.97901 0 Loop time of 1.12883 on 1 procs for 697 steps with 116 atoms 64.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.978503961 -409.979007558 -409.979007558 Force two-norm initial, final = 0.307014 1.45345e-05 Force max component initial, final = 0.277844 1.38221e-05 Final line search alpha, max atom move = 1 1.38221e-05 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96512 | 0.96512 | 0.96512 | 0.0 | 85.50 Neigh | 0.01666 | 0.01666 | 0.01666 | 0.0 | 1.48 Comm | 0.032422 | 0.032422 | 0.032422 | 0.0 | 2.87 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 0.06 Other | | 0.1138 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 34 Dangerous builds = 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 : 1327804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327804 -410.0176 -410.0176 -116.76578 156.5763 -57.987979 -448.88567 -410.0176 0 1327900 -410.01857 -410.01857 1.6411771 -6.2608875 -2.4218341 13.606253 -410.01857 0 1328000 -410.01857 -410.01857 0.036368528 0.0749311 0.32442178 -0.29024729 -410.01857 0 1328100 -410.01857 -410.01857 0.14070384 0.27476108 0.10214147 0.045208986 -410.01857 0 1328140 -410.01857 -410.01857 0.0023094281 0.0048894282 0.00039445628 0.0016443999 -410.01857 0 Loop time of 0.683974 on 1 procs for 336 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.017595125 -410.018572836 -410.018572836 Force two-norm initial, final = 0.427206 8.41222e-06 Force max component initial, final = 0.3845 4.18709e-06 Final line search alpha, max atom move = 1 4.18709e-06 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57256 | 0.57256 | 0.57256 | 0.0 | 83.71 Neigh | 0.049895 | 0.049895 | 0.049895 | 0.0 | 7.29 Comm | 0.0226 | 0.0226 | 0.0226 | 0.0 | 3.30 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.00033736 | 0.00033736 | 0.00033736 | 0.0 | 0.05 Other | | 0.03854 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 58 Dangerous builds = 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 : 1328140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328140 -410.06651 -410.06651 -164.06634 156.59702 -82.455249 -566.34081 -410.06651 0 1328200 -410.06807 -410.06807 -30.818708 -53.344135 -22.753616 -16.358375 -410.06807 0 1328300 -410.06809 -410.06809 -0.28698138 -0.032678481 0.66184863 -1.4901143 -410.06809 0 1328400 -410.06809 -410.06809 -0.63245827 -0.22569448 -0.86896513 -0.8027152 -410.06809 0 1328500 -410.06809 -410.06809 -0.0009677712 -0.0010173477 0.00053260091 -0.0024185668 -410.06809 0 1328600 -410.06809 -410.06809 0.0011375725 0.019352517 0.0010211597 -0.01696096 -410.06809 0 1328700 -410.06809 -410.06809 0.00039357636 0.00029319902 0.00053521971 0.00035231036 -410.06809 0 1328800 -410.06809 -410.06809 3.8869732e-06 -2.0693006e-05 1.9077094e-05 1.3276832e-05 -410.06809 0 1328900 -410.06809 -410.06809 -4.4911303e-06 -5.5309201e-07 -8.4222567e-06 -4.4980423e-06 -410.06809 0 1329000 -410.06809 -410.06809 4.5936003e-09 1.027465e-08 -2.7992454e-09 6.3053964e-09 -410.06809 0 1329100 -410.06809 -410.06809 1.2245623e-09 1.7226611e-09 1.4600686e-09 4.9095721e-10 -410.06809 0 1329120 -410.06809 -410.06809 -1.6024095e-11 -5.5408931e-10 6.7195859e-11 4.3882117e-10 -410.06809 0 Loop time of 1.16789 on 1 procs for 980 steps with 116 atoms 81.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.066506593 -410.068090476 -410.068090476 Force two-norm initial, final = 0.530276 1.19198e-12 Force max component initial, final = 0.485048 4.74411e-13 Final line search alpha, max atom move = 1 4.74411e-13 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96549 | 0.96549 | 0.96549 | 0.0 | 82.67 Neigh | 0.043651 | 0.043651 | 0.043651 | 0.0 | 3.74 Comm | 0.048367 | 0.048367 | 0.048367 | 0.0 | 4.14 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.02 Modify | 0.00093532 | 0.00093532 | 0.00093532 | 0.0 | 0.08 Other | | 0.1092 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 46 Dangerous builds = 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 : 1329120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329120 -410.12441 -410.12441 -190.16137 180.82978 -100.57865 -650.73523 -410.12441 0 1329200 -410.12649 -410.12649 -2.1733955 -6.694443 8.6579755 -8.4837189 -410.12649 0 1329300 -410.1265 -410.1265 -0.53633305 -0.6064599 -0.56446274 -0.43807651 -410.1265 0 1329400 -410.1265 -410.1265 -0.3828929 -0.14597335 -0.3310962 -0.67160915 -410.1265 0 1329500 -410.1265 -410.1265 -0.011084632 -0.13106885 0.060526902 0.037288052 -410.1265 0 1329600 -410.1265 -410.1265 -0.1529329 -0.1659945 -0.14969524 -0.14310897 -410.1265 0 1329700 -410.1265 -410.1265 -0.00080001986 -0.0015560317 0.0020418822 -0.00288591 -410.1265 0 1329800 -410.1265 -410.1265 0.001661065 -0.0019944503 0.007326937 -0.0003492918 -410.1265 0 1329900 -410.1265 -410.1265 -1.3784137e-06 1.6619358e-05 1.5315753e-05 -3.6070352e-05 -410.1265 0 1329955 -410.1265 -410.1265 -1.1524548e-07 -1.3733346e-07 -9.2212594e-08 -1.1619038e-07 -410.1265 0 Loop time of 0.960172 on 1 procs for 835 steps with 116 atoms 85.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.124410673 -410.126504001 -410.126504001 Force two-norm initial, final = 0.610433 1.88257e-10 Force max component initial, final = 0.557234 1.17559e-10 Final line search alpha, max atom move = 1 1.17559e-10 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80465 | 0.80465 | 0.80465 | 0.0 | 83.80 Neigh | 0.022758 | 0.022758 | 0.022758 | 0.0 | 2.37 Comm | 0.023186 | 0.023186 | 0.023186 | 0.0 | 2.41 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00078869 | 0.00078869 | 0.00078869 | 0.0 | 0.08 Other | | 0.1086 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 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 : 1329955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329955 -410.18785 -410.18785 -232.46817 211.14394 -112.06795 -796.4805 -410.18785 0 1330000 -410.1905 -410.1905 -60.264747 -102.6703 -4.6933947 -73.430545 -410.1905 0 1330100 -410.19064 -410.19064 -3.0432734 -2.4783295 -0.95260024 -5.6988904 -410.19064 0 1330200 -410.19065 -410.19065 -4.7467155 -4.4028172 -2.3365044 -7.5008247 -410.19065 0 1330300 -410.19065 -410.19065 -2.0579532 -5.1590638 -2.4810115 1.4662157 -410.19065 0 1330400 -410.19066 -410.19066 0.35914813 0.34928334 0.37418021 0.35398085 -410.19066 0 1330500 -410.19066 -410.19066 -0.0076213165 -0.0081333536 0.0095685064 -0.024299102 -410.19066 0 1330600 -410.19066 -410.19066 2.2546659e-05 -0.00016233543 9.6531063e-05 0.00013344434 -410.19066 0 1330609 -410.19066 -410.19066 0.0014063833 0.000988232 0.0011055936 0.0021253243 -410.19066 0 Loop time of 0.773866 on 1 procs for 654 steps with 116 atoms 80.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.187854564 -410.190658847 -410.190658847 Force two-norm initial, final = 0.738185 2.23688e-06 Force max component initial, final = 0.681912 1.8199e-06 Final line search alpha, max atom move = 1 1.8199e-06 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67608 | 0.67608 | 0.67608 | 0.0 | 87.36 Neigh | 0.026255 | 0.026255 | 0.026255 | 0.0 | 3.39 Comm | 0.018225 | 0.018225 | 0.018225 | 0.0 | 2.36 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00059223 | 0.00059223 | 0.00059223 | 0.0 | 0.08 Other | | 0.05259 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1330609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330609 -410.25366 -410.25366 -238.96983 220.80639 -128.96929 -808.74659 -410.25366 0 1330700 -410.25658 -410.25658 -4.7237084 -15.184615 17.264113 -16.250624 -410.25658 0 1330800 -410.2566 -410.2566 0.10066745 -0.097455433 1.0704812 -0.67102338 -410.2566 0 1330900 -410.2566 -410.2566 -0.066227424 -1.6956216 1.9412219 -0.44428264 -410.2566 0 1331000 -410.2566 -410.2566 -0.026267129 0.10943235 -0.30600764 0.11777391 -410.2566 0 1331088 -410.2566 -410.2566 0.0052899149 0.0056254353 0.0060205731 0.0042237364 -410.2566 0 Loop time of 0.494396 on 1 procs for 479 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.253664508 -410.2566019 -410.2566019 Force two-norm initial, final = 0.752805 8.60071e-06 Force max component initial, final = 0.692265 5.15273e-06 Final line search alpha, max atom move = 1 5.15273e-06 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40907 | 0.40907 | 0.40907 | 0.0 | 82.74 Neigh | 0.031421 | 0.031421 | 0.031421 | 0.0 | 6.36 Comm | 0.014348 | 0.014348 | 0.014348 | 0.0 | 2.90 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.01 Modify | 0.00043035 | 0.00043035 | 0.00043035 | 0.0 | 0.09 Other | | 0.03905 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1331088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331088 -410.31552 -410.31552 -181.94934 245.19664 -136.39255 -654.65211 -410.31552 0 1331100 -410.31739 -410.31739 4.797277 68.389014 -24.776508 -29.220675 -410.31739 0 1331200 -410.31772 -410.31772 0.50532457 3.0860999 -2.0725678 0.50244158 -410.31772 0 1331300 -410.31772 -410.31772 0.081840502 0.21168127 0.20633997 -0.17249974 -410.31772 0 1331400 -410.31772 -410.31772 0.18304322 0.34961647 0.13590956 0.063603632 -410.31772 0 1331500 -410.31772 -410.31772 0.00064113372 0.0081338834 -0.0057161212 -0.00049436114 -410.31772 0 1331600 -410.31772 -410.31772 -1.954286e-06 -2.3500576e-05 -6.9816634e-07 1.8335884e-05 -410.31772 0 Loop time of 0.479098 on 1 procs for 512 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.315516669 -410.317718521 -410.317718521 Force two-norm initial, final = 0.6352 2.79494e-08 Force max component initial, final = 0.560245 2.0103e-08 Final line search alpha, max atom move = 1 2.0103e-08 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40665 | 0.40665 | 0.40665 | 0.0 | 84.88 Neigh | 0.019153 | 0.019153 | 0.019153 | 0.0 | 4.00 Comm | 0.013641 | 0.013641 | 0.013641 | 0.0 | 2.85 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.09 Other | | 0.03913 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 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 : 1331600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331600 -410.36581 -410.36581 -144.55241 215.85468 -122.52567 -526.98623 -410.36581 0 1331700 -410.36728 -410.36728 -1.1798329 -1.6180299 -0.63311071 -1.288358 -410.36728 0 1331800 -410.36728 -410.36728 0.85218239 2.3833263 0.55370105 -0.38048021 -410.36728 0 1331900 -410.36728 -410.36728 0.58572998 0.10625479 0.90842845 0.74250671 -410.36728 0 1332000 -410.36728 -410.36728 -0.3336228 0.19210122 -0.29836799 -0.89460164 -410.36728 0 1332100 -410.36728 -410.36728 -0.065701566 -0.081018019 -0.0012560756 -0.1148306 -410.36728 0 1332200 -410.36728 -410.36728 -0.24342537 -0.22207073 -0.32639824 -0.18180713 -410.36728 0 1332300 -410.36728 -410.36728 -0.053835591 -0.039916267 -0.012800492 -0.10879001 -410.36728 0 1332360 -410.36728 -410.36728 0.046677399 0.038880469 0.046117735 0.055033993 -410.36728 0 Loop time of 0.857553 on 1 procs for 760 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.365806943 -410.367279139 -410.367279139 Force two-norm initial, final = 0.519359 7.03562e-05 Force max component initial, final = 0.450919 4.70968e-05 Final line search alpha, max atom move = 1 4.70968e-05 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75397 | 0.75397 | 0.75397 | 0.0 | 87.92 Neigh | 0.01782 | 0.01782 | 0.01782 | 0.0 | 2.08 Comm | 0.020172 | 0.020172 | 0.020172 | 0.0 | 2.35 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.01 Modify | 0.00066471 | 0.00066471 | 0.00066471 | 0.0 | 0.08 Other | | 0.06481 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1332360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332360 -410.39871 -410.39871 -24.97953 223.72751 -70.468578 -228.19752 -410.39871 0 1332400 -410.39921 -410.39921 -12.184603 -37.042789 -8.3821918 8.8711711 -410.39921 0 1332500 -410.39923 -410.39923 -0.30704053 1.0480511 -2.8492939 0.88012118 -410.39923 0 1332600 -410.39923 -410.39923 -1.2664611 -1.5172172 -0.72360769 -1.5585586 -410.39923 0 1332700 -410.39923 -410.39923 -0.31726814 -0.51842005 -0.21720586 -0.2161785 -410.39923 0 1332800 -410.39923 -410.39923 0.0012176051 0.016712292 -0.016134447 0.0030749698 -410.39923 0 1332900 -410.39923 -410.39923 4.8095954e-05 0.00030511276 -0.00015549582 -5.3290782e-06 -410.39923 0 1333000 -410.39923 -410.39923 -7.5161742e-06 -2.1013826e-06 -1.0741585e-05 -9.7055554e-06 -410.39923 0 1333100 -410.39923 -410.39923 2.4053821e-06 2.0821294e-06 2.7335202e-06 2.4004967e-06 -410.39923 0 1333200 -410.39923 -410.39923 1.146549e-08 2.7846674e-09 1.0623397e-08 2.0988406e-08 -410.39923 0 1333300 -410.39923 -410.39923 9.116219e-11 -1.1034175e-09 2.9447259e-09 -1.5678218e-09 -410.39923 0 1333373 -410.39923 -410.39923 4.7200868e-11 9.3284353e-10 1.0239023e-09 -1.8151432e-09 -410.39923 0 Loop time of 1.01103 on 1 procs for 1013 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 = -410.398713379 -410.399234141 -410.399234141 Force two-norm initial, final = 0.293869 2.44057e-12 Force max component initial, final = 0.195234 1.55311e-12 Final line search alpha, max atom move = 1 1.55311e-12 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87573 | 0.87573 | 0.87573 | 0.0 | 86.62 Neigh | 0.020522 | 0.020522 | 0.020522 | 0.0 | 2.03 Comm | 0.027482 | 0.027482 | 0.027482 | 0.0 | 2.72 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.02 Modify | 0.00095773 | 0.00095773 | 0.00095773 | 0.0 | 0.09 Other | | 0.08614 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1333373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333373 -410.40983 -410.40983 25.333844 142.22406 -43.85967 -22.36286 -410.40983 0 1333400 -410.40987 -410.40987 2.2557768 3.0905029 1.2702483 2.4065793 -410.40987 0 1333500 -410.40987 -410.40987 0.03371176 0.034190096 -0.040641298 0.10758648 -410.40987 0 1333600 -410.40987 -410.40987 0.0040877539 0.0010579346 0.0042300288 0.0069752982 -410.40987 0 1333682 -410.40987 -410.40987 0.00029487856 0.0026528628 0.0028188244 -0.0045870515 -410.40987 0 Loop time of 0.333295 on 1 procs for 309 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.409832495 -410.409867328 -410.409867328 Force two-norm initial, final = 0.131169 5.71358e-06 Force max component initial, final = 0.121676 3.92449e-06 Final line search alpha, max atom move = 1 3.92449e-06 Iterations, force evaluations = 309 618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28819 | 0.28819 | 0.28819 | 0.0 | 86.47 Neigh | 0.0046461 | 0.0046461 | 0.0046461 | 0.0 | 1.39 Comm | 0.0093393 | 0.0093393 | 0.0093393 | 0.0 | 2.80 Output | 4.4346e-05 | 4.4346e-05 | 4.4346e-05 | 0.0 | 0.01 Modify | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.10 Other | | 0.03075 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1333682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333682 -410.3965 -410.3965 1.4802159 -1.614822 -59.792017 65.847487 -410.3965 0 1333700 -410.39657 -410.39657 21.677099 15.625704 17.475886 31.929707 -410.39657 0 1333800 -410.39658 -410.39658 0.089454677 1.0427268 -2.0823855 1.3080227 -410.39658 0 1333900 -410.39658 -410.39658 0.076519253 0.13823147 0.071634265 0.019692022 -410.39658 0 1334000 -410.39658 -410.39658 0.021191754 0.029397021 0.019000185 0.015178055 -410.39658 0 1334044 -410.39658 -410.39658 -0.0046349257 -0.00064487052 -0.014035697 0.0007757907 -410.39658 0 Loop time of 0.362457 on 1 procs for 362 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 = -410.39649795 -410.396576147 -410.396576147 Force two-norm initial, final = 0.0861806 1.289e-05 Force max component initial, final = 0.056335 1.20085e-05 Final line search alpha, max atom move = 1 1.20085e-05 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30894 | 0.30894 | 0.30894 | 0.0 | 85.24 Neigh | 0.011095 | 0.011095 | 0.011095 | 0.0 | 3.06 Comm | 0.010422 | 0.010422 | 0.010422 | 0.0 | 2.88 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00034618 | 0.00034618 | 0.00034618 | 0.0 | 0.10 Other | | 0.03157 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 1334044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334044 -410.35896 -410.35896 68.469353 -89.822623 -15.479838 310.71052 -410.35896 0 1334100 -410.35969 -410.35969 -6.3528002 -9.7962831 -12.21975 2.9576324 -410.35969 0 1334200 -410.35971 -410.35971 0.42240017 0.45209384 -0.79250741 1.6076141 -410.35971 0 1334300 -410.35971 -410.35971 0.71124015 0.78235553 0.0083308947 1.343034 -410.35971 0 1334400 -410.35971 -410.35971 0.00040571184 -0.033671243 0.033270501 0.0016178774 -410.35971 0 1334437 -410.35971 -410.35971 0.0005833829 -0.0046004212 0.0039346476 0.0024159223 -410.35971 0 Loop time of 0.765708 on 1 procs for 393 steps with 116 atoms 52.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.358959488 -410.359708474 -410.359708474 Force two-norm initial, final = 0.299092 5.60305e-06 Force max component initial, final = 0.265825 3.93653e-06 Final line search alpha, max atom move = 1 3.93653e-06 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6348 | 0.6348 | 0.6348 | 0.0 | 82.90 Neigh | 0.032686 | 0.032686 | 0.032686 | 0.0 | 4.27 Comm | 0.014163 | 0.014163 | 0.014163 | 0.0 | 1.85 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.01 Modify | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.05 Other | | 0.08361 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1334437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334437 -410.30154 -410.30154 169.42574 -144.95391 35.017081 618.21403 -410.30154 0 1334500 -410.30345 -410.30345 -18.610787 -13.830948 -35.809395 -6.192016 -410.30345 0 1334600 -410.3035 -410.3035 1.6442716 6.4797688 -2.1342455 0.58729156 -410.3035 0 1334700 -410.3035 -410.3035 -0.22248704 0.6027527 -1.2629758 -0.0072380153 -410.3035 0 1334800 -410.3035 -410.3035 -0.00015908034 -0.044376668 -0.0094637935 0.05336322 -410.3035 0 1334900 -410.3035 -410.3035 -8.7273645e-05 -0.0012010567 0.00075388931 0.00018534647 -410.3035 0 1334943 -410.3035 -410.3035 8.4059767e-07 -4.9384461e-05 4.9056952e-05 2.8493026e-06 -410.3035 0 Loop time of 0.800904 on 1 procs for 506 steps with 116 atoms 75.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.301540959 -410.303501872 -410.303501872 Force two-norm initial, final = 0.572656 1.31063e-07 Force max component initial, final = 0.528941 4.22672e-08 Final line search alpha, max atom move = 1 4.22672e-08 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59847 | 0.59847 | 0.59847 | 0.0 | 74.72 Neigh | 0.072904 | 0.072904 | 0.072904 | 0.0 | 9.10 Comm | 0.031422 | 0.031422 | 0.031422 | 0.0 | 3.92 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00058055 | 0.00058055 | 0.00058055 | 0.0 | 0.07 Other | | 0.09741 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1334943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334943 -410.23114 -410.23114 179.35578 -238.82267 12.844696 764.04531 -410.23114 0 1335000 -410.23392 -410.23392 9.8547397 10.256477 9.121827 10.185915 -410.23392 0 1335100 -410.23398 -410.23398 -1.4207649 -3.8398154 -0.29315735 -0.12932195 -410.23398 0 1335200 -410.23398 -410.23398 -0.21947416 -0.40377204 1.5319568 -1.7866072 -410.23398 0 1335300 -410.23398 -410.23398 -2.2328894 -1.5725505 -3.0224198 -2.103698 -410.23398 0 1335400 -410.23398 -410.23398 -0.0015095433 -0.0017892424 -0.00069924522 -0.0020401425 -410.23398 0 1335500 -410.23398 -410.23398 -0.00034518704 -0.00017802924 -0.00027602499 -0.00058150689 -410.23398 0 1335600 -410.23398 -410.23398 -5.5662523e-07 -2.196648e-06 -2.6422933e-06 3.1690656e-06 -410.23398 0 1335700 -410.23398 -410.23398 -3.8393956e-08 -2.1427497e-07 1.0445669e-07 -5.3635892e-09 -410.23398 0 1335800 -410.23398 -410.23398 4.0958279e-09 3.3063593e-09 7.4779611e-09 1.5031635e-09 -410.23398 0 1335874 -410.23398 -410.23398 -1.9300047e-09 -1.4242952e-09 -2.1117715e-09 -2.2539476e-09 -410.23398 0 Loop time of 1.53577 on 1 procs for 931 steps with 116 atoms 68.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.231138761 -410.23398444 -410.23398444 Force two-norm initial, final = 0.717475 3.09659e-12 Force max component initial, final = 0.653805 1.92834e-12 Final line search alpha, max atom move = 1 1.92834e-12 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2959 | 1.2959 | 1.2959 | 0.0 | 84.38 Neigh | 0.048154 | 0.048154 | 0.048154 | 0.0 | 3.14 Comm | 0.045375 | 0.045375 | 0.045375 | 0.0 | 2.95 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.01 Modify | 0.0010386 | 0.0010386 | 0.0010386 | 0.0 | 0.07 Other | | 0.1451 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 1335874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335874 -410.15497 -410.15497 219.48874 -254.80122 46.00056 867.26688 -410.15497 0 1335900 -410.15817 -410.15817 -13.783217 79.945464 -68.481416 -52.8137 -410.15817 0 1336000 -410.15843 -410.15843 -0.52412291 0.0015735078 -0.50678298 -1.0671592 -410.15843 0 1336100 -410.15843 -410.15843 -0.30326235 -0.88421062 -1.2306453 1.2050688 -410.15843 0 1336200 -410.15843 -410.15843 -0.094459473 -1.0336678 0.71772529 0.03256406 -410.15843 0 1336300 -410.15843 -410.15843 -0.0049496183 0.0081854596 -0.0053290795 -0.017705235 -410.15843 0 1336310 -410.15843 -410.15843 0.10061659 0.13511326 0.12987222 0.036864274 -410.15843 0 Loop time of 0.915594 on 1 procs for 436 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.154971051 -410.158429497 -410.158429497 Force two-norm initial, final = 0.810301 0.00016732 Force max component initial, final = 0.742255 0.000115689 Final line search alpha, max atom move = 1 0.000115689 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82235 | 0.82235 | 0.82235 | 0.0 | 89.82 Neigh | 0.024711 | 0.024711 | 0.024711 | 0.0 | 2.70 Comm | 0.02971 | 0.02971 | 0.02971 | 0.0 | 3.24 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.01 Modify | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.05 Other | | 0.03828 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 53 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 : 1336310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336310 -410.07844 -410.07844 249.69611 -241.9442 81.973446 909.05907 -410.07844 0 1336400 -410.08211 -410.08211 0.076329788 -12.92726 14.626025 -1.4697758 -410.08211 0 1336500 -410.08214 -410.08214 2.0652979 4.5839874 0.30200605 1.3099002 -410.08214 0 1336600 -410.08214 -410.08214 0.5833742 0.29560101 1.0868219 0.36769972 -410.08214 0 1336700 -410.08214 -410.08214 0.01536143 0.18699432 -0.16401573 0.023105702 -410.08214 0 1336800 -410.08214 -410.08214 0.0019069733 0.013036385 -0.032331428 0.025015962 -410.08214 0 1336900 -410.08214 -410.08214 0.0011299815 -0.033348488 0.032006903 0.0047315295 -410.08214 0 1337000 -410.08214 -410.08214 0.0014328958 0.0020728384 0.00020571815 0.0020201308 -410.08214 0 1337100 -410.08214 -410.08214 1.1943706e-06 7.2868414e-07 1.275761e-06 1.5786666e-06 -410.08214 0 1337122 -410.08214 -410.08214 2.4152094e-07 2.5570165e-07 2.431575e-07 2.2570367e-07 -410.08214 0 Loop time of 1.38523 on 1 procs for 812 steps with 116 atoms 60.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.078440376 -410.08214079 -410.08214079 Force two-norm initial, final = 0.844988 4.03688e-10 Force max component initial, final = 0.778173 2.18986e-10 Final line search alpha, max atom move = 1 2.18986e-10 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.17 | 1.17 | 1.17 | 0.0 | 84.46 Neigh | 0.06713 | 0.06713 | 0.06713 | 0.0 | 4.85 Comm | 0.039664 | 0.039664 | 0.039664 | 0.0 | 2.86 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.0007987 | 0.0007987 | 0.0007987 | 0.0 | 0.06 Other | | 0.1075 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 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 : 1337122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337122 -410.00641 -410.00641 237.41245 -238.19482 79.509177 870.92299 -410.00641 0 1337200 -410.0097 -410.0097 -32.813521 -27.687365 -50.524989 -20.228208 -410.0097 0 1337300 -410.00976 -410.00976 0.44187359 0.80525178 0.53150926 -0.011140285 -410.00976 0 1337400 -410.00976 -410.00976 0.13749383 0.17356753 0.058688517 0.18022544 -410.00976 0 1337500 -410.00976 -410.00976 -0.00020716571 -0.001052217 0.0017135104 -0.0012827905 -410.00976 0 1337600 -410.00976 -410.00976 -6.5167971e-06 -0.0002110996 0.00017008378 2.1465426e-05 -410.00976 0 1337700 -410.00976 -410.00976 9.579599e-09 4.2591869e-07 -3.3058761e-07 -6.6592288e-08 -410.00976 0 1337800 -410.00976 -410.00976 4.7524856e-09 4.8391961e-09 6.3105438e-09 3.107717e-09 -410.00976 0 1337881 -410.00976 -410.00976 -3.966929e-09 -5.9986726e-09 -3.9361825e-09 -1.9659319e-09 -410.00976 0 Loop time of 1.03011 on 1 procs for 759 steps with 116 atoms 73.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.00641183 -410.009755828 -410.009755828 Force two-norm initial, final = 0.81033 6.67834e-12 Force max component initial, final = 0.745693 5.13833e-12 Final line search alpha, max atom move = 1 5.13833e-12 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9178 | 0.9178 | 0.9178 | 0.0 | 89.10 Neigh | 0.025131 | 0.025131 | 0.025131 | 0.0 | 2.44 Comm | 0.02154 | 0.02154 | 0.02154 | 0.0 | 2.09 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00071239 | 0.00071239 | 0.00071239 | 0.0 | 0.07 Other | | 0.06481 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 55 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1337881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337881 -409.94302 -409.94302 254.98779 -139.75357 93.769914 810.94704 -409.94302 0 1337900 -409.94547 -409.94547 118.65306 160.14561 187.36138 8.452201 -409.94547 0 1338000 -409.94587 -409.94587 -4.5634741 3.2188625 -10.844927 -6.0643578 -409.94587 0 1338100 -409.94587 -409.94587 -1.4758395 -1.0332546 -1.2108721 -2.1833919 -409.94587 0 1338200 -409.94587 -409.94587 0.00044473301 -0.007305872 0.0075080359 0.0011320351 -409.94587 0 1338300 -409.94587 -409.94587 -1.1305324e-07 1.7705552e-05 1.8100177e-05 -3.6144889e-05 -409.94587 0 1338400 -409.94587 -409.94587 -9.484283e-08 -1.8462928e-07 -1.1845037e-09 -9.8714708e-08 -409.94587 0 1338500 -409.94587 -409.94587 1.6044592e-09 -1.2810227e-08 1.1563682e-08 6.059923e-09 -409.94587 0 1338519 -409.94587 -409.94587 1.3366621e-09 -9.476171e-09 -1.0294722e-09 1.451563e-08 -409.94587 0 Loop time of 0.711863 on 1 procs for 638 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.943018703 -409.945868982 -409.945868982 Force two-norm initial, final = 0.741155 1.54323e-11 Force max component initial, final = 0.694496 1.243e-11 Final line search alpha, max atom move = 1 1.243e-11 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59422 | 0.59422 | 0.59422 | 0.0 | 83.47 Neigh | 0.043838 | 0.043838 | 0.043838 | 0.0 | 6.16 Comm | 0.018838 | 0.018838 | 0.018838 | 0.0 | 2.65 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00067687 | 0.00067687 | 0.00067687 | 0.0 | 0.10 Other | | 0.05415 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 67 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1338519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338519 -409.89019 -409.89019 180.64896 -185.72387 62.857819 664.81292 -409.89019 0 1338600 -409.89208 -409.89208 -5.3914271 12.587531 -15.138576 -13.623237 -409.89208 0 1338700 -409.8921 -409.8921 2.3413619 0.43844756 8.9498068 -2.3641686 -409.8921 0 1338800 -409.8921 -409.8921 0.11514233 0.56520673 -0.080836701 -0.13894303 -409.8921 0 1338900 -409.8921 -409.8921 0.17089185 0.0052937393 0.31098466 0.19639714 -409.8921 0 1339000 -409.8921 -409.8921 0.1249668 0.20469951 0.033996009 0.13620489 -409.8921 0 1339100 -409.8921 -409.8921 0.012420272 0.02750785 -0.002057234 0.0118102 -409.8921 0 1339104 -409.8921 -409.8921 0.058706044 0.031707901 0.11860516 0.025805072 -409.8921 0 Loop time of 1.00166 on 1 procs for 585 steps with 116 atoms 61.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.890191448 -409.892101863 -409.892101863 Force two-norm initial, final = 0.618852 0.000112494 Force max component initial, final = 0.569479 0.000101612 Final line search alpha, max atom move = 1 0.000101612 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88062 | 0.88062 | 0.88062 | 0.0 | 87.92 Neigh | 0.037105 | 0.037105 | 0.037105 | 0.0 | 3.70 Comm | 0.018497 | 0.018497 | 0.018497 | 0.0 | 1.85 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00057292 | 0.00057292 | 0.00057292 | 0.0 | 0.06 Other | | 0.0647 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 78 Dangerous builds = 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 : 1339104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339104 -409.84856 -409.84856 180.19302 -137.66464 67.462834 610.78087 -409.84856 0 1339200 -409.84994 -409.84994 8.1283686 6.5317547 8.4343466 9.4190045 -409.84994 0 1339300 -409.84996 -409.84996 -1.8530746 -0.83741081 -1.6572378 -3.0645752 -409.84996 0 1339400 -409.84996 -409.84996 0.77124653 0.32598858 0.52687356 1.4608774 -409.84996 0 1339500 -409.84996 -409.84996 0.0074844261 0.00097478732 0.009639099 0.011839392 -409.84996 0 1339600 -409.84996 -409.84996 -0.0023112623 -0.003111077 -0.0028573573 -0.00096535264 -409.84996 0 1339700 -409.84996 -409.84996 -4.6244619e-05 -3.1190526e-05 -0.00031847398 0.00021093065 -409.84996 0 1339800 -409.84996 -409.84996 -2.0682074e-07 6.9491365e-07 -1.1649706e-06 -1.5040529e-07 -409.84996 0 1339900 -409.84996 -409.84996 -6.0592436e-09 2.5872182e-08 -5.2453457e-08 8.4035441e-09 -409.84996 0 1339906 -409.84996 -409.84996 1.3975541e-09 -2.7461559e-10 4.0323272e-09 4.3495074e-10 -409.84996 0 Loop time of 0.881656 on 1 procs for 802 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.848558429 -409.84996101 -409.84996101 Force two-norm initial, final = 0.558005 7.84771e-12 Force max component initial, final = 0.523291 3.45526e-12 Final line search alpha, max atom move = 1 3.45526e-12 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74382 | 0.74382 | 0.74382 | 0.0 | 84.37 Neigh | 0.032851 | 0.032851 | 0.032851 | 0.0 | 3.73 Comm | 0.025614 | 0.025614 | 0.025614 | 0.0 | 2.91 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.02 Modify | 0.00082827 | 0.00082827 | 0.00082827 | 0.0 | 0.09 Other | | 0.07839 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 1339906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339906 -409.81968 -409.81968 133.85283 -87.12802 50.037375 438.64913 -409.81968 0 1340000 -409.82042 -409.82042 -2.1834925 -1.8879256 -3.1732033 -1.4893485 -409.82042 0 1340100 -409.82042 -409.82042 0.17266667 -1.1236424 1.2085104 0.43313207 -409.82042 0 1340200 -409.82042 -409.82042 0.00036873451 0.353588 -0.262978 -0.089503794 -409.82042 0 1340300 -409.82042 -409.82042 0.075389073 0.007541045 0.13033253 0.088293648 -409.82042 0 1340338 -409.82042 -409.82042 0.013397164 0.026299852 -0.026038722 0.039930362 -409.82042 0 Loop time of 0.474253 on 1 procs for 432 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 = -409.81968025 -409.820420337 -409.820420337 Force two-norm initial, final = 0.398931 7.43243e-05 Force max component initial, final = 0.375885 3.42151e-05 Final line search alpha, max atom move = 1 3.42151e-05 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40315 | 0.40315 | 0.40315 | 0.0 | 85.01 Neigh | 0.017766 | 0.017766 | 0.017766 | 0.0 | 3.75 Comm | 0.01326 | 0.01326 | 0.01326 | 0.0 | 2.80 Output | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 0.01 Modify | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 0.09 Other | | 0.03957 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1340338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340338 -409.80343 -409.80343 76.621321 -1.3534526 17.662266 213.55515 -409.80343 0 1340400 -409.80363 -409.80363 -5.0014134 -3.4605121 -15.505128 3.9613999 -409.80363 0 1340500 -409.80363 -409.80363 0.087413448 -0.94576495 0.4905273 0.71747799 -409.80363 0 1340600 -409.80363 -409.80363 0.0078900908 0.010344596 0.0085662513 0.0047594254 -409.80363 0 1340700 -409.80363 -409.80363 -1.0135541e-05 -0.00043725106 -0.00029209197 0.00069893641 -409.80363 0 1340742 -409.80363 -409.80363 -1.048682e-05 -6.7137037e-06 -1.411388e-05 -1.0632875e-05 -409.80363 0 Loop time of 0.508321 on 1 procs for 404 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.803425182 -409.803633971 -409.803633971 Force two-norm initial, final = 0.192169 1.7101e-08 Force max component initial, final = 0.183022 1.20969e-08 Final line search alpha, max atom move = 1 1.20969e-08 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43774 | 0.43774 | 0.43774 | 0.0 | 86.11 Neigh | 0.016111 | 0.016111 | 0.016111 | 0.0 | 3.17 Comm | 0.013278 | 0.013278 | 0.013278 | 0.0 | 2.61 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00045848 | 0.00045848 | 0.00045848 | 0.0 | 0.09 Other | | 0.04064 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 1340742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340742 -409.8005 -409.8005 35.276417 47.009544 3.4063843 55.413323 -409.8005 0 1340800 -409.80053 -409.80053 -0.16560956 -4.1475986 3.9094925 -0.25872257 -409.80053 0 1340900 -409.80053 -409.80053 -0.99334624 -1.4667401 -0.32263611 -1.1906625 -409.80053 0 1341000 -409.80053 -409.80053 0.029985207 0.77221655 -0.4498653 -0.23239563 -409.80053 0 1341100 -409.80053 -409.80053 0.048603339 0.27193734 0.46422355 -0.59035087 -409.80053 0 1341200 -409.80053 -409.80053 0.034005868 0.020412385 0.039429939 0.04217528 -409.80053 0 1341300 -409.80053 -409.80053 0.0033022445 0.0044047678 -0.0028710928 0.0083730585 -409.80053 0 1341400 -409.80053 -409.80053 -6.3016289e-05 -0.00012863392 -4.6994343e-05 -1.3420602e-05 -409.80053 0 1341500 -409.80053 -409.80053 4.2999278e-08 -1.2971511e-08 -2.0876265e-07 3.50732e-07 -409.80053 0 1341512 -409.80053 -409.80053 1.4608018e-06 1.2940182e-06 1.2692189e-06 1.8191682e-06 -409.80053 0 Loop time of 0.793683 on 1 procs for 770 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.800497044 -409.800528342 -409.800528342 Force two-norm initial, final = 0.0660067 2.20384e-09 Force max component initial, final = 0.0474942 1.55921e-09 Final line search alpha, max atom move = 1 1.55921e-09 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69097 | 0.69097 | 0.69097 | 0.0 | 87.06 Neigh | 0.0068824 | 0.0068824 | 0.0068824 | 0.0 | 0.87 Comm | 0.022193 | 0.022193 | 0.022193 | 0.0 | 2.80 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.02 Modify | 0.0007751 | 0.0007751 | 0.0007751 | 0.0 | 0.10 Other | | 0.07267 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1341512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341512 -409.81031 -409.81031 -69.80923 -50.619227 -14.45445 -144.35401 -409.81031 0 1341600 -409.81042 -409.81042 0.027423949 1.9395614 -0.10558581 -1.7517037 -409.81042 0 1341700 -409.81042 -409.81042 0.52708388 -0.35396778 0.91904316 1.0161763 -409.81042 0 1341800 -409.81042 -409.81042 0.25703817 -0.32188747 0.37313565 0.71986632 -409.81042 0 1341900 -409.81042 -409.81042 -0.014641835 -0.11324239 0.1348436 -0.065526711 -409.81042 0 1342000 -409.81042 -409.81042 -0.034505781 -0.038895994 -0.039907261 -0.024714087 -409.81042 0 1342100 -409.81042 -409.81042 -8.4954164e-05 0.000238651 -0.00039694935 -9.6564137e-05 -409.81042 0 1342200 -409.81042 -409.81042 -0.00010462118 -0.00010368528 -8.3285908e-05 -0.00012689235 -409.81042 0 1342300 -409.81042 -409.81042 -2.7393175e-10 2.5771419e-08 7.2843389e-09 -3.3877554e-08 -409.81042 0 1342314 -409.81042 -409.81042 -1.1183576e-07 -1.3648849e-07 -1.4620503e-07 -5.2813765e-08 -409.81042 0 Loop time of 0.8758 on 1 procs for 802 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.810310077 -409.810416166 -409.810416166 Force two-norm initial, final = 0.13745 1.78747e-10 Force max component initial, final = 0.123728 1.25305e-10 Final line search alpha, max atom move = 1 1.25305e-10 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75735 | 0.75735 | 0.75735 | 0.0 | 86.48 Neigh | 0.0078578 | 0.0078578 | 0.0078578 | 0.0 | 0.90 Comm | 0.022114 | 0.022114 | 0.022114 | 0.0 | 2.53 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00079489 | 0.00079489 | 0.00079489 | 0.0 | 0.09 Other | | 0.08753 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 14 Dangerous builds = 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 : 1342314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342314 -409.83353 -409.83353 -81.118156 58.155244 -26.120255 -275.38946 -409.83353 0 1342400 -409.83389 -409.83389 1.7443623 0.464106 1.2662875 3.5026934 -409.83389 0 1342500 -409.83389 -409.83389 1.0762584 0.85678082 0.48992758 1.8820667 -409.83389 0 1342600 -409.83389 -409.83389 -0.0016298568 0.030435849 -0.043365552 0.0080401319 -409.83389 0 1342638 -409.83389 -409.83389 0.03319442 0.046583485 0.014657996 0.038341781 -409.83389 0 Loop time of 0.344169 on 1 procs for 324 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.83353383 -409.833888443 -409.833888443 Force two-norm initial, final = 0.252694 6.38761e-05 Force max component initial, final = 0.236025 3.99197e-05 Final line search alpha, max atom move = 1 3.99197e-05 Iterations, force evaluations = 324 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28807 | 0.28807 | 0.28807 | 0.0 | 83.70 Neigh | 0.015447 | 0.015447 | 0.015447 | 0.0 | 4.49 Comm | 0.010095 | 0.010095 | 0.010095 | 0.0 | 2.93 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.09 Other | | 0.03016 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1342638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342638 -409.86863 -409.86863 -112.72496 116.03774 -38.821578 -415.39103 -409.86863 0 1342700 -409.86941 -409.86941 -6.9563115 -7.7678018 -14.040757 0.93962476 -409.86941 0 1342800 -409.86944 -409.86944 2.5185935 1.6441372 1.3571759 4.5544674 -409.86944 0 1342900 -409.86944 -409.86944 -0.34139738 -1.1271378 -0.94714687 1.0500926 -409.86944 0 1343000 -409.86944 -409.86944 -0.0014512667 0.038114267 0.078997703 -0.12146577 -409.86944 0 1343100 -409.86944 -409.86944 0.0070494612 0.0017263931 0.0065404504 0.01288154 -409.86944 0 1343200 -409.86944 -409.86944 -4.0398802e-05 -0.00015316906 -2.9324612e-07 3.2265903e-05 -409.86944 0 1343300 -409.86944 -409.86944 -8.7072263e-07 -2.6430414e-07 3.3468989e-07 -2.6825536e-06 -409.86944 0 1343400 -409.86944 -409.86944 7.0938517e-09 6.7092214e-09 1.0638192e-08 3.9341413e-09 -409.86944 0 1343462 -409.86944 -409.86944 -1.4369612e-09 -1.8097112e-09 -2.7190592e-09 2.1788679e-10 -409.86944 0 Loop time of 0.823161 on 1 procs for 824 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 = -409.868633278 -409.869443657 -409.869443657 Force two-norm initial, final = 0.386561 3.49463e-12 Force max component initial, final = 0.355984 2.32997e-12 Final line search alpha, max atom move = 1 2.32997e-12 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70478 | 0.70478 | 0.70478 | 0.0 | 85.62 Neigh | 0.0203 | 0.0203 | 0.0203 | 0.0 | 2.47 Comm | 0.023624 | 0.023624 | 0.023624 | 0.0 | 2.87 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00080013 | 0.00080013 | 0.00080013 | 0.0 | 0.10 Other | | 0.0735 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1343462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343462 -409.91493 -409.91493 -148.36257 154.54633 -51.499903 -548.13413 -409.91493 0 1343500 -409.91629 -409.91629 -48.12838 -5.8141 2.0956406 -140.66668 -409.91629 0 1343600 -409.91635 -409.91635 0.47293987 0.36953826 0.13489481 0.91438654 -409.91635 0 1343700 -409.91635 -409.91635 -0.3806966 -0.50823715 -1.5309884 0.89713575 -409.91635 0 1343800 -409.91635 -409.91635 0.63530918 0.62327793 0.72100346 0.56164616 -409.91635 0 1343900 -409.91635 -409.91635 0.023572138 0.019715415 -0.052940973 0.10394197 -409.91635 0 1344000 -409.91635 -409.91635 0.0059146632 0.040478933 -0.070988274 0.048253331 -409.91635 0 1344100 -409.91635 -409.91635 0.022952974 0.060881411 0.033414654 -0.025437143 -409.91635 0 1344200 -409.91635 -409.91635 -7.4921311e-05 0.0044384592 -0.004303149 -0.00036007406 -409.91635 0 1344261 -409.91635 -409.91635 1.1713586e-05 1.1834814e-05 1.3216726e-05 1.0089217e-05 -409.91635 0 Loop time of 1.01966 on 1 procs for 799 steps with 116 atoms 78.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.914925168 -409.916348066 -409.916348066 Force two-norm initial, final = 0.510532 2.74768e-08 Force max component initial, final = 0.469686 1.13238e-08 Final line search alpha, max atom move = 1 1.13238e-08 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88334 | 0.88334 | 0.88334 | 0.0 | 86.63 Neigh | 0.017055 | 0.017055 | 0.017055 | 0.0 | 1.67 Comm | 0.022957 | 0.022957 | 0.022957 | 0.0 | 2.25 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00086427 | 0.00086427 | 0.00086427 | 0.0 | 0.08 Other | | 0.09528 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1344261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344261 -409.97127 -409.97127 -185.6905 170.3167 -64.434198 -662.95398 -409.97127 0 1344300 -409.97334 -409.97334 13.349528 7.2303255 18.420522 14.397735 -409.97334 0 1344400 -409.97342 -409.97342 -0.75842582 -0.70877333 -0.83352175 -0.73298237 -409.97342 0 1344500 -409.97342 -409.97342 0.75243124 0.7830751 0.30839119 1.1658274 -409.97342 0 1344600 -409.97342 -409.97342 0.05598803 0.12835169 -0.0046694977 0.044281897 -409.97342 0 1344700 -409.97342 -409.97342 -0.021270747 -0.032100121 -0.037916396 0.0062042751 -409.97342 0 1344741 -409.97342 -409.97342 0.00044313195 0.0039772552 0.0006990363 -0.0033468956 -409.97342 0 Loop time of 0.613202 on 1 procs for 480 steps with 116 atoms 78.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.971266788 -409.973420275 -409.973420275 Force two-norm initial, final = 0.614447 1.0696e-05 Force max component initial, final = 0.567983 3.40634e-06 Final line search alpha, max atom move = 1 3.40634e-06 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49778 | 0.49778 | 0.49778 | 0.0 | 81.18 Neigh | 0.031346 | 0.031346 | 0.031346 | 0.0 | 5.11 Comm | 0.032873 | 0.032873 | 0.032873 | 0.0 | 5.36 Output | 0.00033927 | 0.00033927 | 0.00033927 | 0.0 | 0.06 Modify | 0.00054717 | 0.00054717 | 0.00054717 | 0.0 | 0.09 Other | | 0.05031 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 44 Dangerous builds = 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 : 1344741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344741 -410.03724 -410.03724 -224.39508 164.12229 -80.073179 -757.23434 -410.03724 0 1344800 -410.04009 -410.04009 2.4145046 47.379541 -4.7340295 -35.401997 -410.04009 0 1344900 -410.04022 -410.04022 1.5266768 0.6937824 0.6023164 3.2839317 -410.04022 0 1345000 -410.04022 -410.04022 -3.7412614 -4.1508137 -3.0100278 -4.0629426 -410.04022 0 1345100 -410.04022 -410.04022 -0.17267707 -0.16765747 -0.1599602 -0.19041355 -410.04022 0 1345200 -410.04022 -410.04022 -1.7711908e-05 0.00045627363 -5.8314692e-05 -0.00045109467 -410.04022 0 1345300 -410.04022 -410.04022 -3.8128006e-06 2.4675791e-05 -2.5356043e-06 -3.3578589e-05 -410.04022 0 1345400 -410.04022 -410.04022 -1.1892209e-08 -4.0222014e-09 -4.6934766e-08 1.5280342e-08 -410.04022 0 1345425 -410.04022 -410.04022 -8.4835321e-08 4.2699873e-08 -1.543803e-07 -1.4282554e-07 -410.04022 0 Loop time of 0.857605 on 1 procs for 684 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.037240783 -410.040223527 -410.040223527 Force two-norm initial, final = 0.697124 1.85474e-10 Force max component initial, final = 0.648626 1.32208e-10 Final line search alpha, max atom move = 1 1.32208e-10 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71225 | 0.71225 | 0.71225 | 0.0 | 83.05 Neigh | 0.042406 | 0.042406 | 0.042406 | 0.0 | 4.94 Comm | 0.020538 | 0.020538 | 0.020538 | 0.0 | 2.39 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00068331 | 0.00068331 | 0.00068331 | 0.0 | 0.08 Other | | 0.08158 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 100 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1345425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345425 -410.1111 -410.1111 -224.44172 217.69581 -71.668889 -819.35209 -410.1111 0 1345500 -410.11455 -410.11455 13.912752 8.379931 17.952573 15.405751 -410.11455 0 1345600 -410.11459 -410.11459 3.1310034 6.9870867 0.41072331 1.9952002 -410.11459 0 1345700 -410.11459 -410.11459 1.7485573 0.78313048 4.6386862 -0.1761449 -410.11459 0 1345800 -410.11459 -410.11459 -0.037195443 -0.28757401 -0.026575518 0.20256319 -410.11459 0 1345900 -410.11459 -410.11459 0.074136608 -0.011623141 0.10412241 0.12991056 -410.11459 0 1346000 -410.11459 -410.11459 -0.00027130932 -0.0024317166 0.00057749719 0.0010402915 -410.11459 0 1346100 -410.11459 -410.11459 -4.971029e-07 -4.5768881e-07 4.7223231e-07 -1.5058522e-06 -410.11459 0 1346200 -410.11459 -410.11459 1.5387017e-07 2.0228428e-07 1.1285363e-07 1.4647262e-07 -410.11459 0 1346300 -410.11459 -410.11459 -1.9235797e-09 1.4577818e-10 -2.8503023e-09 -3.0662149e-09 -410.11459 0 1346361 -410.11459 -410.11459 -3.0046744e-09 -5.0291395e-10 -5.6893346e-09 -2.8217748e-09 -410.11459 0 Loop time of 0.948626 on 1 procs for 936 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.111096951 -410.114589681 -410.114589681 Force two-norm initial, final = 0.76029 5.72792e-12 Force max component initial, final = 0.701652 4.87101e-12 Final line search alpha, max atom move = 1 4.87101e-12 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79516 | 0.79516 | 0.79516 | 0.0 | 83.82 Neigh | 0.030325 | 0.030325 | 0.030325 | 0.0 | 3.20 Comm | 0.025616 | 0.025616 | 0.025616 | 0.0 | 2.70 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00088286 | 0.00088286 | 0.00088286 | 0.0 | 0.09 Other | | 0.09648 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 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 : 1346361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346361 -410.18856 -410.18856 -227.02692 220.86204 -69.311757 -832.63103 -410.18856 0 1346400 -410.19189 -410.19189 143.45665 310.76657 56.511826 63.091556 -410.19189 0 1346500 -410.19202 -410.19202 -2.667261 -5.3999034 -0.57103793 -2.0308417 -410.19202 0 1346600 -410.19202 -410.19202 -1.8031977 -0.96241925 -1.6142941 -2.8328798 -410.19202 0 1346700 -410.19202 -410.19202 -0.058621515 0.14665378 0.21798559 -0.54050392 -410.19202 0 1346800 -410.19202 -410.19202 0.0046568906 0.035391956 -0.030238634 0.0088173506 -410.19202 0 1346898 -410.19202 -410.19202 0.00036596794 0.0021489466 -0.00093486441 -0.00011617839 -410.19202 0 Loop time of 0.869113 on 1 procs for 537 steps with 116 atoms 61.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.188562959 -410.192023496 -410.192023496 Force two-norm initial, final = 0.773079 3.8534e-06 Force max component initial, final = 0.712838 1.83892e-06 Final line search alpha, max atom move = 1 1.83892e-06 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71626 | 0.71626 | 0.71626 | 0.0 | 82.41 Neigh | 0.025761 | 0.025761 | 0.025761 | 0.0 | 2.96 Comm | 0.031579 | 0.031579 | 0.031579 | 0.0 | 3.63 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.01 Modify | 0.00049543 | 0.00049543 | 0.00049543 | 0.0 | 0.06 Other | | 0.09489 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 62 Dangerous builds = 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 : 1346898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346898 -410.26334 -410.26334 -177.6096 247.56667 -6.7510777 -773.6444 -410.26334 0 1346900 -410.26356 -410.26356 -91.608472 -138.81026 -145.86304 9.8478797 -410.26356 0 1347000 -410.26639 -410.26639 3.0015092 -12.763417 47.328655 -25.56071 -410.26639 0 1347100 -410.2664 -410.2664 0.091432708 -2.4128449 1.2234349 1.4637081 -410.2664 0 1347200 -410.2664 -410.2664 -0.0271117 0.013202833 -0.019345903 -0.075192029 -410.2664 0 1347300 -410.2664 -410.2664 0.0047012482 0.0043297942 -0.0044821602 0.014256111 -410.2664 0 1347400 -410.2664 -410.2664 -0.00045436321 -0.00046141268 -0.00061627299 -0.00028540395 -410.2664 0 1347500 -410.2664 -410.2664 1.2547999e-08 -4.4223282e-07 1.6607048e-06 -1.180828e-06 -410.2664 0 1347600 -410.2664 -410.2664 1.6323944e-08 9.9581092e-09 3.0242936e-08 8.7707866e-09 -410.2664 0 1347700 -410.2664 -410.2664 4.7214369e-09 -5.4787771e-09 1.9486293e-08 1.5679508e-10 -410.2664 0 1347757 -410.2664 -410.2664 2.5279058e-09 4.4823443e-09 1.8421719e-09 1.2592012e-09 -410.2664 0 Loop time of 1.27014 on 1 procs for 859 steps with 116 atoms 69.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.26333842 -410.266396416 -410.266396416 Force two-norm initial, final = 0.726211 4.76755e-12 Force max component initial, final = 0.662196 3.83497e-12 Final line search alpha, max atom move = 1 3.83497e-12 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0669 | 1.0669 | 1.0669 | 0.0 | 84.00 Neigh | 0.053737 | 0.053737 | 0.053737 | 0.0 | 4.23 Comm | 0.03924 | 0.03924 | 0.03924 | 0.0 | 3.09 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.01 Modify | 0.00085807 | 0.00085807 | 0.00085807 | 0.0 | 0.07 Other | | 0.1092 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 72 Dangerous builds = 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 : 1347757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347757 -410.32918 -410.32918 -172.64492 176.76808 -38.987557 -655.71528 -410.32918 0 1347800 -410.33155 -410.33155 12.199599 21.479192 1.0541475 14.065459 -410.33155 0 1347900 -410.33162 -410.33162 1.4846528 1.2156227 0.2665229 2.9718128 -410.33162 0 1348000 -410.33162 -410.33162 0.32557212 -0.46092145 1.1641022 0.27353562 -410.33162 0 1348100 -410.33162 -410.33162 -0.0064409419 -0.0024959074 -0.0050856626 -0.011741256 -410.33162 0 1348200 -410.33162 -410.33162 0.00098308355 0.0007319277 0.00097716098 0.001240162 -410.33162 0 1348300 -410.33162 -410.33162 4.3155575e-08 2.7640825e-07 3.1967441e-08 -1.7890896e-07 -410.33162 0 1348343 -410.33162 -410.33162 -1.872013e-08 -1.6600219e-08 -3.5015228e-08 -4.5449436e-09 -410.33162 0 Loop time of 0.966563 on 1 procs for 586 steps with 116 atoms 58.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.329175464 -410.33161943 -410.33161943 Force two-norm initial, final = 0.611297 1.25591e-10 Force max component initial, final = 0.561157 3.17277e-11 Final line search alpha, max atom move = 1 3.17277e-11 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82169 | 0.82169 | 0.82169 | 0.0 | 85.01 Neigh | 0.024172 | 0.024172 | 0.024172 | 0.0 | 2.50 Comm | 0.016712 | 0.016712 | 0.016712 | 0.0 | 1.73 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00050688 | 0.00050688 | 0.00050688 | 0.0 | 0.05 Other | | 0.1034 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 53 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 : 1348343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348343 -410.37955 -410.37955 -104.15835 132.95472 -18.084775 -427.34499 -410.37955 0 1348400 -410.38071 -410.38071 6.9761684 40.101818 17.80827 -36.981583 -410.38071 0 1348500 -410.38077 -410.38077 -4.4628965 -0.68705635 -6.8918883 -5.8097448 -410.38077 0 1348600 -410.38077 -410.38077 -1.6227859 -1.8206048 -2.8359043 -0.21184863 -410.38077 0 1348700 -410.38077 -410.38077 -0.53192819 -2.1066808 -2.9114554 3.4223516 -410.38077 0 1348800 -410.38078 -410.38078 -0.21319177 -0.71981944 -0.14608081 0.22632494 -410.38078 0 1348900 -410.38078 -410.38078 -0.13409108 -0.17449843 -0.075644668 -0.15213013 -410.38078 0 1349000 -410.38078 -410.38078 -0.0012328922 -0.015466023 0.0077420894 0.0040252575 -410.38078 0 1349047 -410.38078 -410.38078 8.5422718e-05 0.0050448464 -0.0028602278 -0.0019283504 -410.38078 0 Loop time of 0.929572 on 1 procs for 704 steps with 116 atoms 76.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.379552574 -410.380775818 -410.380775818 Force two-norm initial, final = 0.407749 5.25208e-06 Force max component initial, final = 0.365659 4.31553e-06 Final line search alpha, max atom move = 1 4.31553e-06 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75899 | 0.75899 | 0.75899 | 0.0 | 81.65 Neigh | 0.063245 | 0.063245 | 0.063245 | 0.0 | 6.80 Comm | 0.021724 | 0.021724 | 0.021724 | 0.0 | 2.34 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00069857 | 0.00069857 | 0.00069857 | 0.0 | 0.08 Other | | 0.08476 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1349047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349047 -410.40817 -410.40817 -37.10539 61.719007 21.794811 -194.82999 -410.40817 0 1349100 -410.40848 -410.40848 -3.3033155 -0.39149912 -3.8492127 -5.6692348 -410.40848 0 1349200 -410.40849 -410.40849 -0.08514299 0.0957813 -0.21910962 -0.13210065 -410.40849 0 1349300 -410.40849 -410.40849 -0.063005609 -0.30345833 0.054282816 0.060158683 -410.40849 0 1349400 -410.40849 -410.40849 -0.0082665179 -0.26918535 0.13982869 0.10455711 -410.40849 0 1349500 -410.40849 -410.40849 -3.3233162e-05 -0.00038440438 -0.00063788811 0.000922593 -410.40849 0 1349600 -410.40849 -410.40849 -1.6614305e-08 -1.4445524e-06 -1.9612127e-06 3.3559222e-06 -410.40849 0 1349656 -410.40849 -410.40849 1.1484206e-07 1.2487609e-07 8.5268789e-08 1.3438129e-07 -410.40849 0 Loop time of 0.790201 on 1 procs for 609 steps with 116 atoms 73.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.408166705 -410.40848743 -410.40848743 Force two-norm initial, final = 0.191197 4.23306e-10 Force max component initial, final = 0.166692 1.14982e-10 Final line search alpha, max atom move = 1 1.14982e-10 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7031 | 0.7031 | 0.7031 | 0.0 | 88.98 Neigh | 0.01868 | 0.01868 | 0.01868 | 0.0 | 2.36 Comm | 0.016996 | 0.016996 | 0.016996 | 0.0 | 2.15 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00055718 | 0.00055718 | 0.00055718 | 0.0 | 0.07 Other | | 0.05077 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1349656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349656 -410.41183 -410.41183 -8.4277813 -54.113424 61.531274 -32.701194 -410.41183 0 1349700 -410.41187 -410.41187 2.1094516 4.6103284 -0.40591785 2.1239443 -410.41187 0 1349800 -410.41187 -410.41187 0.85579419 0.47401633 0.27233807 1.8210282 -410.41187 0 1349900 -410.41187 -410.41187 -0.20086245 -0.52601222 -0.26385312 0.187278 -410.41187 0 1350000 -410.41187 -410.41187 -0.16180649 -0.50400388 -0.96230364 0.98088806 -410.41187 0 1350100 -410.41187 -410.41187 -0.16516631 -0.17518014 -0.058164605 -0.26215419 -410.41187 0 1350200 -410.41187 -410.41187 -0.0029113553 0.0076492381 -0.017326846 0.00094354148 -410.41187 0 1350300 -410.41187 -410.41187 -9.2888871e-05 -7.69953e-05 -4.3651354e-05 -0.00015801996 -410.41187 0 1350318 -410.41187 -410.41187 -9.1078747e-05 -0.00023296821 -6.4949243e-05 2.4681208e-05 -410.41187 0 Loop time of 0.598553 on 1 procs for 662 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.411833348 -410.411870543 -410.411870543 Force two-norm initial, final = 0.0787594 2.11906e-07 Force max component initial, final = 0.0526427 1.99322e-07 Final line search alpha, max atom move = 1 1.99322e-07 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52432 | 0.52432 | 0.52432 | 0.0 | 87.60 Neigh | 0.0048909 | 0.0048909 | 0.0048909 | 0.0 | 0.82 Comm | 0.016485 | 0.016485 | 0.016485 | 0.0 | 2.75 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 0.10 Other | | 0.05217 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1350318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350318 -410.39121 -410.39121 -36.330184 -209.91027 9.7791639 91.140557 -410.39121 0 1350400 -410.39135 -410.39135 -1.2033888 -1.5978837 -1.3856886 -0.6265942 -410.39135 0 1350500 -410.39135 -410.39135 -0.93177588 -0.58292328 -0.88501193 -1.3273924 -410.39135 0 1350600 -410.39135 -410.39135 -0.9620168 -0.94964471 -1.4848134 -0.45159224 -410.39135 0 1350700 -410.39135 -410.39135 0.17372812 0.026410154 0.22894805 0.26582615 -410.39135 0 1350800 -410.39135 -410.39135 0.017954022 0.010897029 0.026381416 0.016583621 -410.39135 0 1350900 -410.39135 -410.39135 -6.7742195e-05 -0.00053358413 7.7100882e-05 0.00025325666 -410.39135 0 1351000 -410.39135 -410.39135 2.3611267e-06 3.661908e-06 -9.7925078e-06 1.321398e-05 -410.39135 0 1351023 -410.39135 -410.39135 1.1771165e-07 1.2904656e-07 1.5131068e-07 7.2777696e-08 -410.39135 0 Loop time of 0.703516 on 1 procs for 705 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 = -410.391210989 -410.39134996 -410.39134996 Force two-norm initial, final = 0.202305 2.96027e-09 Force max component initial, final = 0.179586 6.03373e-10 Final line search alpha, max atom move = 1 6.03373e-10 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60885 | 0.60885 | 0.60885 | 0.0 | 86.54 Neigh | 0.010609 | 0.010609 | 0.010609 | 0.0 | 1.51 Comm | 0.019792 | 0.019792 | 0.019792 | 0.0 | 2.81 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00066948 | 0.00066948 | 0.00066948 | 0.0 | 0.10 Other | | 0.06347 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1351023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351023 -410.35004 -410.35004 87.774362 -214.04681 105.1926 372.1773 -410.35004 0 1351100 -410.35098 -410.35098 -4.2065377 -9.7877095 -0.93947935 -1.8924242 -410.35098 0 1351200 -410.35099 -410.35099 -0.71656591 -2.550696 -0.60152996 1.0025282 -410.35099 0 1351300 -410.35099 -410.35099 -2.0324815 -0.41077022 -3.1475035 -2.5391707 -410.35099 0 1351400 -410.35099 -410.35099 0.76605557 0.53027077 0.72370388 1.044192 -410.35099 0 1351500 -410.35099 -410.35099 1.3782677 2.2811997 -0.25484418 2.1084474 -410.35099 0 1351600 -410.35099 -410.35099 1.181762 0.73342565 2.2630761 0.54878425 -410.35099 0 1351700 -410.35099 -410.35099 0.18676288 0.12261083 0.1894919 0.24818592 -410.35099 0 1351800 -410.35099 -410.35099 -0.085662966 -0.067153621 -0.087756523 -0.10207876 -410.35099 0 1351900 -410.35099 -410.35099 -0.00024264764 -0.00091604253 -0.00016757775 0.00035567735 -410.35099 0 1352000 -410.35099 -410.35099 4.0378334e-05 9.0615839e-05 0.00010881768 -7.8298516e-05 -410.35099 0 1352013 -410.35099 -410.35099 -1.0802185e-05 -3.117998e-05 -5.6924028e-05 5.5697452e-05 -410.35099 0 Loop time of 0.987084 on 1 procs for 990 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 = -410.350041956 -410.350992272 -410.350992272 Force two-norm initial, final = 0.397882 8.70975e-08 Force max component initial, final = 0.318406 4.86993e-08 Final line search alpha, max atom move = 1 4.86993e-08 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85123 | 0.85123 | 0.85123 | 0.0 | 86.24 Neigh | 0.017905 | 0.017905 | 0.017905 | 0.0 | 1.81 Comm | 0.027791 | 0.027791 | 0.027791 | 0.0 | 2.82 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.02 Modify | 0.00096703 | 0.00096703 | 0.00096703 | 0.0 | 0.10 Other | | 0.08897 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 40 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1352013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352013 -410.29413 -410.29413 133.00861 -261.46468 108.69097 551.79954 -410.29413 0 1352100 -410.29585 -410.29585 -0.68869434 -14.051497 5.7796758 6.2057381 -410.29585 0 1352200 -410.29586 -410.29586 -1.4864352 -0.46082306 -3.059655 -0.93882754 -410.29586 0 1352300 -410.29586 -410.29586 -1.0559868 -0.79297738 -2.3273819 -0.047601277 -410.29586 0 1352400 -410.29586 -410.29586 -0.039990936 -0.2576137 -0.75670866 0.89434955 -410.29586 0 1352500 -410.29586 -410.29586 0.0072965488 -0.084077233 0.097527217 0.008439663 -410.29586 0 1352600 -410.29586 -410.29586 -3.5361585e-05 -0.00056803045 0.00047456173 -1.2616033e-05 -410.29586 0 1352700 -410.29586 -410.29586 4.5484152e-06 -3.928392e-05 2.5432486e-05 2.7496679e-05 -410.29586 0 1352788 -410.29586 -410.29586 1.09277e-07 9.351065e-08 9.871668e-08 1.3560366e-07 -410.29586 0 Loop time of 0.801301 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 = -410.294131203 -410.295862762 -410.295862762 Force two-norm initial, final = 0.556955 1.67751e-10 Force max component initial, final = 0.472119 1.16005e-10 Final line search alpha, max atom move = 1 1.16005e-10 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67682 | 0.67682 | 0.67682 | 0.0 | 84.46 Neigh | 0.029278 | 0.029278 | 0.029278 | 0.0 | 3.65 Comm | 0.023271 | 0.023271 | 0.023271 | 0.0 | 2.90 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00079679 | 0.00079679 | 0.00079679 | 0.0 | 0.10 Other | | 0.07102 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1352788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352788 -410.2298 -410.2298 182.71625 -275.1594 103.68877 719.61937 -410.2298 0 1352800 -410.23187 -410.23187 4.1715044 7.5321142 -11.612414 16.594813 -410.23187 0 1352900 -410.2323 -410.2323 -0.078945927 -0.92785422 3.7519609 -3.0609445 -410.2323 0 1353000 -410.2323 -410.2323 0.57717531 1.6756914 -1.7666315 1.822466 -410.2323 0 1353100 -410.2323 -410.2323 -0.14858027 0.53003899 -0.74638459 -0.22939522 -410.2323 0 1353200 -410.2323 -410.2323 -0.10482204 -0.063856954 0.092832338 -0.34344151 -410.2323 0 1353300 -410.2323 -410.2323 0.0038257521 -0.019664405 0.014703581 0.01643808 -410.2323 0 1353400 -410.2323 -410.2323 -5.7141086e-06 -1.575263e-05 2.6327612e-05 -2.7717308e-05 -410.2323 0 1353500 -410.2323 -410.2323 -1.0082804e-08 -6.6456043e-08 -9.0426872e-09 4.5250318e-08 -410.2323 0 1353600 -410.2323 -410.2323 9.9544419e-10 -6.1653442e-10 5.1095822e-10 3.0919088e-09 -410.2323 0 1353700 -410.2323 -410.2323 -4.4065051e-09 4.4004439e-12 -5.0532825e-09 -8.1706332e-09 -410.2323 0 1353800 -410.2323 -410.2323 7.4905582e-10 6.3353217e-10 1.9652654e-09 -3.5163013e-10 -410.2323 0 1353811 -410.2323 -410.2323 2.1980538e-09 3.3354534e-09 1.4891499e-09 1.7695581e-09 -410.2323 0 Loop time of 1.00694 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 = -410.22979979 -410.232300115 -410.232300115 Force two-norm initial, final = 0.694167 3.82416e-12 Force max component initial, final = 0.615777 2.85538e-12 Final line search alpha, max atom move = 1 2.85538e-12 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86408 | 0.86408 | 0.86408 | 0.0 | 85.81 Neigh | 0.025655 | 0.025655 | 0.025655 | 0.0 | 2.55 Comm | 0.028389 | 0.028389 | 0.028389 | 0.0 | 2.82 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.02 Modify | 0.0010371 | 0.0010371 | 0.0010371 | 0.0 | 0.10 Other | | 0.08758 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1353811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353811 -410.27804 -410.27804 -179.81494 -22.393572 0.015178346 -517.06644 -410.27804 0 1353900 -410.27942 -410.27942 -0.69214781 -10.583661 1.2067719 7.3004456 -410.27942 0 1354000 -410.27943 -410.27943 -0.2809424 -0.51973811 -0.34687773 0.023788641 -410.27943 0 1354100 -410.27943 -410.27943 0.0079137368 -0.21598942 -0.0074404659 0.24717109 -410.27943 0 1354200 -410.27943 -410.27943 -0.14237051 -0.1409656 -0.18183822 -0.10430771 -410.27943 0 1354221 -410.27943 -410.27943 0.020395675 0.069651079 0.033443403 -0.041907458 -410.27943 0 Loop time of 0.4345 on 1 procs for 410 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 = -410.278041103 -410.279430933 -410.279430933 Force two-norm initial, final = 0.465151 8.08546e-05 Force max component initial, final = 0.442527 5.95986e-05 Final line search alpha, max atom move = 1 5.95986e-05 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34878 | 0.34878 | 0.34878 | 0.0 | 80.27 Neigh | 0.035842 | 0.035842 | 0.035842 | 0.0 | 8.25 Comm | 0.013516 | 0.013516 | 0.013516 | 0.0 | 3.11 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.09 Other | | 0.03587 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 1354221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354221 -410.21546 -410.21546 195.74735 -287.91334 167.21811 707.93729 -410.21546 0 1354300 -410.21781 -410.21781 8.9026235 14.059788 5.8188195 6.8292634 -410.21781 0 1354400 -410.21782 -410.21782 0.57784363 0.22315819 1.397798 0.11257472 -410.21782 0 1354500 -410.21782 -410.21782 0.038114066 0.55441919 0.83100826 -1.2710853 -410.21782 0 1354600 -410.21782 -410.21782 0.14556991 0.3366756 0.5755053 -0.47547117 -410.21782 0 1354700 -410.21782 -410.21782 0.085466916 0.079371726 0.082184098 0.094844924 -410.21782 0 1354800 -410.21782 -410.21782 0.0027685069 0.011213617 -0.0038961654 0.00098806926 -410.21782 0 1354900 -410.21782 -410.21782 0.0029489712 -0.0010158745 0.0066561865 0.0032066018 -410.21782 0 1354929 -410.21782 -410.21782 -3.411035e-05 0.0027859186 -0.0052755115 0.0023872619 -410.21782 0 Loop time of 0.717045 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 = -410.215459343 -410.217817397 -410.217817397 Force two-norm initial, final = 0.697154 5.5302e-06 Force max component initial, final = 0.605785 4.51455e-06 Final line search alpha, max atom move = 1 4.51455e-06 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6098 | 0.6098 | 0.6098 | 0.0 | 85.04 Neigh | 0.022852 | 0.022852 | 0.022852 | 0.0 | 3.19 Comm | 0.020624 | 0.020624 | 0.020624 | 0.0 | 2.88 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.0006721 | 0.0006721 | 0.0006721 | 0.0 | 0.09 Other | | 0.06297 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1354929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354929 -410.15521 -410.15521 193.04082 -270.31568 153.44038 695.99774 -410.15521 0 1355000 -410.15742 -410.15742 36.974758 69.986771 22.264681 18.672821 -410.15742 0 1355100 -410.15744 -410.15744 -0.95462039 -2.7950035 1.4815552 -1.5504128 -410.15744 0 1355200 -410.15744 -410.15744 2.1718485 2.8834629 0.59595678 3.0361258 -410.15744 0 1355300 -410.15744 -410.15744 0.094498169 0.042079006 0.073859189 0.16755631 -410.15744 0 1355400 -410.15744 -410.15744 0.0023147591 0.0025921893 0.0020369533 0.0023151348 -410.15744 0 1355500 -410.15744 -410.15744 1.085159e-06 -1.4147639e-06 -1.6322816e-06 6.3025223e-06 -410.15744 0 1355600 -410.15744 -410.15744 1.6290711e-08 -1.9550898e-08 1.2999253e-08 5.5423778e-08 -410.15744 0 1355629 -410.15744 -410.15744 -9.6885306e-10 -8.2195509e-09 6.2977276e-09 -9.8473596e-10 -410.15744 0 Loop time of 0.683855 on 1 procs for 700 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.155206686 -410.157439801 -410.157439801 Force two-norm initial, final = 0.679311 9.70973e-12 Force max component initial, final = 0.595667 7.03747e-12 Final line search alpha, max atom move = 1 7.03747e-12 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58059 | 0.58059 | 0.58059 | 0.0 | 84.90 Neigh | 0.023354 | 0.023354 | 0.023354 | 0.0 | 3.42 Comm | 0.019691 | 0.019691 | 0.019691 | 0.0 | 2.88 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00065446 | 0.00065446 | 0.00065446 | 0.0 | 0.10 Other | | 0.05943 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 57 Dangerous builds = 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 : 1355629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355629 -410.10079 -410.10079 200.6888 -190.09184 143.5245 648.63373 -410.10079 0 1355700 -410.10267 -410.10267 31.547974 24.521899 54.773539 15.348483 -410.10267 0 1355800 -410.10269 -410.10269 -0.35682638 0.59323939 -0.89702893 -0.7666896 -410.10269 0 1355900 -410.10269 -410.10269 -0.15193537 0.17495396 -0.50068078 -0.1300793 -410.10269 0 1356000 -410.10269 -410.10269 -0.19812155 0.080198188 -0.49738102 -0.17718182 -410.10269 0 1356100 -410.10269 -410.10269 0.019583116 0.049525986 -0.0143897 0.023613063 -410.10269 0 1356200 -410.10269 -410.10269 -0.00092498856 0.015686611 -0.013842948 -0.0046186284 -410.10269 0 1356300 -410.10269 -410.10269 -0.00048864067 -0.0024025001 -0.0024147745 0.0033513526 -410.10269 0 1356308 -410.10269 -410.10269 -0.00029755994 0.00071296881 -0.0014562503 -0.00014939833 -410.10269 0 Loop time of 0.705239 on 1 procs for 679 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.100785926 -410.102691577 -410.102691577 Force two-norm initial, final = 0.616809 3.22758e-06 Force max component initial, final = 0.555224 1.24668e-06 Final line search alpha, max atom move = 1 1.24668e-06 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5874 | 0.5874 | 0.5874 | 0.0 | 83.29 Neigh | 0.034265 | 0.034265 | 0.034265 | 0.0 | 4.86 Comm | 0.021083 | 0.021083 | 0.021083 | 0.0 | 2.99 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.02 Modify | 0.00066376 | 0.00066376 | 0.00066376 | 0.0 | 0.09 Other | | 0.0617 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 76 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1356308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356308 -410.05611 -410.05611 167.18269 -158.04995 115.31127 544.28676 -410.05611 0 1356400 -410.05743 -410.05743 -3.6148504 -3.5401553 -8.2346976 0.93030183 -410.05743 0 1356500 -410.05744 -410.05744 -0.59863446 -1.8839329 -1.6844472 1.7724768 -410.05744 0 1356600 -410.05744 -410.05744 0.0027084237 0.041300235 -0.0074999955 -0.025674968 -410.05744 0 1356700 -410.05744 -410.05744 -5.4633192e-06 -5.1394695e-06 -1.2434633e-05 1.1841448e-06 -410.05744 0 1356800 -410.05744 -410.05744 -1.8270936e-09 -5.771441e-10 -4.7309115e-09 -1.7322508e-10 -410.05744 0 1356883 -410.05744 -410.05744 1.0171107e-08 2.0423748e-08 6.8611879e-09 3.2283863e-09 -410.05744 0 Loop time of 0.593115 on 1 procs for 575 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.056106826 -410.057440279 -410.057440279 Force two-norm initial, final = 0.516188 1.88363e-11 Force max component initial, final = 0.465987 1.74905e-11 Final line search alpha, max atom move = 1 1.74905e-11 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49913 | 0.49913 | 0.49913 | 0.0 | 84.15 Neigh | 0.0241 | 0.0241 | 0.0241 | 0.0 | 4.06 Comm | 0.017488 | 0.017488 | 0.017488 | 0.0 | 2.95 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00056744 | 0.00056744 | 0.00056744 | 0.0 | 0.10 Other | | 0.05174 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 1356883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356883 -410.02178 -410.02178 115.00287 -145.69294 79.709808 410.99173 -410.02178 0 1356900 -410.02244 -410.02244 3.0675409 -15.753412 13.662074 11.29396 -410.02244 0 1357000 -410.02254 -410.02254 -0.2486191 2.9245966 -1.7366225 -1.9338315 -410.02254 0 1357100 -410.02254 -410.02254 0.057641717 0.061907342 -0.070292676 0.18131049 -410.02254 0 1357200 -410.02254 -410.02254 0.032149298 0.024255583 0.045793341 0.026398971 -410.02254 0 1357300 -410.02254 -410.02254 0.00015312067 -0.00061188946 0.00096698715 0.00010426431 -410.02254 0 1357400 -410.02254 -410.02254 1.3769087e-06 7.7575527e-06 2.0560681e-06 -5.6828946e-06 -410.02254 0 1357475 -410.02254 -410.02254 -8.4448212e-09 6.8474002e-08 6.8255533e-08 -1.62064e-07 -410.02254 0 Loop time of 0.604545 on 1 procs for 592 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.021777015 -410.022537377 -410.022537377 Force two-norm initial, final = 0.394946 1.62162e-10 Force max component initial, final = 0.35192 1.38761e-10 Final line search alpha, max atom move = 1 1.38761e-10 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.517 | 0.517 | 0.517 | 0.0 | 85.52 Neigh | 0.017035 | 0.017035 | 0.017035 | 0.0 | 2.82 Comm | 0.017384 | 0.017384 | 0.017384 | 0.0 | 2.88 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00058579 | 0.00058579 | 0.00058579 | 0.0 | 0.10 Other | | 0.05243 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 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 : 1357475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357475 -409.9986 -409.9986 77.564307 -89.594828 50.878565 271.40918 -409.9986 0 1357500 -409.9989 -409.9989 13.37058 -6.3721898 29.007438 17.476492 -409.9989 0 1357600 -409.99893 -409.99893 1.9193894 -1.5510539 4.0971598 3.2120623 -409.99893 0 1357700 -409.99893 -409.99893 -1.6245176 -2.5185824 -0.23580355 -2.1191667 -409.99893 0 1357800 -409.99893 -409.99893 -0.027685171 0.014664405 -0.10487314 0.0071532242 -409.99893 0 1357837 -409.99893 -409.99893 -0.0033436042 0.0001331741 0.00044277976 -0.010606766 -409.99893 0 Loop time of 0.370029 on 1 procs for 362 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.998597706 -409.998930975 -409.998930975 Force two-norm initial, final = 0.25876 9.64294e-06 Force max component initial, final = 0.232425 9.08285e-06 Final line search alpha, max atom move = 1 9.08285e-06 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30871 | 0.30871 | 0.30871 | 0.0 | 83.43 Neigh | 0.018043 | 0.018043 | 0.018043 | 0.0 | 4.88 Comm | 0.010992 | 0.010992 | 0.010992 | 0.0 | 2.97 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00036955 | 0.00036955 | 0.00036955 | 0.0 | 0.10 Other | | 0.03183 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1357837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357837 -409.98829 -409.98829 78.75342 59.657295 25.603507 150.99946 -409.98829 0 1357900 -409.98839 -409.98839 -4.1127201 -4.4537059 -6.7687755 -1.1156791 -409.98839 0 1358000 -409.98839 -409.98839 2.360476 1.4180951 5.0121462 0.65118652 -409.98839 0 1358100 -409.98839 -409.98839 0.0046616793 0.10301809 -0.19743705 0.108404 -409.98839 0 1358200 -409.98839 -409.98839 0.00014881697 0.0015201731 -0.004153104 0.0030793818 -409.98839 0 1358222 -409.98839 -409.98839 -0.0056110988 -0.0066597913 -0.0045000217 -0.0056734834 -409.98839 0 Loop time of 0.37534 on 1 procs for 385 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.988288658 -409.98839425 -409.98839425 Force two-norm initial, final = 0.146296 8.49123e-06 Force max component initial, final = 0.12932 5.70382e-06 Final line search alpha, max atom move = 1 5.70382e-06 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31765 | 0.31765 | 0.31765 | 0.0 | 84.63 Neigh | 0.014114 | 0.014114 | 0.014114 | 0.0 | 3.76 Comm | 0.01084 | 0.01084 | 0.01084 | 0.0 | 2.89 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00038075 | 0.00038075 | 0.00038075 | 0.0 | 0.10 Other | | 0.03227 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1358222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358222 -409.99075 -409.99075 11.333245 -26.570342 7.8025562 52.76752 -409.99075 0 1358300 -409.99077 -409.99077 -2.5098255 -2.7369415 -1.5982807 -3.1942542 -409.99077 0 1358400 -409.99077 -409.99077 0.10382348 0.11074881 0.10648017 0.094241455 -409.99077 0 1358500 -409.99077 -409.99077 0.16468599 -0.091067324 0.2210445 0.36408079 -409.99077 0 1358600 -409.99077 -409.99077 -0.2202583 -0.23114439 -0.10872237 -0.32090815 -409.99077 0 1358700 -409.99077 -409.99077 0.001909199 -0.0047643368 0.010788785 -0.00029685081 -409.99077 0 1358800 -409.99077 -409.99077 0.0030818135 0.015471695 -0.015259988 0.0090337338 -409.99077 0 1358900 -409.99077 -409.99077 -0.00031274906 0.00099663942 -0.0012883618 -0.00064652482 -409.99077 0 1359000 -409.99077 -409.99077 -1.6963744e-06 -3.057628e-07 -1.2365077e-06 -3.5468527e-06 -409.99077 0 1359093 -409.99077 -409.99077 -1.5165198e-09 -1.1804789e-09 2.3976982e-09 -5.7667788e-09 -409.99077 0 Loop time of 0.829857 on 1 procs for 871 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.990754948 -409.990768173 -409.990768173 Force two-norm initial, final = 0.0531241 7.8049e-12 Force max component initial, final = 0.0451945 4.93905e-12 Final line search alpha, max atom move = 1 4.93905e-12 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72918 | 0.72918 | 0.72918 | 0.0 | 87.87 Neigh | 0.0036745 | 0.0036745 | 0.0036745 | 0.0 | 0.44 Comm | 0.022604 | 0.022604 | 0.022604 | 0.0 | 2.72 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 0.10 Other | | 0.07343 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1359093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359093 -410.00669 -410.00669 -35.667917 27.80691 -21.778637 -113.03202 -410.00669 0 1359100 -410.0068 -410.0068 -22.252595 -27.580605 -24.691399 -14.48578 -410.0068 0 1359200 -410.00683 -410.00683 -2.4563358 -3.6484111 -1.8536615 -1.8669349 -410.00683 0 1359300 -410.00683 -410.00683 -1.1180571 1.1816364 -3.1809262 -1.3548815 -410.00683 0 1359400 -410.00683 -410.00683 0.73770151 0.46148769 1.1325563 0.61906056 -410.00683 0 1359500 -410.00683 -410.00683 -0.077432493 -0.52300844 -0.26633059 0.55704155 -410.00683 0 1359600 -410.00683 -410.00683 -0.27854604 -0.33569165 -0.15781741 -0.34212907 -410.00683 0 1359700 -410.00683 -410.00683 -0.069483723 -0.077957561 -0.010992161 -0.11950145 -410.00683 0 1359800 -410.00683 -410.00683 -0.090224808 -0.70520583 -0.97297867 1.4075101 -410.00683 0 1359900 -410.00683 -410.00683 0.00071095994 0.00096628577 0.00045554111 0.00071105293 -410.00683 0 1360000 -410.00683 -410.00683 8.1619076e-07 1.1104535e-06 5.320287e-07 8.0609011e-07 -410.00683 0 1360026 -410.00683 -410.00683 3.7552411e-07 1.4395416e-06 1.4066582e-06 -1.7196275e-06 -410.00683 0 Loop time of 0.888177 on 1 procs for 933 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.00669158 -410.006830429 -410.006830429 Force two-norm initial, final = 0.1125 2.27553e-09 Force max component initial, final = 0.0968109 1.47286e-09 Final line search alpha, max atom move = 1 1.47286e-09 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77453 | 0.77453 | 0.77453 | 0.0 | 87.21 Neigh | 0.010426 | 0.010426 | 0.010426 | 0.0 | 1.17 Comm | 0.024411 | 0.024411 | 0.024411 | 0.0 | 2.75 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.02 Modify | 0.00084352 | 0.00084352 | 0.00084352 | 0.0 | 0.09 Other | | 0.07775 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 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 : 1360026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360026 -410.03476 -410.03476 -78.756186 120.3818 -59.348145 -297.30221 -410.03476 0 1360100 -410.03521 -410.03521 5.0873327 -1.3007426 -0.22023588 16.782977 -410.03521 0 1360200 -410.03523 -410.03523 0.013525395 -0.50121497 0.31605029 0.22574086 -410.03523 0 1360300 -410.03523 -410.03523 0.21778119 0.28103995 0.1504279 0.22187573 -410.03523 0 1360400 -410.03523 -410.03523 0.40984669 0.44345323 0.42018552 0.36590132 -410.03523 0 1360500 -410.03523 -410.03523 0.0007277035 0.0074872197 0.01101587 -0.016319979 -410.03523 0 1360600 -410.03523 -410.03523 -0.0013519497 -0.00071300533 -0.0021580108 -0.0011848329 -410.03523 0 1360700 -410.03523 -410.03523 3.8900008e-06 -2.4007696e-06 6.412236e-06 7.6585359e-06 -410.03523 0 1360800 -410.03523 -410.03523 9.3352409e-09 1.1717668e-08 1.2689775e-08 3.5982795e-09 -410.03523 0 1360900 -410.03523 -410.03523 2.9172675e-09 3.9152694e-09 -2.6810467e-09 7.5175798e-09 -410.03523 0 1360963 -410.03523 -410.03523 -5.4283812e-10 -4.3049163e-10 -9.8407231e-10 -2.1395043e-10 -410.03523 0 Loop time of 0.957507 on 1 procs for 937 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.034760427 -410.035227512 -410.035227512 Force two-norm initial, final = 0.291899 1.58422e-12 Force max component initial, final = 0.254627 8.42775e-13 Final line search alpha, max atom move = 1 8.42775e-13 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82463 | 0.82463 | 0.82463 | 0.0 | 86.12 Neigh | 0.018397 | 0.018397 | 0.018397 | 0.0 | 1.92 Comm | 0.027117 | 0.027117 | 0.027117 | 0.0 | 2.83 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.02 Modify | 0.00090432 | 0.00090432 | 0.00090432 | 0.0 | 0.09 Other | | 0.08629 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 38 Dangerous builds = 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 : 1360963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360963 -410.0732 -410.0732 -119.58215 168.68439 -86.934259 -440.49658 -410.0732 0 1361000 -410.0741 -410.0741 -19.690387 26.685879 -25.988225 -59.768816 -410.0741 0 1361100 -410.07414 -410.07414 3.1073002 3.5468342 3.9066535 1.8684129 -410.07414 0 1361200 -410.07414 -410.07414 -0.97783896 -0.63771815 -0.70354086 -1.5922579 -410.07414 0 1361300 -410.07414 -410.07414 0.014548357 -0.057065993 0.051563298 0.049147765 -410.07414 0 1361400 -410.07414 -410.07414 -0.00060355793 -0.00055679339 -0.0028776422 0.0016237618 -410.07414 0 1361500 -410.07414 -410.07414 -6.6626083e-07 8.6614053e-06 1.2979178e-06 -1.1958106e-05 -410.07414 0 1361600 -410.07414 -410.07414 1.7309692e-06 1.5696545e-06 1.8542762e-06 1.7689769e-06 -410.07414 0 1361612 -410.07414 -410.07414 5.8143627e-07 -5.4971504e-07 2.1918247e-06 1.0219918e-07 -410.07414 0 Loop time of 0.640803 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 = -410.073198608 -410.074140902 -410.074140902 Force two-norm initial, final = 0.427328 1.9495e-09 Force max component initial, final = 0.377237 1.87692e-09 Final line search alpha, max atom move = 1 1.87692e-09 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54681 | 0.54681 | 0.54681 | 0.0 | 85.33 Neigh | 0.01973 | 0.01973 | 0.01973 | 0.0 | 3.08 Comm | 0.018286 | 0.018286 | 0.018286 | 0.0 | 2.85 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.03 Modify | 0.00067186 | 0.00067186 | 0.00067186 | 0.0 | 0.10 Other | | 0.05513 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 44 Dangerous builds = 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 : 1361612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361612 -410.12135 -410.12135 -195.88043 111.3423 -129.2012 -569.78238 -410.12135 0 1361700 -410.12291 -410.12291 -5.7226844 -4.5125164 -9.0980344 -3.5575023 -410.12291 0 1361800 -410.12294 -410.12294 -0.48641193 -1.1139421 -0.17326678 -0.1720269 -410.12294 0 1361900 -410.12294 -410.12294 -0.27728708 -0.56221143 0.21700309 -0.48665289 -410.12294 0 1362000 -410.12294 -410.12294 -0.0039624228 -0.0067253752 0.031011304 -0.036173197 -410.12294 0 1362100 -410.12294 -410.12294 -0.012393696 -0.012845956 -0.0140586 -0.010276531 -410.12294 0 1362200 -410.12294 -410.12294 -1.6164411e-05 1.0795864e-05 3.6930617e-05 -9.6219713e-05 -410.12294 0 1362300 -410.12294 -410.12294 -3.1367474e-08 2.6356383e-08 -1.0106923e-07 -1.938958e-08 -410.12294 0 1362343 -410.12294 -410.12294 -3.3673238e-08 -1.5738674e-07 1.3256058e-07 -7.6193559e-08 -410.12294 0 Loop time of 0.777918 on 1 procs for 731 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.121346496 -410.122938074 -410.122938074 Force two-norm initial, final = 0.531942 2.0722e-10 Force max component initial, final = 0.487899 1.34729e-10 Final line search alpha, max atom move = 1 1.34729e-10 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64868 | 0.64868 | 0.64868 | 0.0 | 83.39 Neigh | 0.0371 | 0.0371 | 0.0371 | 0.0 | 4.77 Comm | 0.023016 | 0.023016 | 0.023016 | 0.0 | 2.96 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 0.10 Other | | 0.06819 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 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 : 1362343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362343 -410.1774 -410.1774 -168.64403 235.39968 -130.19027 -611.1415 -410.1774 0 1362400 -410.17926 -410.17926 13.221318 19.379576 5.6232716 14.661105 -410.17926 0 1362500 -410.1793 -410.1793 -3.663108 -4.9029808 -1.6713977 -4.4149454 -410.1793 0 1362600 -410.1793 -410.1793 -0.035120799 0.33317552 -0.16150827 -0.27702965 -410.1793 0 1362700 -410.1793 -410.1793 -0.1649446 -0.18518934 -0.15913783 -0.15050662 -410.1793 0 1362800 -410.1793 -410.1793 9.3084569e-05 -0.00031405826 0.0014345214 -0.00084120942 -410.1793 0 1362900 -410.1793 -410.1793 2.9944502e-05 1.6183688e-06 7.8073246e-05 1.0141892e-05 -410.1793 0 1363000 -410.1793 -410.1793 5.6665322e-07 2.1181683e-06 -1.4441047e-06 1.0258961e-06 -410.1793 0 1363100 -410.1793 -410.1793 2.024613e-07 1.1347626e-07 4.4443963e-07 4.9468011e-08 -410.1793 0 1363165 -410.1793 -410.1793 2.4456587e-09 9.3772398e-10 8.9805212e-10 5.5012e-09 -410.1793 0 Loop time of 0.824216 on 1 procs for 822 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.177403083 -410.179302429 -410.179302429 Force two-norm initial, final = 0.595363 5.40033e-12 Force max component initial, final = 0.523221 4.71039e-12 Final line search alpha, max atom move = 1 4.71039e-12 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69628 | 0.69628 | 0.69628 | 0.0 | 84.48 Neigh | 0.031829 | 0.031829 | 0.031829 | 0.0 | 3.86 Comm | 0.02384 | 0.02384 | 0.02384 | 0.0 | 2.89 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00082541 | 0.00082541 | 0.00082541 | 0.0 | 0.10 Other | | 0.07127 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 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 : 1363165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363165 -410.23763 -410.23763 -215.29154 233.02035 -146.45178 -732.44319 -410.23763 0 1363200 -410.23992 -410.23992 8.2767686 -49.882497 83.351273 -8.63847 -410.23992 0 1363300 -410.24011 -410.24011 6.8470082 3.3997221 7.5872811 9.5540214 -410.24011 0 1363400 -410.24011 -410.24011 0.68855462 1.3113604 0.24744133 0.50686215 -410.24011 0 1363500 -410.24011 -410.24011 0.63884446 0.37797444 1.0656288 0.47293016 -410.24011 0 1363600 -410.24011 -410.24011 -0.46537788 -0.52339467 -1.075557 0.202818 -410.24011 0 1363700 -410.24011 -410.24011 -0.056711201 0.0044879574 -0.059522027 -0.11509953 -410.24011 0 1363800 -410.24011 -410.24011 -0.027328187 -0.034921908 -0.03915794 -0.0079047115 -410.24011 0 1363900 -410.24011 -410.24011 -0.0067741701 0.034278462 -0.061351945 0.0067509724 -410.24011 0 1363954 -410.24011 -410.24011 -0.0045003356 -0.0022981495 -0.0039723436 -0.0072305137 -410.24011 0 Loop time of 0.807309 on 1 procs for 789 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 = -410.237633704 -410.240114638 -410.240114638 Force two-norm initial, final = 0.694174 8.06852e-06 Force max component initial, final = 0.626968 6.19027e-06 Final line search alpha, max atom move = 1 6.19027e-06 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68186 | 0.68186 | 0.68186 | 0.0 | 84.46 Neigh | 0.030681 | 0.030681 | 0.030681 | 0.0 | 3.80 Comm | 0.023512 | 0.023512 | 0.023512 | 0.0 | 2.91 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00085235 | 0.00085235 | 0.00085235 | 0.0 | 0.11 Other | | 0.07026 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1363954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363954 -410.29852 -410.29852 -211.7491 243.79024 -155.56169 -723.47586 -410.29852 0 1364000 -410.30079 -410.30079 24.123712 59.851961 -4.3518712 16.871046 -410.30079 0 1364100 -410.30092 -410.30092 -2.7020552 -5.4169484 -3.4314257 0.74220855 -410.30092 0 1364200 -410.30093 -410.30093 -1.6525847 -3.1736552 -0.41121688 -1.3728822 -410.30093 0 1364300 -410.30093 -410.30093 0.97209444 0.24940531 0.58022745 2.0866506 -410.30093 0 1364400 -410.30093 -410.30093 -0.1499078 -0.18679255 -0.11814835 -0.1447825 -410.30093 0 1364500 -410.30093 -410.30093 0.001103075 0.0010467361 0.0017566461 0.0005058429 -410.30093 0 1364600 -410.30093 -410.30093 3.8447718e-09 -1.8852728e-06 4.3511819e-06 -2.4543749e-06 -410.30093 0 1364700 -410.30093 -410.30093 2.3981917e-08 -2.1513582e-07 -9.0241082e-08 3.7732266e-07 -410.30093 0 1364800 -410.30093 -410.30093 1.481781e-08 9.1749475e-11 5.3604026e-09 3.9001277e-08 -410.30093 0 1364870 -410.30093 -410.30093 -2.2273704e-09 3.7784196e-09 -1.2297098e-09 -9.230821e-09 -410.30093 0 Loop time of 0.922332 on 1 procs for 916 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.298522334 -410.300928658 -410.300928658 Force two-norm initial, final = 0.690822 9.85893e-12 Force max component initial, final = 0.619167 7.90127e-12 Final line search alpha, max atom move = 1 7.90127e-12 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78193 | 0.78193 | 0.78193 | 0.0 | 84.78 Neigh | 0.032321 | 0.032321 | 0.032321 | 0.0 | 3.50 Comm | 0.026688 | 0.026688 | 0.026688 | 0.0 | 2.89 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.00089121 | 0.00089121 | 0.00089121 | 0.0 | 0.10 Other | | 0.08032 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 74 Dangerous builds = 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 : 1364870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364870 -410.35304 -410.35304 -155.89976 259.35534 -155.20311 -571.85153 -410.35304 0 1364900 -410.35464 -410.35464 -26.964664 -26.850823 -8.1751256 -45.868044 -410.35464 0 1365000 -410.35474 -410.35474 -0.57621067 3.7512897 1.8029992 -7.282921 -410.35474 0 1365100 -410.35474 -410.35474 -1.4074556 1.0462234 -5.3201625 0.05157229 -410.35474 0 1365200 -410.35474 -410.35474 0.045959459 1.3605947 -1.3175723 0.094855925 -410.35474 0 1365300 -410.35474 -410.35474 -0.025619503 -0.067790591 0.018757586 -0.027825502 -410.35474 0 1365400 -410.35474 -410.35474 -0.046554106 -0.010718289 -0.086623388 -0.04232064 -410.35474 0 1365500 -410.35474 -410.35474 -0.0012995444 0.00011152542 -0.00042272262 -0.0035874361 -410.35474 0 1365600 -410.35474 -410.35474 2.1224415e-05 8.6485041e-05 3.8041049e-06 -2.6615899e-05 -410.35474 0 1365640 -410.35474 -410.35474 -3.2863029e-07 4.9817623e-07 -9.3693278e-07 -5.4713433e-07 -410.35474 0 Loop time of 0.786 on 1 procs for 770 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.353039325 -410.354741564 -410.354741564 Force two-norm initial, final = 0.57536 4.79327e-09 Force max component initial, final = 0.489312 9.63125e-10 Final line search alpha, max atom move = 1 9.63125e-10 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67045 | 0.67045 | 0.67045 | 0.0 | 85.30 Neigh | 0.023015 | 0.023015 | 0.023015 | 0.0 | 2.93 Comm | 0.022631 | 0.022631 | 0.022631 | 0.0 | 2.88 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.00073361 | 0.00073361 | 0.00073361 | 0.0 | 0.09 Other | | 0.06901 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 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 : 1365640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365640 -410.3938 -410.3938 -122.1821 225.11855 -154.92361 -436.74124 -410.3938 0 1365700 -410.3948 -410.3948 -0.39594569 41.028109 -45.023068 2.8071221 -410.3948 0 1365800 -410.39482 -410.39482 2.0616746 1.948759 1.1602413 3.0760236 -410.39482 0 1365900 -410.39482 -410.39482 0.7775132 1.0591973 0.65625588 0.61708644 -410.39482 0 1366000 -410.39482 -410.39482 0.61997698 0.64601466 0.4972811 0.71663518 -410.39482 0 1366100 -410.39482 -410.39482 -0.01166897 -0.10004811 0.025967077 0.039074127 -410.39482 0 1366200 -410.39482 -410.39482 -0.0041034196 0.013083359 -0.015513022 -0.0098805956 -410.39482 0 1366300 -410.39482 -410.39482 0.007868091 0.0036299103 0.010084048 0.0098903144 -410.39482 0 1366400 -410.39482 -410.39482 -4.268981e-07 -6.1762154e-06 1.8488985e-06 3.0466226e-06 -410.39482 0 1366500 -410.39482 -410.39482 -9.1925357e-08 -1.5634885e-07 -6.3969246e-08 -5.5457973e-08 -410.39482 0 1366551 -410.39482 -410.39482 8.560492e-10 -2.0777159e-08 -2.5388456e-09 2.5884153e-08 -410.39482 0 Loop time of 0.920248 on 1 procs for 911 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.393797306 -410.394824077 -410.394824077 Force two-norm initial, final = 0.457341 2.91434e-11 Force max component initial, final = 0.373653 2.21478e-11 Final line search alpha, max atom move = 1 2.21478e-11 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78766 | 0.78766 | 0.78766 | 0.0 | 85.59 Neigh | 0.025319 | 0.025319 | 0.025319 | 0.0 | 2.75 Comm | 0.02597 | 0.02597 | 0.02597 | 0.0 | 2.82 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00091338 | 0.00091338 | 0.00091338 | 0.0 | 0.10 Other | | 0.0802 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 56 Dangerous builds = 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 : 1366551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366551 -410.41502 -410.41502 -4.3076943 209.36665 -103.09926 -119.19047 -410.41502 0 1366600 -410.41526 -410.41526 -0.210609 2.5780704 0.17855724 -3.3884546 -410.41526 0 1366700 -410.41527 -410.41527 5.5008825 4.6940772 12.319124 -0.51055328 -410.41527 0 1366800 -410.41527 -410.41527 -1.4862786 -0.99202699 -1.1943051 -2.2725036 -410.41527 0 1366900 -410.41527 -410.41527 -0.17051641 -0.066321486 -0.24570446 -0.19952327 -410.41527 0 1367000 -410.41527 -410.41527 -0.0071353399 -0.031783708 -0.024759859 0.035137547 -410.41527 0 1367100 -410.41527 -410.41527 -0.00043556194 -0.00011723197 0.0019840069 -0.0031734608 -410.41527 0 1367200 -410.41527 -410.41527 4.5122453e-06 8.3807858e-06 -4.9635714e-06 1.0119521e-05 -410.41527 0 1367300 -410.41527 -410.41527 -4.9285559e-07 -5.6544793e-07 -5.1480666e-07 -3.9831218e-07 -410.41527 0 1367400 -410.41527 -410.41527 9.5822668e-09 6.80806e-09 1.0461789e-08 1.1476951e-08 -410.41527 0 1367406 -410.41527 -410.41527 2.1815162e-09 3.8236212e-09 1.2163502e-09 1.5045771e-09 -410.41527 0 Loop time of 0.842981 on 1 procs for 855 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.41501832 -410.415269658 -410.415269658 Force two-norm initial, final = 0.232196 5.5756e-12 Force max component initial, final = 0.179105 3.27035e-12 Final line search alpha, max atom move = 1 3.27035e-12 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73018 | 0.73018 | 0.73018 | 0.0 | 86.62 Neigh | 0.014151 | 0.014151 | 0.014151 | 0.0 | 1.68 Comm | 0.023291 | 0.023291 | 0.023291 | 0.0 | 2.76 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00083971 | 0.00083971 | 0.00083971 | 0.0 | 0.10 Other | | 0.07435 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1367406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367406 -410.41333 -410.41333 81.849401 168.96605 16.612064 59.970088 -410.41333 0 1367500 -410.41337 -410.41337 -0.575023 0.68925301 -1.1533252 -1.2609969 -410.41337 0 1367600 -410.41338 -410.41338 -1.4306501 -2.3513671 -0.099847094 -1.8407361 -410.41338 0 1367700 -410.41338 -410.41338 -0.6850233 -0.86636851 -0.54312468 -0.6455767 -410.41338 0 1367800 -410.41338 -410.41338 0.011949046 0.13381909 0.20809261 -0.30606457 -410.41338 0 1367900 -410.41338 -410.41338 0.056093734 0.06376164 0.047843938 0.056675625 -410.41338 0 1368000 -410.41338 -410.41338 -9.0326075e-05 -0.00043846222 4.3637961e-05 0.00012384604 -410.41338 0 1368100 -410.41338 -410.41338 -3.6450515e-05 -8.7326265e-05 4.903489e-05 -7.1060169e-05 -410.41338 0 1368200 -410.41338 -410.41338 2.0182209e-09 -1.2144003e-08 5.3246027e-09 1.2874063e-08 -410.41338 0 1368254 -410.41338 -410.41338 4.1028597e-08 2.2065821e-09 8.0809345e-08 4.0069864e-08 -410.41338 0 Loop time of 0.805274 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 = -410.413325823 -410.413376026 -410.413376026 Force two-norm initial, final = 0.155868 7.784e-11 Force max component initial, final = 0.144543 6.91353e-11 Final line search alpha, max atom move = 1 6.91353e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70496 | 0.70496 | 0.70496 | 0.0 | 87.54 Neigh | 0.0060582 | 0.0060582 | 0.0060582 | 0.0 | 0.75 Comm | 0.022243 | 0.022243 | 0.022243 | 0.0 | 2.76 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.02 Modify | 0.00077128 | 0.00077128 | 0.00077128 | 0.0 | 0.10 Other | | 0.07108 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 14 Dangerous builds = 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 : 1368254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368254 -410.38819 -410.38819 51.160836 5.46934 -66.195056 214.20822 -410.38819 0 1368300 -410.38855 -410.38855 -0.18626509 -2.4183229 0.014273377 1.8452542 -410.38855 0 1368400 -410.38856 -410.38856 -3.1833542 -5.8899827 4.0465609 -7.7066407 -410.38856 0 1368500 -410.38856 -410.38856 0.54788875 1.3047443 -1.1407293 1.4796513 -410.38856 0 1368600 -410.38856 -410.38856 -0.08248641 0.074116298 0.17002851 -0.49160404 -410.38856 0 1368700 -410.38856 -410.38856 0.1278683 0.31955844 0.069719918 -0.005673461 -410.38856 0 1368800 -410.38856 -410.38856 -0.017244413 -0.025714042 -0.0031202462 -0.022898952 -410.38856 0 1368900 -410.38856 -410.38856 -0.063187928 -0.075198296 -0.061982829 -0.052382658 -410.38856 0 1369000 -410.38856 -410.38856 -0.024069581 -0.020956527 -0.022867325 -0.02838489 -410.38856 0 1369100 -410.38856 -410.38856 1.2903287e-06 9.3222203e-06 -1.0333635e-06 -4.4178708e-06 -410.38856 0 1369200 -410.38856 -410.38856 4.9451601e-08 6.6797971e-08 2.797722e-08 5.3579613e-08 -410.38856 0 1369203 -410.38856 -410.38856 1.5556542e-08 1.3651901e-08 -3.2000662e-09 3.6217791e-08 -410.38856 0 Loop time of 0.939618 on 1 procs for 949 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.388192949 -410.388560516 -410.388560516 Force two-norm initial, final = 0.20766 3.4704e-11 Force max component initial, final = 0.183257 3.09826e-11 Final line search alpha, max atom move = 1 3.09826e-11 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81337 | 0.81337 | 0.81337 | 0.0 | 86.56 Neigh | 0.016758 | 0.016758 | 0.016758 | 0.0 | 1.78 Comm | 0.02627 | 0.02627 | 0.02627 | 0.0 | 2.80 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.02 Modify | 0.00091386 | 0.00091386 | 0.00091386 | 0.0 | 0.10 Other | | 0.08208 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1369203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369203 -410.3399 -410.3399 111.97988 -79.83009 -40.934334 456.70406 -410.3399 0 1369300 -410.34117 -410.34117 3.8853795 3.5186689 6.169438 1.9680317 -410.34117 0 1369400 -410.34118 -410.34118 3.3524151 2.8130631 4.8453556 2.3988265 -410.34118 0 1369500 -410.34118 -410.34118 1.078014 1.5435009 0.55978213 1.130759 -410.34118 0 1369600 -410.34118 -410.34118 0.0047581091 0.098237112 0.0031213071 -0.087084091 -410.34118 0 1369700 -410.34118 -410.34118 0.026805495 0.040571386 -0.016245643 0.056090744 -410.34118 0 1369800 -410.34118 -410.34118 0.009797931 0.010657509 0.011066051 0.0076702328 -410.34118 0 1369900 -410.34118 -410.34118 -0.00072237493 0.0018878454 0.00026151851 -0.0043164887 -410.34118 0 1370000 -410.34118 -410.34118 -7.7857672e-08 1.0243447e-06 -1.3148281e-06 5.6910386e-08 -410.34118 0 1370100 -410.34118 -410.34118 7.640651e-10 -2.2030891e-08 2.8910889e-08 -4.5878028e-09 -410.34118 0 1370200 -410.34118 -410.34118 -1.002711e-09 1.0113728e-09 -1.2162757e-09 -2.80323e-09 -410.34118 0 1370205 -410.34118 -410.34118 6.8854789e-10 7.8133599e-10 9.9635367e-10 2.87954e-10 -410.34118 0 Loop time of 0.995294 on 1 procs for 1002 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 = -410.339897247 -410.341177402 -410.341177402 Force two-norm initial, final = 0.42437 1.77042e-12 Force max component initial, final = 0.390734 8.52522e-13 Final line search alpha, max atom move = 1 8.52522e-13 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8595 | 0.8595 | 0.8595 | 0.0 | 86.36 Neigh | 0.022318 | 0.022318 | 0.022318 | 0.0 | 2.24 Comm | 0.027417 | 0.027417 | 0.027417 | 0.0 | 2.75 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.02 Modify | 0.000947 | 0.000947 | 0.000947 | 0.0 | 0.10 Other | | 0.08491 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 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 : 1370205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370205 -410.27329 -410.27329 199.97047 -138.50357 5.6498704 732.76512 -410.27329 0 1370300 -410.27591 -410.27591 -6.091444 14.094239 -33.733232 1.3646607 -410.27591 0 1370400 -410.27593 -410.27593 0.60809096 -0.23469417 0.71091159 1.3480555 -410.27593 0 1370500 -410.27593 -410.27593 -0.0016193962 -0.67211747 -1.0854071 1.7526664 -410.27593 0 1370600 -410.27593 -410.27593 0.017103505 0.056131339 -0.036944603 0.032123778 -410.27593 0 1370700 -410.27593 -410.27593 0.0084875718 0.0070445 0.0075273691 0.010890846 -410.27593 0 1370800 -410.27593 -410.27593 4.9541688e-05 7.4358658e-06 0.0011736342 -0.001032445 -410.27593 0 1370900 -410.27593 -410.27593 2.7665973e-06 5.6070396e-06 1.6406698e-05 -1.3713945e-05 -410.27593 0 1371000 -410.27593 -410.27593 4.5576646e-08 2.4676117e-08 9.1989953e-08 2.0063869e-08 -410.27593 0 1371012 -410.27593 -410.27593 1.4751789e-08 1.8880166e-08 1.7795402e-08 7.5797998e-09 -410.27593 0 Loop time of 0.844056 on 1 procs for 807 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.273292557 -410.275927782 -410.275927782 Force two-norm initial, final = 0.670686 2.95577e-11 Force max component initial, final = 0.626978 1.61604e-11 Final line search alpha, max atom move = 1 1.61604e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70383 | 0.70383 | 0.70383 | 0.0 | 83.39 Neigh | 0.040224 | 0.040224 | 0.040224 | 0.0 | 4.77 Comm | 0.025281 | 0.025281 | 0.025281 | 0.0 | 3.00 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00078583 | 0.00078583 | 0.00078583 | 0.0 | 0.09 Other | | 0.07379 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1371012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371012 -410.19567 -410.19567 240.87186 -192.08995 34.332464 880.37307 -410.19567 0 1371100 -410.19928 -410.19928 -5.8569043 -8.2182611 2.1754214 -11.527873 -410.19928 0 1371200 -410.1993 -410.1993 -0.82951383 -0.78264592 -0.12204594 -1.5838496 -410.1993 0 1371300 -410.1993 -410.1993 -0.20760376 -0.03340246 0.088867827 -0.67827664 -410.1993 0 1371400 -410.1993 -410.1993 0.081733136 0.36687445 -0.092460076 -0.029214966 -410.1993 0 1371500 -410.1993 -410.1993 0.00058575441 0.00085919611 0.0032414396 -0.0023433725 -410.1993 0 1371561 -410.1993 -410.1993 0.0027500383 0.0008581377 0.0040145137 0.0033774635 -410.1993 0 Loop time of 0.565643 on 1 procs for 549 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.195667327 -410.199304422 -410.199304422 Force two-norm initial, final = 0.809313 4.61886e-06 Force max component initial, final = 0.753401 3.43608e-06 Final line search alpha, max atom move = 1 3.43608e-06 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46952 | 0.46952 | 0.46952 | 0.0 | 83.01 Neigh | 0.030365 | 0.030365 | 0.030365 | 0.0 | 5.37 Comm | 0.016904 | 0.016904 | 0.016904 | 0.0 | 2.99 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00055456 | 0.00055456 | 0.00055456 | 0.0 | 0.10 Other | | 0.0482 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 64 Dangerous builds = 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 : 1371561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371561 -410.11425 -410.11425 216.96754 -270.07295 -7.3944482 928.37001 -410.11425 0 1371600 -410.118 -410.118 -50.404495 -67.895156 -24.010347 -59.30798 -410.118 0 1371700 -410.11819 -410.11819 11.325496 7.385602 14.058969 12.531917 -410.11819 0 1371800 -410.1182 -410.1182 -0.13915459 1.0010682 0.73676128 -2.1552932 -410.1182 0 1371900 -410.1182 -410.1182 -0.081458458 0.056657988 -0.24757097 -0.053462393 -410.1182 0 1371944 -410.1182 -410.1182 -0.00088057992 0.0004600719 -0.0019009572 -0.0012008545 -410.1182 0 Loop time of 0.397883 on 1 procs for 383 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 = -410.114247836 -410.118195177 -410.118195177 Force two-norm initial, final = 0.865528 1.42578e-05 Force max component initial, final = 0.794639 3.53166e-06 Final line search alpha, max atom move = 1 3.53166e-06 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3211 | 0.3211 | 0.3211 | 0.0 | 80.70 Neigh | 0.031308 | 0.031308 | 0.031308 | 0.0 | 7.87 Comm | 0.012559 | 0.012559 | 0.012559 | 0.0 | 3.16 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 0.10 Other | | 0.03245 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1371944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371944 -410.03459 -410.03459 250.46285 -244.09915 46.046651 949.44107 -410.03459 0 1372000 -410.0385 -410.0385 -5.8787176 -6.5601163 -6.53038 -4.5456564 -410.0385 0 1372100 -410.03858 -410.03858 -5.1727851 -4.0139474 -4.3258464 -7.1785615 -410.03858 0 1372200 -410.03859 -410.03859 -1.3787962 -1.2373897 -2.4318794 -0.46711937 -410.03859 0 1372300 -410.03859 -410.03859 0.69007256 0.86581553 0.82203197 0.38237019 -410.03859 0 1372400 -410.03859 -410.03859 -0.016922656 0.021512103 -0.046191095 -0.026088976 -410.03859 0 1372488 -410.03859 -410.03859 -0.010683384 -0.0054811227 -0.014368856 -0.012200173 -410.03859 0 Loop time of 0.585161 on 1 procs for 544 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.03459003 -410.038586194 -410.038586194 Force two-norm initial, final = 0.878299 2.72545e-05 Force max component initial, final = 0.812842 1.23038e-05 Final line search alpha, max atom move = 1 1.23038e-05 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47352 | 0.47352 | 0.47352 | 0.0 | 80.92 Neigh | 0.031389 | 0.031389 | 0.031389 | 0.0 | 5.36 Comm | 0.016413 | 0.016413 | 0.016413 | 0.0 | 2.80 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.02 Modify | 0.00051284 | 0.00051284 | 0.00051284 | 0.0 | 0.09 Other | | 0.06324 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 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 : 1372488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372488 -409.96081 -409.96081 270.12473 -182.30095 74.662266 918.01288 -409.96081 0 1372500 -409.96385 -409.96385 -36.773832 -39.876731 -6.3964622 -64.048303 -409.96385 0 1372600 -409.96445 -409.96445 12.713601 33.711101 0.8665478 3.5631536 -409.96445 0 1372700 -409.96447 -409.96447 -1.6040556 -0.69634918 -2.0561711 -2.0596465 -409.96447 0 1372800 -409.96447 -409.96447 -1.6088492 -2.4790939 -0.80315335 -1.5443004 -409.96447 0 1372900 -409.96447 -409.96447 -0.58132244 0.088863148 -1.0132886 -0.81954188 -409.96447 0 1373000 -409.96447 -409.96447 -0.07851892 -0.067434992 -0.15698225 -0.011139518 -409.96447 0 1373100 -409.96447 -409.96447 -0.00094161267 -0.0012248561 -0.00080712191 -0.00079285999 -409.96447 0 1373200 -409.96447 -409.96447 -3.5578872e-05 -3.6617954e-05 -3.3251457e-05 -3.6867204e-05 -409.96447 0 1373219 -409.96447 -409.96447 1.207448e-08 4.8993149e-07 -5.5394152e-07 1.0023347e-07 -409.96447 0 Loop time of 0.766069 on 1 procs for 731 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.960812178 -409.96447033 -409.96447033 Force two-norm initial, final = 0.840324 1.64933e-08 Force max component initial, final = 0.786116 3.99846e-09 Final line search alpha, max atom move = 1 3.99846e-09 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63053 | 0.63053 | 0.63053 | 0.0 | 82.31 Neigh | 0.04644 | 0.04644 | 0.04644 | 0.0 | 6.06 Comm | 0.02301 | 0.02301 | 0.02301 | 0.0 | 3.00 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.02 Modify | 0.00071311 | 0.00071311 | 0.00071311 | 0.0 | 0.09 Other | | 0.0652 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1373219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373219 -409.89694 -409.89694 239.40787 -169.15953 68.578144 818.805 -409.89694 0 1373300 -409.89979 -409.89979 -10.755341 6.895024 -23.748372 -15.412676 -409.89979 0 1373400 -409.89981 -409.89981 -0.079175482 1.0927422 0.26551241 -1.595781 -409.89981 0 1373500 -409.89981 -409.89981 1.3558341 0.24485836 1.5983194 2.2243245 -409.89981 0 1373600 -409.89981 -409.89981 -0.0063694338 -0.0062413223 -0.043435025 0.030568046 -409.89981 0 1373700 -409.89981 -409.89981 0.0031216616 0.00092824659 -0.0015363136 0.0099730518 -409.89981 0 1373800 -409.89981 -409.89981 -0.0075971702 -0.0037326354 -0.010471883 -0.0085869923 -409.89981 0 1373900 -409.89981 -409.89981 0.00020248756 8.9673921e-05 0.00057966166 -6.187289e-05 -409.89981 0 1373903 -409.89981 -409.89981 0.00015858021 0.00017739313 0.00021720911 8.1138383e-05 -409.89981 0 Loop time of 0.740368 on 1 procs for 684 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.896940772 -409.899807618 -409.899807618 Force two-norm initial, final = 0.750197 3.71908e-07 Force max component initial, final = 0.701336 1.86083e-07 Final line search alpha, max atom move = 1 1.86083e-07 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62019 | 0.62019 | 0.62019 | 0.0 | 83.77 Neigh | 0.03182 | 0.03182 | 0.03182 | 0.0 | 4.30 Comm | 0.021717 | 0.021717 | 0.021717 | 0.0 | 2.93 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.02 Modify | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 0.09 Other | | 0.06579 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 70 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1373903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373903 -409.84388 -409.84388 224.60349 -168.95621 70.367474 772.3992 -409.84388 0 1374000 -409.84613 -409.84613 1.9806916 16.889939 -28.96264 18.014776 -409.84613 0 1374100 -409.84615 -409.84615 0.20304692 1.8527772 -0.046651494 -1.1969849 -409.84615 0 1374200 -409.84615 -409.84615 1.0505027 0.91131212 0.57238035 1.6678157 -409.84615 0 1374300 -409.84615 -409.84615 0.62934252 0.84226412 0.34620206 0.69956137 -409.84615 0 1374400 -409.84615 -409.84615 0.0010265499 -0.0006127982 0.0024503665 0.0012420813 -409.84615 0 1374500 -409.84615 -409.84615 1.3992607e-05 2.4574211e-05 1.2827506e-05 4.5761027e-06 -409.84615 0 1374514 -409.84615 -409.84615 -5.190233e-07 -1.5063797e-06 7.3324607e-07 -7.8393625e-07 -409.84615 0 Loop time of 0.672391 on 1 procs for 611 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.843876101 -409.846145939 -409.846145939 Force two-norm initial, final = 0.704411 5.01439e-09 Force max component initial, final = 0.661741 1.29105e-09 Final line search alpha, max atom move = 1 1.29105e-09 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54271 | 0.54271 | 0.54271 | 0.0 | 80.71 Neigh | 0.042852 | 0.042852 | 0.042852 | 0.0 | 6.37 Comm | 0.019315 | 0.019315 | 0.019315 | 0.0 | 2.87 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.02 Modify | 0.00058055 | 0.00058055 | 0.00058055 | 0.0 | 0.09 Other | | 0.06682 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1374514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374514 -409.80321 -409.80321 172.76822 -126.29835 53.927835 590.67518 -409.80321 0 1374600 -409.80457 -409.80457 -22.746946 -11.082616 -25.887735 -31.270487 -409.80457 0 1374700 -409.80458 -409.80458 -0.15110846 -0.84960612 -1.5454016 1.9416823 -409.80458 0 1374800 -409.80458 -409.80458 -0.34377512 -0.54648226 -0.08304158 -0.40180153 -409.80458 0 1374900 -409.80458 -409.80458 0.19864764 0.32589017 0.30910359 -0.039050833 -409.80458 0 1375000 -409.80458 -409.80458 0.0020724986 -0.010954973 0.0049743041 0.012198165 -409.80458 0 1375100 -409.80458 -409.80458 0.0027976477 0.0092829356 -0.0048223554 0.0039323629 -409.80458 0 1375200 -409.80458 -409.80458 0.0015251451 0.0027224321 0.00099892176 0.00085408151 -409.80458 0 1375299 -409.80458 -409.80458 -5.7579113e-07 -4.4278364e-07 -5.2463994e-07 -7.5994981e-07 -409.80458 0 Loop time of 0.788043 on 1 procs for 785 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.803213529 -409.804581357 -409.804581357 Force two-norm initial, final = 0.538871 8.85182e-10 Force max component initial, final = 0.506167 6.51174e-10 Final line search alpha, max atom move = 1 6.51174e-10 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66985 | 0.66985 | 0.66985 | 0.0 | 85.00 Neigh | 0.025754 | 0.025754 | 0.025754 | 0.0 | 3.27 Comm | 0.022824 | 0.022824 | 0.022824 | 0.0 | 2.90 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.0007484 | 0.0007484 | 0.0007484 | 0.0 | 0.09 Other | | 0.06873 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1375299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375299 -409.77451 -409.77451 99.769808 -88.573211 25.615123 362.26751 -409.77451 0 1375300 -409.77454 -409.77454 -121.29259 -161.90079 -120.64439 -81.332581 -409.77454 0 1375400 -409.77509 -409.77509 -4.6529788 5.1420999 -10.64866 -8.4523763 -409.77509 0 1375500 -409.77509 -409.77509 0.58961985 0.79018612 -0.056869254 1.0355427 -409.77509 0 1375600 -409.77509 -409.77509 0.54083372 0.25191475 0.43172639 0.93886003 -409.77509 0 1375700 -409.77509 -409.77509 0.025806329 -0.068893561 0.36865408 -0.22234153 -409.77509 0 1375800 -409.77509 -409.77509 -0.00040962792 -0.0044736319 0.0021769983 0.0010677499 -409.77509 0 1375900 -409.77509 -409.77509 -3.7112237e-05 -0.00016979054 -8.3249082e-05 0.00014170291 -409.77509 0 1376000 -409.77509 -409.77509 -1.7648554e-06 -2.8362166e-06 -5.7496669e-06 3.2913173e-06 -409.77509 0 1376100 -409.77509 -409.77509 2.2153685e-08 6.7249092e-08 -7.5425109e-08 7.463707e-08 -409.77509 0 1376200 -409.77509 -409.77509 -3.0015987e-09 -2.4629621e-12 -4.0740227e-09 -4.9283103e-09 -409.77509 0 1376300 -409.77509 -409.77509 1.874779e-10 -2.8341206e-09 -2.7565666e-09 6.1531209e-09 -409.77509 0 1376358 -409.77509 -409.77509 -4.366931e-10 -2.3878246e-09 5.1919727e-10 5.58548e-10 -409.77509 0 Loop time of 1.0381 on 1 procs for 1059 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.774510263 -409.775094659 -409.775094659 Force two-norm initial, final = 0.334195 2.37569e-12 Force max component initial, final = 0.31049 2.04688e-12 Final line search alpha, max atom move = 1 2.04688e-12 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90071 | 0.90071 | 0.90071 | 0.0 | 86.77 Neigh | 0.01816 | 0.01816 | 0.01816 | 0.0 | 1.75 Comm | 0.028432 | 0.028432 | 0.028432 | 0.0 | 2.74 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.02 Modify | 0.00098872 | 0.00098872 | 0.00098872 | 0.0 | 0.10 Other | | 0.08959 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 1376358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376358 -409.75827 -409.75827 77.77973 3.6948225 14.939498 214.70487 -409.75827 0 1376400 -409.75848 -409.75848 16.060827 -2.1305809 41.922518 8.3905446 -409.75848 0 1376500 -409.75849 -409.75849 0.10116542 0.064863608 0.040743504 0.19788916 -409.75849 0 1376600 -409.75849 -409.75849 -0.033431467 -0.026381546 -0.033112743 -0.040800111 -409.75849 0 1376700 -409.75849 -409.75849 -0.0026770769 -0.0018709038 -0.0023036855 -0.0038566414 -409.75849 0 1376764 -409.75849 -409.75849 4.9111501e-05 6.3837383e-05 4.840611e-05 3.5091011e-05 -409.75849 0 Loop time of 0.382401 on 1 procs for 406 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.758273795 -409.758486141 -409.758486141 Force two-norm initial, final = 0.193076 4.56698e-07 Force max component initial, final = 0.184037 1.06776e-07 Final line search alpha, max atom move = 1 1.06776e-07 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32513 | 0.32513 | 0.32513 | 0.0 | 85.02 Neigh | 0.013693 | 0.013693 | 0.013693 | 0.0 | 3.58 Comm | 0.011056 | 0.011056 | 0.011056 | 0.0 | 2.89 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.00036907 | 0.00036907 | 0.00036907 | 0.0 | 0.10 Other | | 0.03209 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1376764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376764 -409.75561 -409.75561 30.80286 41.649204 1.8658591 48.893518 -409.75561 0 1376800 -409.75564 -409.75564 4.6782983 6.0851753 -4.4796774 12.429397 -409.75564 0 1376900 -409.75564 -409.75564 -1.2295934 -2.7890524 0.43874122 -1.3384691 -409.75564 0 1377000 -409.75564 -409.75564 -0.020805882 -0.0010739575 -0.057470278 -0.0038734096 -409.75564 0 1377100 -409.75564 -409.75564 -0.00011396773 -4.6835738e-05 5.1276729e-05 -0.00034634419 -409.75564 0 1377127 -409.75564 -409.75564 -1.4685851e-05 -7.7243117e-05 0.00019064428 -0.00015745872 -409.75564 0 Loop time of 0.340597 on 1 procs for 363 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.755610965 -409.755638669 -409.755638669 Force two-norm initial, final = 0.0587672 2.60514e-07 Force max component initial, final = 0.041913 1.63432e-07 Final line search alpha, max atom move = 1 1.63432e-07 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29764 | 0.29764 | 0.29764 | 0.0 | 87.39 Neigh | 0.0031059 | 0.0031059 | 0.0031059 | 0.0 | 0.91 Comm | 0.0093501 | 0.0093501 | 0.0093501 | 0.0 | 2.75 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.03 Modify | 0.00033641 | 0.00033641 | 0.00033641 | 0.0 | 0.10 Other | | 0.03008 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1377127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377127 -409.76575 -409.76575 -70.01875 -50.760842 -12.361068 -146.93434 -409.76575 0 1377200 -409.76585 -409.76585 -0.78640148 1.8182156 -2.7726939 -1.4047262 -409.76585 0 1377300 -409.76586 -409.76586 0.82232312 0.31276006 1.678715 0.47549433 -409.76586 0 1377400 -409.76586 -409.76586 0.018417752 0.039652744 0.0077652827 0.0078352293 -409.76586 0 1377500 -409.76586 -409.76586 0.0088463989 0.009544275 0.0020095444 0.014985377 -409.76586 0 Loop time of 0.362309 on 1 procs for 373 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.765748891 -409.765855905 -409.765855905 Force two-norm initial, final = 0.139405 1.55625e-05 Force max component initial, final = 0.12596 1.28461e-05 Final line search alpha, max atom move = 1 1.28461e-05 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31235 | 0.31235 | 0.31235 | 0.0 | 86.21 Neigh | 0.0076513 | 0.0076513 | 0.0076513 | 0.0 | 2.11 Comm | 0.010405 | 0.010405 | 0.010405 | 0.0 | 2.87 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.01 Modify | 0.00034165 | 0.00034165 | 0.00034165 | 0.0 | 0.09 Other | | 0.03151 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1377500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377500 -409.78937 -409.78937 -84.962811 56.543196 -23.680056 -287.75157 -409.78937 0 1377600 -409.78975 -409.78975 -1.9968799 -2.091011 -1.6507667 -2.2488621 -409.78975 0 1377700 -409.78975 -409.78975 0.58176801 1.0220166 0.4421983 0.28108911 -409.78975 0 1377800 -409.78975 -409.78975 0.25871681 0.38786095 -0.023071859 0.41136135 -409.78975 0 1377900 -409.78975 -409.78975 -0.19891059 0.093745414 -0.33566117 -0.35481601 -409.78975 0 1378000 -409.78975 -409.78975 -0.00019029535 0.00020461448 0.00032315848 -0.001098659 -409.78975 0 1378037 -409.78975 -409.78975 -0.00074441616 -0.00049326672 -0.0001013347 -0.0016386471 -409.78975 0 Loop time of 0.505669 on 1 procs for 537 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.789367178 -409.789748061 -409.789748061 Force two-norm initial, final = 0.263042 1.47356e-06 Force max component initial, final = 0.246659 1.40468e-06 Final line search alpha, max atom move = 1 1.40468e-06 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43082 | 0.43082 | 0.43082 | 0.0 | 85.20 Neigh | 0.01756 | 0.01756 | 0.01756 | 0.0 | 3.47 Comm | 0.014397 | 0.014397 | 0.014397 | 0.0 | 2.85 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00045729 | 0.00045729 | 0.00045729 | 0.0 | 0.09 Other | | 0.04236 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 38 Dangerous builds = 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 : 1378037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378037 -409.82503 -409.82503 -117.75918 111.04838 -33.953492 -430.37243 -409.82503 0 1378100 -409.82587 -409.82587 -18.889132 -32.354398 -5.3637276 -18.94927 -409.82587 0 1378200 -409.82588 -409.82588 -0.63732961 -3.2374191 1.2011213 0.12430902 -409.82588 0 1378300 -409.82588 -409.82588 -0.24163488 -0.092296812 -0.31541954 -0.31718828 -409.82588 0 1378325 -409.82588 -409.82588 -0.054218953 -0.037309209 -0.10545158 -0.019896074 -409.82588 0 Loop time of 0.299273 on 1 procs for 288 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.825025798 -409.825883822 -409.825883822 Force two-norm initial, final = 0.398102 9.96102e-05 Force max component initial, final = 0.36888 9.03751e-05 Final line search alpha, max atom move = 1 9.03751e-05 Iterations, force evaluations = 288 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.245 | 0.245 | 0.245 | 0.0 | 81.87 Neigh | 0.019268 | 0.019268 | 0.019268 | 0.0 | 6.44 Comm | 0.0091989 | 0.0091989 | 0.0091989 | 0.0 | 3.07 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.02 Modify | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.09 Other | | 0.02547 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 46 Dangerous builds = 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 : 1378325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378325 -409.87215 -409.87215 -152.25243 149.81735 -43.038697 -563.53596 -409.87215 0 1378400 -409.87362 -409.87362 7.2160128 5.1788218 8.6589421 7.8102745 -409.87362 0 1378500 -409.87364 -409.87364 0.15190978 -2.5914453 2.4740222 0.57315251 -409.87364 0 1378600 -409.87364 -409.87364 0.053130639 0.50853775 -0.65393446 0.30478863 -409.87364 0 1378700 -409.87364 -409.87364 0.002887963 -0.016275261 0.011222645 0.013716506 -409.87364 0 1378800 -409.87364 -409.87364 1.1612257e-05 -1.2183516e-05 2.5372158e-05 2.1648128e-05 -409.87364 0 1378900 -409.87364 -409.87364 3.807136e-08 8.6742235e-08 -3.7378165e-07 4.0125349e-07 -409.87364 0 1379000 -409.87364 -409.87364 -1.749153e-09 1.7470151e-10 -5.0883379e-09 -3.3382253e-10 -409.87364 0 1379052 -409.87364 -409.87364 -7.5058566e-09 -8.2099021e-09 -9.7369521e-09 -4.5707158e-09 -409.87364 0 Loop time of 0.698254 on 1 procs for 727 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.872147006 -409.87364162 -409.87364162 Force two-norm initial, final = 0.522131 1.167e-11 Force max component initial, final = 0.482956 8.34356e-12 Final line search alpha, max atom move = 1 8.34356e-12 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60231 | 0.60231 | 0.60231 | 0.0 | 86.26 Neigh | 0.013906 | 0.013906 | 0.013906 | 0.0 | 1.99 Comm | 0.019662 | 0.019662 | 0.019662 | 0.0 | 2.82 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00067759 | 0.00067759 | 0.00067759 | 0.0 | 0.10 Other | | 0.06158 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 32 Dangerous builds = 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 : 1379052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379052 -409.92974 -409.92974 -183.95429 181.00124 -50.680142 -682.18397 -409.92974 0 1379100 -409.9319 -409.9319 -8.0136354 -4.8362362 -15.464598 -3.7400717 -409.9319 0 1379200 -409.93195 -409.93195 0.096565042 0.28442787 -0.7641993 0.76946655 -409.93195 0 1379300 -409.93195 -409.93195 -0.003579266 -0.0074356505 0.0043838363 -0.007685984 -409.93195 0 1379400 -409.93195 -409.93195 7.4745571e-05 0.0017059057 0.0011594774 -0.0026411464 -409.93195 0 1379500 -409.93195 -409.93195 1.1210239e-08 2.2311215e-07 -5.7227457e-07 3.8279313e-07 -409.93195 0 1379600 -409.93195 -409.93195 3.1014994e-09 5.9347559e-09 -2.7582137e-10 3.6455637e-09 -409.93195 0 1379700 -409.93195 -409.93195 9.5381609e-10 2.2370211e-09 3.2686987e-09 -2.6442716e-09 -409.93195 0 1379777 -409.93195 -409.93195 2.585446e-09 2.4913059e-09 8.6831409e-10 4.3967181e-09 -409.93195 0 Loop time of 0.695904 on 1 procs for 725 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.929742816 -409.931951224 -409.931951224 Force two-norm initial, final = 0.63212 5.63077e-12 Force max component initial, final = 0.584542 3.76784e-12 Final line search alpha, max atom move = 1 3.76784e-12 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59161 | 0.59161 | 0.59161 | 0.0 | 85.01 Neigh | 0.019803 | 0.019803 | 0.019803 | 0.0 | 2.85 Comm | 0.02003 | 0.02003 | 0.02003 | 0.0 | 2.88 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00062156 | 0.00062156 | 0.00062156 | 0.0 | 0.09 Other | | 0.06371 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 44 Dangerous builds = 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 : 1379777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379777 -409.99689 -409.99689 -255.12565 114.92656 -79.006389 -801.29711 -409.99689 0 1379800 -409.99975 -409.99975 -44.918135 10.601624 -86.009629 -59.3464 -409.99975 0 1379900 -410.00012 -410.00012 -7.0621544 -12.570034 -22.951992 14.335562 -410.00012 0 1380000 -410.00013 -410.00013 -0.90489295 0.041395636 1.2960758 -4.0521503 -410.00013 0 1380100 -410.00013 -410.00013 -0.1048669 -0.285685 0.013875095 -0.042790813 -410.00013 0 1380200 -410.00013 -410.00013 0.0014877033 -0.016916286 -0.008360313 0.029739709 -410.00013 0 1380300 -410.00013 -410.00013 5.0310561e-06 -6.9357594e-05 0.00011126396 -2.6813193e-05 -410.00013 0 1380362 -410.00013 -410.00013 -1.4892076e-08 -2.2654299e-06 -4.1193467e-06 6.3401004e-06 -410.00013 0 Loop time of 0.593047 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 = -409.996888972 -410.000129293 -410.000129293 Force two-norm initial, final = 0.728711 7.24278e-09 Force max component initial, final = 0.686474 5.43215e-09 Final line search alpha, max atom move = 1 5.43215e-09 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48996 | 0.48996 | 0.48996 | 0.0 | 82.62 Neigh | 0.033336 | 0.033336 | 0.033336 | 0.0 | 5.62 Comm | 0.018013 | 0.018013 | 0.018013 | 0.0 | 3.04 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00053883 | 0.00053883 | 0.00053883 | 0.0 | 0.09 Other | | 0.05107 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 76 Dangerous builds = 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 : 1380362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380362 -410.0734 -410.0734 -248.11684 197.79465 -60.065844 -882.07933 -410.0734 0 1380400 -410.07708 -410.07708 8.3198268 9.9557059 1.4816054 13.522169 -410.07708 0 1380500 -410.07727 -410.07727 -0.22949237 -0.60214379 -1.1057104 1.0193771 -410.07727 0 1380600 -410.07727 -410.07727 -0.18442805 1.3798138 -0.31847426 -1.6146237 -410.07727 0 1380700 -410.07727 -410.07727 0.035315219 -0.06386244 -0.12745048 0.29725858 -410.07727 0 1380800 -410.07727 -410.07727 0.00026789181 0.0013082224 -0.00069626527 0.00019171834 -410.07727 0 1380900 -410.07727 -410.07727 1.1262959e-06 1.8195544e-06 1.947647e-06 -3.8831383e-07 -410.07727 0 1381000 -410.07727 -410.07727 1.3819369e-08 -1.53921e-08 1.8017476e-07 -1.2332455e-07 -410.07727 0 1381038 -410.07727 -410.07727 -4.6509068e-09 1.9100499e-09 2.2634835e-09 -1.8126254e-08 -410.07727 0 Loop time of 0.670667 on 1 procs for 676 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.073400364 -410.077271165 -410.077271165 Force two-norm initial, final = 0.809196 3.34928e-11 Force max component initial, final = 0.75547 1.55272e-11 Final line search alpha, max atom move = 1 1.55272e-11 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56041 | 0.56041 | 0.56041 | 0.0 | 83.56 Neigh | 0.031122 | 0.031122 | 0.031122 | 0.0 | 4.64 Comm | 0.020037 | 0.020037 | 0.020037 | 0.0 | 2.99 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.0006156 | 0.0006156 | 0.0006156 | 0.0 | 0.09 Other | | 0.05836 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 69 Dangerous builds = 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 : 1381038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381038 -410.15529 -410.15529 -208.22679 247.19922 1.1025139 -872.98209 -410.15529 0 1381100 -410.159 -410.159 71.960065 101.01203 83.735411 31.13275 -410.159 0 1381200 -410.15909 -410.15909 0.80992887 0.95563343 0.74709677 0.72705642 -410.15909 0 1381300 -410.15909 -410.15909 -0.0093145791 0.0014180889 -0.065719511 0.036357685 -410.15909 0 1381400 -410.15909 -410.15909 0.0034859034 0.00057685015 0.0014501326 0.0084307274 -410.15909 0 1381500 -410.15909 -410.15909 3.5982207e-06 -0.00010159828 7.1932439e-05 4.0460502e-05 -410.15909 0 1381600 -410.15909 -410.15909 7.973407e-08 2.7685843e-08 1.236606e-07 8.7855764e-08 -410.15909 0 1381666 -410.15909 -410.15909 7.8392223e-09 -1.3343065e-08 5.9693299e-09 3.0891402e-08 -410.15909 0 Loop time of 0.658025 on 1 procs for 628 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.155291718 -410.159089219 -410.159089219 Force two-norm initial, final = 0.810635 3.04434e-11 Force max component initial, final = 0.74747 2.64556e-11 Final line search alpha, max atom move = 1 2.64556e-11 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54233 | 0.54233 | 0.54233 | 0.0 | 82.42 Neigh | 0.037207 | 0.037207 | 0.037207 | 0.0 | 5.65 Comm | 0.020127 | 0.020127 | 0.020127 | 0.0 | 3.06 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00067306 | 0.00067306 | 0.00067306 | 0.0 | 0.10 Other | | 0.05757 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 84 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1381666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381666 -410.23609 -410.23609 -225.29983 201.4227 -24.269586 -853.0526 -410.23609 0 1381700 -410.23955 -410.23955 13.743523 8.2490167 -60.305531 93.287084 -410.23955 0 1381800 -410.23977 -410.23977 -10.573368 0.6106751 1.6754925 -34.006271 -410.23977 0 1381900 -410.23977 -410.23977 1.1944445 1.2795519 1.3510003 0.95278108 -410.23977 0 1382000 -410.23977 -410.23977 0.50939291 0.44339616 0.66230649 0.42247607 -410.23977 0 1382100 -410.23977 -410.23977 -0.24456131 -0.32729936 1.3593937 -1.7657783 -410.23977 0 1382200 -410.23977 -410.23977 -0.15576408 -0.12144668 -0.15192274 -0.19392281 -410.23977 0 1382300 -410.23977 -410.23977 -0.00016452507 -0.0024124106 0.00077741135 0.0011414241 -410.23977 0 1382400 -410.23977 -410.23977 4.4487962e-09 4.130061e-06 -3.9194948e-06 -1.9721979e-07 -410.23977 0 1382500 -410.23977 -410.23977 -3.5465736e-09 -4.6183719e-10 -3.3349949e-09 -6.8428888e-09 -410.23977 0 1382502 -410.23977 -410.23977 -9.3528097e-10 -3.0057117e-09 -8.4733795e-10 1.0472067e-09 -410.23977 0 Loop time of 0.85726 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 = -410.236091985 -410.239771423 -410.239771423 Force two-norm initial, final = 0.785123 3.23921e-12 Force max component initial, final = 0.730247 2.57182e-12 Final line search alpha, max atom move = 1 2.57182e-12 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72657 | 0.72657 | 0.72657 | 0.0 | 84.75 Neigh | 0.028626 | 0.028626 | 0.028626 | 0.0 | 3.34 Comm | 0.024891 | 0.024891 | 0.024891 | 0.0 | 2.90 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.00087094 | 0.00087094 | 0.00087094 | 0.0 | 0.10 Other | | 0.07612 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 65 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1382502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382502 -410.30942 -410.30942 -195.86386 161.32333 -18.650741 -730.26418 -410.30942 0 1382600 -410.31244 -410.31244 13.544361 -15.613654 35.25625 20.990488 -410.31244 0 1382700 -410.31246 -410.31246 1.3887402 1.7741203 0.41558437 1.9765159 -410.31246 0 1382800 -410.31246 -410.31246 0.63579794 1.1303533 -0.18306723 0.96010773 -410.31246 0 1382900 -410.31246 -410.31246 -0.12383771 -0.17690515 -0.16347881 -0.031129181 -410.31246 0 1383000 -410.31246 -410.31246 3.4830068e-05 0.00018561214 -0.00033749531 0.00025637337 -410.31246 0 1383100 -410.31246 -410.31246 7.2085543e-06 3.1970581e-06 1.0320614e-05 8.1079903e-06 -410.31246 0 1383200 -410.31246 -410.31246 6.7863934e-08 4.4141066e-08 -8.8042132e-08 2.4749287e-07 -410.31246 0 1383300 -410.31246 -410.31246 1.528273e-09 6.5102367e-09 1.5158155e-09 -3.4412331e-09 -410.31246 0 1383400 -410.31246 -410.31246 5.7319806e-09 7.2144096e-09 4.8738655e-09 5.1076667e-09 -410.31246 0 1383408 -410.31246 -410.31246 5.7250764e-09 1.0090816e-08 -4.2904937e-09 1.1374907e-08 -410.31246 0 Loop time of 1.01372 on 1 procs for 906 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.309417201 -410.312458395 -410.312458395 Force two-norm initial, final = 0.673059 1.54857e-11 Force max component initial, final = 0.625003 9.73718e-12 Final line search alpha, max atom move = 1 9.73718e-12 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86785 | 0.86785 | 0.86785 | 0.0 | 85.61 Neigh | 0.02998 | 0.02998 | 0.02998 | 0.0 | 2.96 Comm | 0.027726 | 0.027726 | 0.027726 | 0.0 | 2.74 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.001004 | 0.001004 | 0.001004 | 0.0 | 0.10 Other | | 0.08698 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1383408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383408 -410.36903 -410.36903 -129.32563 123.62901 13.170333 -524.77624 -410.36903 0 1383500 -410.37073 -410.37073 4.9268785 5.7644042 3.9305471 5.085684 -410.37073 0 1383600 -410.37075 -410.37075 -0.10281782 -0.5777092 -0.074178166 0.34343392 -410.37075 0 1383700 -410.37075 -410.37075 0.31147242 0.61595673 0.032027836 0.28643269 -410.37075 0 1383800 -410.37075 -410.37075 0.24902767 0.28060669 -0.14372592 0.61020225 -410.37075 0 1383900 -410.37075 -410.37075 0.028833879 0.051178062 -0.17407171 0.20939528 -410.37075 0 1384000 -410.37076 -410.37076 0.041852158 0.062540547 0.046204173 0.016811753 -410.37076 0 1384100 -410.37076 -410.37076 -0.044950614 -0.043582891 -0.040828249 -0.050440702 -410.37076 0 1384154 -410.37076 -410.37076 -0.0045389786 -0.0057639681 -0.0032038219 -0.0046491458 -410.37076 0 Loop time of 1.29089 on 1 procs for 746 steps with 116 atoms 57.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.369033855 -410.370755002 -410.370755002 Force two-norm initial, final = 0.489734 7.76141e-06 Force max component initial, final = 0.449048 4.9308e-06 Final line search alpha, max atom move = 1 4.9308e-06 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0955 | 1.0955 | 1.0955 | 0.0 | 84.86 Neigh | 0.058911 | 0.058911 | 0.058911 | 0.0 | 4.56 Comm | 0.022435 | 0.022435 | 0.022435 | 0.0 | 1.74 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.06 Other | | 0.1132 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 1384154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384154 -410.40823 -410.40823 -67.856998 52.979484 48.604727 -305.1552 -410.40823 0 1384200 -410.40885 -410.40885 -13.356779 -12.492168 -1.9137319 -25.664436 -410.40885 0 1384300 -410.40889 -410.40889 0.62854582 6.4113521 -4.5457944 0.020079761 -410.40889 0 1384400 -410.40889 -410.40889 0.39818884 0.15703758 0.46003277 0.57749616 -410.40889 0 1384500 -410.40889 -410.40889 0.10709501 0.18985043 0.027044577 0.10439003 -410.40889 0 1384600 -410.40889 -410.40889 -0.033144398 0.18128857 -0.080111595 -0.20061017 -410.40889 0 1384700 -410.40889 -410.40889 0.00033437414 0.0048885543 -0.01235937 0.0084739383 -410.40889 0 1384800 -410.40889 -410.40889 5.0714488e-05 0.00015431147 8.128106e-05 -8.3449063e-05 -410.40889 0 1384900 -410.40889 -410.40889 -1.0071234e-08 4.2963602e-07 -4.6617497e-07 6.3252525e-09 -410.40889 0 1385000 -410.40889 -410.40889 2.2164876e-08 2.9961182e-08 -9.5709275e-09 4.6104372e-08 -410.40889 0 1385076 -410.40889 -410.40889 6.7501031e-09 6.7882382e-09 7.1622006e-09 6.2998705e-09 -410.40889 0 Loop time of 1.03453 on 1 procs for 922 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 = -410.408231252 -410.408891732 -410.408891732 Force two-norm initial, final = 0.287898 1.41917e-11 Force max component initial, final = 0.26109 6.12741e-12 Final line search alpha, max atom move = 1 6.12741e-12 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8543 | 0.8543 | 0.8543 | 0.0 | 82.58 Neigh | 0.055799 | 0.055799 | 0.055799 | 0.0 | 5.39 Comm | 0.029695 | 0.029695 | 0.029695 | 0.0 | 2.87 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.02 Modify | 0.0009563 | 0.0009563 | 0.0009563 | 0.0 | 0.09 Other | | 0.09357 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 117 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 : 1385076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385076 -410.42331 -410.42331 -80.847972 -91.830412 17.920145 -168.63365 -410.42331 0 1385100 -410.42347 -410.42347 4.7434918 21.264901 -11.233676 4.1992498 -410.42347 0 1385200 -410.42348 -410.42348 -1.6168268 -2.7711199 1.3562221 -3.4355825 -410.42348 0 1385300 -410.42348 -410.42348 -0.39790111 -1.131595 0.32008258 -0.38219094 -410.42348 0 1385400 -410.42348 -410.42348 -0.058820896 -0.082202319 -0.018585348 -0.07567502 -410.42348 0 1385500 -410.42348 -410.42348 -0.0055428463 0.052793897 -0.0214379 -0.047984536 -410.42348 0 1385600 -410.42348 -410.42348 -0.00026738023 0.0013012643 0.00014339366 -0.0022467986 -410.42348 0 1385700 -410.42348 -410.42348 -2.036419e-06 1.4536332e-05 -6.059534e-06 -1.4586055e-05 -410.42348 0 1385800 -410.42348 -410.42348 1.0324707e-08 9.6310149e-07 -4.3816939e-07 -4.9395798e-07 -410.42348 0 1385900 -410.42348 -410.42348 -5.601799e-08 -6.9155119e-08 -6.602109e-08 -3.2877762e-08 -410.42348 0 1386000 -410.42348 -410.42348 9.4572668e-10 4.8670204e-09 -1.2761109e-09 -7.5372949e-10 -410.42348 0 1386096 -410.42348 -410.42348 5.0824113e-10 -1.2827721e-09 1.0372236e-09 1.7702719e-09 -410.42348 0 Loop time of 1.01352 on 1 procs for 1020 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.423313788 -410.423478267 -410.423478267 Force two-norm initial, final = 0.172338 2.33215e-12 Force max component initial, final = 0.144273 1.51455e-12 Final line search alpha, max atom move = 1 1.51455e-12 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88679 | 0.88679 | 0.88679 | 0.0 | 87.50 Neigh | 0.0085731 | 0.0085731 | 0.0085731 | 0.0 | 0.85 Comm | 0.027388 | 0.027388 | 0.027388 | 0.0 | 2.70 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00098348 | 0.00098348 | 0.00098348 | 0.0 | 0.10 Other | | 0.08961 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 18 Dangerous builds = 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 : 1386096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386096 -410.41417 -410.41417 -26.423134 -180.58229 32.727878 68.585006 -410.41417 0 1386100 -410.41422 -410.41422 173.89492 134.90268 181.8587 204.92338 -410.41422 0 1386200 -410.41426 -410.41426 0.6197611 0.49769138 -2.5309959 3.8925878 -410.41426 0 1386300 -410.41426 -410.41426 0.19509187 -1.0522034 2.4642989 -0.82681994 -410.41426 0 1386400 -410.41426 -410.41426 0.20660895 0.94183685 0.077507284 -0.39951728 -410.41426 0 1386500 -410.41426 -410.41426 -0.14771061 -0.14520538 -0.08179678 -0.21612966 -410.41426 0 1386600 -410.41426 -410.41426 -0.00021478544 -0.016034701 0.012642266 0.002748079 -410.41426 0 1386700 -410.41426 -410.41426 8.7683338e-07 3.7652436e-06 -6.408964e-06 5.2742205e-06 -410.41426 0 1386800 -410.41426 -410.41426 -9.8578103e-08 1.6756244e-06 -1.6650245e-06 -3.0633422e-07 -410.41426 0 1386856 -410.41426 -410.41426 3.529813e-07 5.761434e-07 4.7297095e-07 9.8295388e-09 -410.41426 0 Loop time of 0.913496 on 1 procs for 760 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.41417359 -410.414257219 -410.414257219 Force two-norm initial, final = 0.17107 6.38715e-10 Force max component initial, final = 0.154485 4.9294e-10 Final line search alpha, max atom move = 1 4.9294e-10 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78422 | 0.78422 | 0.78422 | 0.0 | 85.85 Neigh | 0.0058539 | 0.0058539 | 0.0058539 | 0.0 | 0.64 Comm | 0.029146 | 0.029146 | 0.029146 | 0.0 | 3.19 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00077152 | 0.00077152 | 0.00077152 | 0.0 | 0.08 Other | | 0.09335 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1386856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386856 -410.38278 -410.38278 49.844902 -229.80026 127.03048 252.30449 -410.38278 0 1386900 -410.38326 -410.38326 -1.9914142 -2.962537 -4.0828807 1.0711751 -410.38326 0 1387000 -410.38327 -410.38327 2.0432404 3.0151149 1.2221304 1.892476 -410.38327 0 1387100 -410.38327 -410.38327 -0.54052949 0.59373663 -1.2123095 -1.0030156 -410.38327 0 1387200 -410.38327 -410.38327 -0.051644885 0.51436806 0.011391961 -0.68069468 -410.38327 0 1387271 -410.38327 -410.38327 0.001795252 0.002357198 -0.0023107482 0.0053393061 -410.38327 0 Loop time of 0.390007 on 1 procs for 415 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.382778669 -410.383273716 -410.383273716 Force two-norm initial, final = 0.324883 1.1914e-05 Force max component initial, final = 0.21584 4.56723e-06 Final line search alpha, max atom move = 1 4.56723e-06 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3302 | 0.3302 | 0.3302 | 0.0 | 84.67 Neigh | 0.017084 | 0.017084 | 0.017084 | 0.0 | 4.38 Comm | 0.011086 | 0.011086 | 0.011086 | 0.0 | 2.84 Output | 6.7472e-05 | 6.7472e-05 | 6.7472e-05 | 0.0 | 0.02 Modify | 0.00032067 | 0.00032067 | 0.00032067 | 0.0 | 0.08 Other | | 0.03124 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1387271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387271 -410.33443 -410.33443 95.816817 -278.748 138.16402 428.03443 -410.33443 0 1387300 -410.33561 -410.33561 -41.393722 -32.941534 -51.249366 -39.990267 -410.33561 0 1387400 -410.33568 -410.33568 -0.72313692 -0.94366486 -0.52705939 -0.69868651 -410.33568 0 1387500 -410.33568 -410.33568 0.12412959 -0.31196604 0.84717124 -0.16281642 -410.33568 0 1387600 -410.33568 -410.33568 -0.058775931 0.047917227 -0.20917102 -0.015073999 -410.33568 0 1387700 -410.33568 -410.33568 -0.035846357 -0.018264327 -0.057762256 -0.031512487 -410.33568 0 1387800 -410.33568 -410.33568 0.00016504284 0.00014814483 0.000164854 0.00018212969 -410.33568 0 1387900 -410.33568 -410.33568 -1.4589663e-07 -3.6879772e-07 1.3039414e-06 -1.3728335e-06 -410.33568 0 1388000 -410.33568 -410.33568 -7.670089e-07 -9.1038326e-07 -1.1418452e-06 -2.4879822e-07 -410.33568 0 1388100 -410.33568 -410.33568 -2.7901926e-08 -3.901787e-08 -3.341612e-08 -1.1271787e-08 -410.33568 0 1388199 -410.33568 -410.33568 1.1696743e-08 9.2343929e-09 8.7561231e-09 1.7099714e-08 -410.33568 0 Loop time of 1.04536 on 1 procs for 928 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.33443093 -410.335680835 -410.335680835 Force two-norm initial, final = 0.47471 1.83941e-11 Force max component initial, final = 0.366187 1.4627e-11 Final line search alpha, max atom move = 1 1.4627e-11 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89324 | 0.89324 | 0.89324 | 0.0 | 85.45 Neigh | 0.023084 | 0.023084 | 0.023084 | 0.0 | 2.21 Comm | 0.025467 | 0.025467 | 0.025467 | 0.0 | 2.44 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.01 Modify | 0.00089478 | 0.00089478 | 0.00089478 | 0.0 | 0.09 Other | | 0.1025 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1388199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388199 -410.2761 -410.2761 160.3995 -293.04177 158.66651 615.57376 -410.2761 0 1388200 -410.27623 -410.27623 -238.88966 -322.48233 -186.83535 -207.3513 -410.27623 0 1388300 -410.27804 -410.27804 -5.2941606 -18.754254 7.7846901 -4.9129173 -410.27804 0 1388400 -410.27804 -410.27804 0.1699933 0.17191048 0.13193618 0.20613326 -410.27804 0 1388500 -410.27804 -410.27804 -0.00071688922 0.0045491229 0.0030184756 -0.0097182662 -410.27804 0 1388600 -410.27804 -410.27804 -2.4173527e-05 -0.0001665529 0.0001129138 -1.8881482e-05 -410.27804 0 1388652 -410.27804 -410.27804 -6.9642317e-08 -2.6627821e-07 -1.5993464e-07 2.172859e-07 -410.27804 0 Loop time of 0.595797 on 1 procs for 453 steps with 116 atoms 75.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.276096072 -410.278044131 -410.278044131 Force two-norm initial, final = 0.624783 3.49376e-10 Force max component initial, final = 0.52668 2.27918e-10 Final line search alpha, max atom move = 1 2.27918e-10 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51133 | 0.51133 | 0.51133 | 0.0 | 85.82 Neigh | 0.021331 | 0.021331 | 0.021331 | 0.0 | 3.58 Comm | 0.013382 | 0.013382 | 0.013382 | 0.0 | 2.25 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.01 Modify | 0.0004406 | 0.0004406 | 0.0004406 | 0.0 | 0.07 Other | | 0.04922 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 50 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1388652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388652 -410.32462 -410.32462 -112.14081 -12.146054 109.30416 -433.58054 -410.32462 0 1388700 -410.3257 -410.3257 -6.1160726 12.724235 -22.143814 -8.9286378 -410.3257 0 1388800 -410.32577 -410.32577 -1.7133138 -5.12384 0.36115291 -0.37725428 -410.32577 0 1388900 -410.32577 -410.32577 0.12020839 0.07671622 0.19340678 0.090502174 -410.32577 0 1389000 -410.32577 -410.32577 6.2380705e-05 -0.00031394306 0.0001298838 0.00037120137 -410.32577 0 1389100 -410.32577 -410.32577 -2.5962574e-05 -1.1134154e-05 -1.1671174e-05 -5.5082395e-05 -410.32577 0 1389190 -410.32577 -410.32577 -1.5153945e-09 1.2348869e-09 -9.5320588e-09 3.7509886e-09 -410.32577 0 Loop time of 0.83197 on 1 procs for 538 steps with 116 atoms 72.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.324615108 -410.325766858 -410.325766858 Force two-norm initial, final = 0.405085 1.28248e-11 Force max component initial, final = 0.371018 8.15479e-12 Final line search alpha, max atom move = 1 8.15479e-12 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63755 | 0.63755 | 0.63755 | 0.0 | 76.63 Neigh | 0.11262 | 0.11262 | 0.11262 | 0.0 | 13.54 Comm | 0.017786 | 0.017786 | 0.017786 | 0.0 | 2.14 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00057006 | 0.00057006 | 0.00057006 | 0.0 | 0.07 Other | | 0.06334 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 1389190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389190 -410.26671 -410.26671 172.76286 -307.06356 193.22386 632.12826 -410.26671 0 1389200 -410.26833 -410.26833 8.7615212 191.47644 -156.37884 -8.8130393 -410.26833 0 1389300 -410.26868 -410.26868 -4.0054111 9.5767543 -8.5115295 -13.081458 -410.26868 0 1389400 -410.26868 -410.26868 -0.1680984 -0.26791989 -0.43462821 0.1982529 -410.26868 0 1389422 -410.26868 -410.26868 -0.032051981 0.027541775 -0.079519417 -0.0441783 -410.26868 0 Loop time of 0.268058 on 1 procs for 232 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.266709645 -410.268681423 -410.268681423 Force two-norm initial, final = 0.648181 9.70956e-05 Force max component initial, final = 0.540852 6.80388e-05 Final line search alpha, max atom move = 1 6.80388e-05 Iterations, force evaluations = 232 464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20821 | 0.20821 | 0.20821 | 0.0 | 77.67 Neigh | 0.028625 | 0.028625 | 0.028625 | 0.0 | 10.68 Comm | 0.008755 | 0.008755 | 0.008755 | 0.0 | 3.27 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.02 Modify | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.09 Other | | 0.02217 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 60 Dangerous builds = 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 : 1389422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389422 -410.20952 -410.20952 179.93729 -284.53038 178.72411 645.61813 -410.20952 0 1389500 -410.21146 -410.21146 -2.6149593 -17.325421 8.6337448 0.84679827 -410.21146 0 1389600 -410.21149 -410.21149 -0.48188336 1.1175033 -0.53826575 -2.0248876 -410.21149 0 1389700 -410.21149 -410.21149 -0.3748214 -0.77298738 -0.29465239 -0.056824425 -410.21149 0 1389800 -410.21149 -410.21149 -0.04900381 0.11351352 -0.1751479 -0.085377054 -410.21149 0 1389900 -410.21149 -410.21149 -0.0020468436 0.010086995 -0.018976807 0.0027492813 -410.21149 0 1390000 -410.21149 -410.21149 0.00032947085 -0.0033381434 0.0015915501 0.0027350058 -410.21149 0 1390100 -410.21149 -410.21149 0.00055245062 -0.010826074 0.018099537 -0.0056161109 -410.21149 0 1390200 -410.21149 -410.21149 -4.0363976e-05 -7.3374574e-05 -1.5483886e-05 -3.2233469e-05 -410.21149 0 1390205 -410.21149 -410.21149 1.1377838e-05 5.0836834e-06 -2.8397636e-07 2.9333806e-05 -410.21149 0 Loop time of 0.886164 on 1 procs for 783 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.209520297 -410.211486859 -410.211486859 Force two-norm initial, final = 0.647503 2.68844e-08 Force max component initial, final = 0.552475 2.50983e-08 Final line search alpha, max atom move = 1 2.50983e-08 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76012 | 0.76012 | 0.76012 | 0.0 | 85.78 Neigh | 0.026834 | 0.026834 | 0.026834 | 0.0 | 3.03 Comm | 0.023988 | 0.023988 | 0.023988 | 0.0 | 2.71 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00082231 | 0.00082231 | 0.00082231 | 0.0 | 0.09 Other | | 0.07425 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1390205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390205 -410.15699 -410.15699 167.42675 -248.7338 153.13114 597.8829 -410.15699 0 1390300 -410.15865 -410.15865 0.84013291 -1.3692458 -0.022341387 3.9119859 -410.15865 0 1390400 -410.15866 -410.15866 2.6875211 2.177116 3.0146827 2.8707644 -410.15866 0 1390500 -410.15866 -410.15866 0.0010251794 -0.062154334 0.015489222 0.049740651 -410.15866 0 1390600 -410.15866 -410.15866 -4.7631585e-05 4.2244552e-05 -6.4648341e-05 -0.00012049097 -410.15866 0 1390615 -410.15866 -410.15866 3.3812294e-05 9.696912e-05 -0.00010117101 0.00010563877 -410.15866 0 Loop time of 0.572659 on 1 procs for 410 steps with 116 atoms 74.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.156986301 -410.158657409 -410.158657409 Force two-norm initial, final = 0.592246 1.61636e-06 Force max component initial, final = 0.511705 4.32166e-07 Final line search alpha, max atom move = 1 4.32166e-07 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46332 | 0.46332 | 0.46332 | 0.0 | 80.91 Neigh | 0.046781 | 0.046781 | 0.046781 | 0.0 | 8.17 Comm | 0.012701 | 0.012701 | 0.012701 | 0.0 | 2.22 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00041437 | 0.00041437 | 0.00041437 | 0.0 | 0.07 Other | | 0.04934 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 51 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 : 1390615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390615 -410.1133 -410.1133 180.2738 -129.72246 138.25947 532.28438 -410.1133 0 1390700 -410.11458 -410.11458 17.06743 19.907479 24.561775 6.7330374 -410.11458 0 1390800 -410.11459 -410.11459 0.98018001 -1.2687033 2.3313083 1.877935 -410.11459 0 1390900 -410.11459 -410.11459 0.13607493 0.033275005 0.19722092 0.17772886 -410.11459 0 1391000 -410.11459 -410.11459 -0.19910747 -0.24818321 -0.15017828 -0.19896092 -410.11459 0 1391100 -410.11459 -410.11459 0.0040006983 0.0047818449 0.0038542476 0.0033660024 -410.11459 0 1391200 -410.11459 -410.11459 8.682006e-06 9.9358445e-06 1.2473098e-05 3.6370755e-06 -410.11459 0 1391299 -410.11459 -410.11459 -7.390109e-07 -1.0614608e-06 -6.6016437e-07 -4.9540752e-07 -410.11459 0 Loop time of 0.75086 on 1 procs for 684 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.113295391 -410.114590345 -410.114590345 Force two-norm initial, final = 0.504511 1.19127e-09 Force max component initial, final = 0.455632 9.08849e-10 Final line search alpha, max atom move = 1 9.08849e-10 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63969 | 0.63969 | 0.63969 | 0.0 | 85.19 Neigh | 0.020143 | 0.020143 | 0.020143 | 0.0 | 2.68 Comm | 0.018893 | 0.018893 | 0.018893 | 0.0 | 2.52 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00064921 | 0.00064921 | 0.00064921 | 0.0 | 0.09 Other | | 0.07137 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1391299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391299 -410.07997 -410.07997 109.07669 -154.90386 91.286199 390.84772 -410.07997 0 1391300 -410.08002 -410.08002 -143.29326 -201.80036 -119.67355 -108.40586 -410.08002 0 1391400 -410.08067 -410.08067 -0.92167735 1.1367986 -1.7272659 -2.1745647 -410.08067 0 1391500 -410.08067 -410.08067 -0.36207118 -0.11383657 -0.61263735 -0.35973962 -410.08067 0 1391600 -410.08067 -410.08067 -0.0015666495 0.0099357723 -0.005926762 -0.0087089589 -410.08067 0 1391700 -410.08067 -410.08067 2.4751981e-05 5.4540099e-05 9.5163083e-06 1.0199537e-05 -410.08067 0 1391800 -410.08067 -410.08067 -1.0112656e-08 -3.8510311e-08 -1.8868146e-09 1.0059157e-08 -410.08067 0 1391838 -410.08067 -410.08067 -3.964533e-08 -9.5498318e-08 6.9835762e-08 -9.3273434e-08 -410.08067 0 Loop time of 0.578013 on 1 procs for 539 steps with 116 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.07997216 -410.080672804 -410.080672804 Force two-norm initial, final = 0.382768 1.29707e-10 Force max component initial, final = 0.334615 8.17762e-11 Final line search alpha, max atom move = 1 8.17762e-11 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5014 | 0.5014 | 0.5014 | 0.0 | 86.75 Neigh | 0.013535 | 0.013535 | 0.013535 | 0.0 | 2.34 Comm | 0.015203 | 0.015203 | 0.015203 | 0.0 | 2.63 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00052238 | 0.00052238 | 0.00052238 | 0.0 | 0.09 Other | | 0.04725 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1391838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391838 -410.0574 -410.0574 76.111821 -89.171593 58.04794 259.45912 -410.0574 0 1391900 -410.0577 -410.0577 -13.504483 -3.7243058 -18.329196 -18.459948 -410.0577 0 1392000 -410.05771 -410.05771 -0.36100825 -0.46694688 -0.34771663 -0.26836124 -410.05771 0 1392100 -410.05771 -410.05771 -0.43642612 -0.92121384 -0.29681268 -0.091251833 -410.05771 0 1392200 -410.05771 -410.05771 -0.010781039 -0.021548395 -0.049277352 0.038482628 -410.05771 0 1392300 -410.05771 -410.05771 -0.0047767246 -0.0093062857 -0.0099629573 0.0049390692 -410.05771 0 1392400 -410.05771 -410.05771 -0.0073510418 -0.0044810767 -0.0062946789 -0.01127737 -410.05771 0 1392500 -410.05771 -410.05771 -0.0005168065 -0.0025765659 5.4043648e-05 0.0009721027 -410.05771 0 1392598 -410.05771 -410.05771 5.7105177e-06 -9.8211466e-05 0.00013309717 -1.7754155e-05 -410.05771 0 Loop time of 0.915115 on 1 procs for 760 steps with 116 atoms 78.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.057395566 -410.057707823 -410.057707823 Force two-norm initial, final = 0.249745 1.77854e-07 Force max component initial, final = 0.222152 1.13966e-07 Final line search alpha, max atom move = 1 1.13966e-07 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80243 | 0.80243 | 0.80243 | 0.0 | 87.69 Neigh | 0.016428 | 0.016428 | 0.016428 | 0.0 | 1.80 Comm | 0.020215 | 0.020215 | 0.020215 | 0.0 | 2.21 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00072956 | 0.00072956 | 0.00072956 | 0.0 | 0.08 Other | | 0.07517 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 38 Dangerous builds = 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 : 1392598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392598 -410.04752 -410.04752 71.612589 47.97651 27.906004 138.95525 -410.04752 0 1392600 -410.04753 -410.04753 -3.4802473 9.8793332 12.702286 -33.022361 -410.04753 0 1392700 -410.04762 -410.04762 0.81841513 2.7334257 1.086306 -1.3644863 -410.04762 0 1392800 -410.04762 -410.04762 1.057138 1.4687749 0.55554399 1.1470952 -410.04762 0 1392900 -410.04762 -410.04762 0.31160826 0.58567632 0.11341825 0.23573019 -410.04762 0 1393000 -410.04762 -410.04762 -0.31749602 0.099106895 -0.96780356 -0.083791386 -410.04762 0 1393100 -410.04762 -410.04762 -0.21768229 -0.26552292 -0.33691562 -0.050608326 -410.04762 0 1393200 -410.04762 -410.04762 -0.15593122 0.037650834 -0.067084536 -0.43835995 -410.04762 0 1393300 -410.04762 -410.04762 -0.025096882 -0.032851507 -0.019863691 -0.022575449 -410.04762 0 1393400 -410.04762 -410.04762 0.0014099469 0.002065942 0.0006893216 0.001474577 -410.04762 0 1393500 -410.04762 -410.04762 -1.5450471e-07 -5.2884111e-08 -8.0805505e-07 3.9742503e-07 -410.04762 0 1393600 -410.04762 -410.04762 1.6068237e-09 -4.4681495e-08 3.947647e-08 1.0025496e-08 -410.04762 0 1393700 -410.04762 -410.04762 -2.6534823e-08 -2.3248867e-08 -4.2012323e-09 -5.2154371e-08 -410.04762 0 1393753 -410.04762 -410.04762 -2.9199846e-09 -3.8075404e-09 -5.7020509e-10 -4.3822083e-09 -410.04762 0 Loop time of 1.28009 on 1 procs for 1155 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.047524938 -410.04761967 -410.04761967 Force two-norm initial, final = 0.133571 5.35055e-12 Force max component initial, final = 0.118984 3.75243e-12 Final line search alpha, max atom move = 1 3.75243e-12 Iterations, force evaluations = 1155 2310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1177 | 1.1177 | 1.1177 | 0.0 | 87.31 Neigh | 0.0098488 | 0.0098488 | 0.0098488 | 0.0 | 0.77 Comm | 0.041438 | 0.041438 | 0.041438 | 0.0 | 3.24 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.02 Modify | 0.0010839 | 0.0010839 | 0.0010839 | 0.0 | 0.08 Other | | 0.1098 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 24 Dangerous builds = 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 : 1393753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393753 -410.04996 -410.04996 -28.96706 -36.428709 -9.015029 -41.457442 -410.04996 0 1393800 -410.04998 -410.04998 -0.013050194 -0.51979819 -0.32703355 0.80768116 -410.04998 0 1393900 -410.04998 -410.04998 1.1942311 -0.070655571 2.4144803 1.2388687 -410.04998 0 1394000 -410.04998 -410.04998 0.21290299 0.39075862 0.057367262 0.1905831 -410.04998 0 1394100 -410.04998 -410.04998 0.44158502 0.29341652 0.54935821 0.48198032 -410.04998 0 1394200 -410.04998 -410.04998 0.092508321 0.062758785 0.11871865 0.096047525 -410.04998 0 1394300 -410.04998 -410.04998 -0.001715748 -0.00059789672 -0.0012967914 -0.0032525559 -410.04998 0 1394400 -410.04998 -410.04998 0.00070449721 0.00080487042 0.00064768545 0.00066093577 -410.04998 0 1394500 -410.04998 -410.04998 7.1494329e-08 4.0472327e-06 9.3108871e-06 -1.3143637e-05 -410.04998 0 1394600 -410.04998 -410.04998 -4.705382e-09 -8.1527631e-09 -8.2652952e-09 2.3019122e-09 -410.04998 0 1394676 -410.04998 -410.04998 5.1786245e-10 9.9199425e-10 1.5273733e-09 -9.6578017e-10 -410.04998 0 Loop time of 1.06236 on 1 procs for 923 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.049955644 -410.049979877 -410.049979877 Force two-norm initial, final = 0.0517853 2.2461e-12 Force max component initial, final = 0.0355012 1.30789e-12 Final line search alpha, max atom move = 1 1.30789e-12 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93298 | 0.93298 | 0.93298 | 0.0 | 87.82 Neigh | 0.0046389 | 0.0046389 | 0.0046389 | 0.0 | 0.44 Comm | 0.035172 | 0.035172 | 0.035172 | 0.0 | 3.31 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00087786 | 0.00087786 | 0.00087786 | 0.0 | 0.08 Other | | 0.08853 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1394676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394676 -410.06528 -410.06528 -34.481105 35.514196 -31.069891 -107.88762 -410.06528 0 1394700 -410.06539 -410.06539 -1.3737874 -3.5899132 8.8770569 -9.4085058 -410.06539 0 1394800 -410.06539 -410.06539 -1.4507203 -2.2198509 -1.4070378 -0.72527227 -410.06539 0 1394900 -410.06539 -410.06539 -1.2745464 -0.94128282 -1.4721061 -1.4102504 -410.06539 0 1395000 -410.06539 -410.06539 -0.99655974 -0.77639395 -1.51518 -0.69810523 -410.06539 0 1395100 -410.06539 -410.06539 0.0084623019 0.0082793037 0.043623244 -0.026515642 -410.06539 0 1395200 -410.06539 -410.06539 0.10399953 0.077310918 0.032109603 0.20257806 -410.06539 0 1395300 -410.06539 -410.06539 0.002897263 0.0018275069 0.0095708126 -0.0027065306 -410.06539 0 1395400 -410.06539 -410.06539 -0.0055984955 0.0016239781 -0.0084409277 -0.009978537 -410.06539 0 1395500 -410.06539 -410.06539 -8.2246368e-05 -2.0229027e-05 -0.00014856976 -7.7940315e-05 -410.06539 0 1395600 -410.06539 -410.06539 -8.3473585e-08 -2.0140428e-07 -5.3535097e-08 4.518622e-09 -410.06539 0 1395700 -410.06539 -410.06539 -3.847062e-09 -7.8066755e-09 -1.7932687e-08 1.4198177e-08 -410.06539 0 1395800 -410.06539 -410.06539 -1.3920248e-08 -2.0899184e-08 -2.3738386e-08 2.8768268e-09 -410.06539 0 Loop time of 1.09987 on 1 procs for 1124 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 = -410.065276567 -410.065394967 -410.065394967 Force two-norm initial, final = 0.11108 2.76358e-11 Force max component initial, final = 0.092385 2.03268e-11 Final line search alpha, max atom move = 1 2.03268e-11 Iterations, force evaluations = 1124 2248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95846 | 0.95846 | 0.95846 | 0.0 | 87.14 Neigh | 0.006155 | 0.006155 | 0.006155 | 0.0 | 0.56 Comm | 0.036546 | 0.036546 | 0.036546 | 0.0 | 3.32 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.02 Modify | 0.0010185 | 0.0010185 | 0.0010185 | 0.0 | 0.09 Other | | 0.0975 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19474 ave 19474 max 19474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19474 Ave neighs/atom = 167.879 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 : 1395800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395800 -410.09252 -410.09252 -49.520135 137.58375 -59.417553 -226.7266 -410.09252 0 1395900 -410.0929 -410.0929 1.2357672 0.81682624 0.91686704 1.9736084 -410.0929 0 1396000 -410.0929 -410.0929 -0.0061514605 0.44429878 0.33635585 -0.79910902 -410.0929 0 1396100 -410.0929 -410.0929 -0.92796342 -0.5647643 -0.97975828 -1.2393677 -410.0929 0 1396200 -410.0929 -410.0929 0.032294829 -0.048112887 -0.047649579 0.19264695 -410.0929 0 1396285 -410.0929 -410.0929 -0.010210444 -0.010294769 -0.0098836761 -0.010452887 -410.0929 0 Loop time of 0.61402 on 1 procs for 485 steps with 116 atoms 74.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.092518913 -410.092901277 -410.092901277 Force two-norm initial, final = 0.245821 1.60726e-05 Force max component initial, final = 0.19414 8.95103e-06 Final line search alpha, max atom move = 1 8.95103e-06 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5306 | 0.5306 | 0.5306 | 0.0 | 86.41 Neigh | 0.010378 | 0.010378 | 0.010378 | 0.0 | 1.69 Comm | 0.02344 | 0.02344 | 0.02344 | 0.0 | 3.82 Output | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.01 Modify | 0.00045609 | 0.00045609 | 0.00045609 | 0.0 | 0.07 Other | | 0.04908 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 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 : 1396285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396285 -410.13022 -410.13022 -100.37778 152.64302 -97.26059 -356.51576 -410.13022 0 1396300 -410.13092 -410.13092 -10.389559 -1.191717 -25.45332 -4.5236386 -410.13092 0 1396400 -410.13103 -410.13103 5.8331613 11.970965 0.31463137 5.2138878 -410.13103 0 1396500 -410.13103 -410.13103 -1.2821739 -6.4080765 2.2569058 0.30464896 -410.13103 0 1396600 -410.13104 -410.13104 -0.39473238 1.5173339 -3.0100526 0.30852151 -410.13104 0 1396700 -410.13104 -410.13104 0.68657121 0.10861911 1.2760082 0.6750863 -410.13104 0 1396800 -410.13104 -410.13104 -0.18373156 -0.011086891 -0.27794594 -0.26216186 -410.13104 0 1396900 -410.13104 -410.13104 -0.010624666 -0.079298012 0.089363107 -0.041939093 -410.13104 0 1397000 -410.13104 -410.13104 0.0083639008 -0.038785717 0.0598216 0.0040558193 -410.13104 0 1397091 -410.13104 -410.13104 -0.0013916628 -0.00096884268 -0.0020576073 -0.0011485384 -410.13104 0 Loop time of 0.777226 on 1 procs for 806 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 = -410.130217968 -410.131036836 -410.131036836 Force two-norm initial, final = 0.361005 2.19111e-06 Force max component initial, final = 0.305255 1.76167e-06 Final line search alpha, max atom move = 1 1.76167e-06 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66793 | 0.66793 | 0.66793 | 0.0 | 85.94 Neigh | 0.020214 | 0.020214 | 0.020214 | 0.0 | 2.60 Comm | 0.022156 | 0.022156 | 0.022156 | 0.0 | 2.85 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00071931 | 0.00071931 | 0.00071931 | 0.0 | 0.09 Other | | 0.06607 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 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 : 1397091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397091 -410.17744 -410.17744 -168.21746 173.39114 -140.6137 -537.42981 -410.17744 0 1397100 -410.17853 -410.17853 304.71349 402.45659 280.72935 230.95452 -410.17853 0 1397200 -410.17887 -410.17887 0.68550432 2.6264403 -1.9085671 1.3386397 -410.17887 0 1397300 -410.17887 -410.17887 0.0068533318 -0.040899046 -0.029994164 0.091453206 -410.17887 0 1397400 -410.17887 -410.17887 0.0061803608 0.01025471 0.0073508499 0.00093552241 -410.17887 0 1397495 -410.17887 -410.17887 1.316252e-05 5.8814874e-07 2.3943557e-05 1.4955855e-05 -410.17887 0 Loop time of 0.450696 on 1 procs for 404 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.177438106 -410.178869961 -410.178869961 Force two-norm initial, final = 0.51903 6.74567e-08 Force max component initial, final = 0.460111 2.0497e-08 Final line search alpha, max atom move = 1 2.0497e-08 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38908 | 0.38908 | 0.38908 | 0.0 | 86.33 Neigh | 0.016331 | 0.016331 | 0.016331 | 0.0 | 3.62 Comm | 0.011512 | 0.011512 | 0.011512 | 0.0 | 2.55 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.01 Modify | 0.00036645 | 0.00036645 | 0.00036645 | 0.0 | 0.08 Other | | 0.03334 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 Neighbor list builds = 39 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 : 1397495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397495 -410.23106 -410.23106 -160.15489 252.35534 -156.66247 -576.15755 -410.23106 0 1397500 -410.23219 -410.23219 14.523851 352.35145 162.13055 -470.91045 -410.23219 0 1397600 -410.23282 -410.23282 -0.43215351 6.0062407 -8.0113757 0.70867448 -410.23282 0 1397700 -410.23282 -410.23282 0.15866953 -0.66363265 1.4906843 -0.35104302 -410.23282 0 1397800 -410.23282 -410.23282 0.94125327 1.8745079 0.80351687 0.14573505 -410.23282 0 1397900 -410.23282 -410.23282 0.072245056 0.071004457 0.030832141 0.11489857 -410.23282 0 1398000 -410.23282 -410.23282 0.024975429 0.025006876 0.017010032 0.032909378 -410.23282 0 1398060 -410.23282 -410.23282 -0.00014594092 -0.00058204002 -0.00012582993 0.00027004719 -410.23282 0 Loop time of 0.594352 on 1 procs for 565 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.231061155 -410.232821207 -410.232821207 Force two-norm initial, final = 0.577201 9.45409e-07 Force max component initial, final = 0.493192 4.98039e-07 Final line search alpha, max atom move = 1 4.98039e-07 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50707 | 0.50707 | 0.50707 | 0.0 | 85.32 Neigh | 0.013864 | 0.013864 | 0.013864 | 0.0 | 2.33 Comm | 0.0144 | 0.0144 | 0.0144 | 0.0 | 2.42 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00051236 | 0.00051236 | 0.00051236 | 0.0 | 0.09 Other | | 0.0584 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1398060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398060 -410.28776 -410.28776 -196.0804 256.71809 -177.33836 -667.62095 -410.28776 0 1398100 -410.28977 -410.28977 -8.0125675 -4.5950965 -19.585922 0.14331648 -410.28977 0 1398200 -410.2899 -410.2899 1.759685 7.3970053 -5.2144478 3.0964976 -410.2899 0 1398300 -410.28991 -410.28991 -0.74342922 -0.79176307 -0.59078763 -0.84773696 -410.28991 0 1398400 -410.28991 -410.28991 -0.88611878 0.46509593 -1.5318634 -1.5915889 -410.28991 0 1398500 -410.28991 -410.28991 -0.038009656 -0.033614247 -0.18571611 0.10530139 -410.28991 0 1398600 -410.28991 -410.28991 -0.0072118279 -0.11065288 0.16613795 -0.077120555 -410.28991 0 1398700 -410.28991 -410.28991 -0.044227563 0.0066929433 -0.080861931 -0.0585137 -410.28991 0 1398800 -410.28991 -410.28991 -0.0037080247 -0.0038238272 -0.0027879019 -0.0045123452 -410.28991 0 1398900 -410.28991 -410.28991 -8.5880786e-06 -7.5733551e-06 -1.162769e-05 -6.563191e-06 -410.28991 0 1398952 -410.28991 -410.28991 -6.2554764e-08 -3.2511825e-08 -9.6226413e-08 -5.8926055e-08 -410.28991 0 Loop time of 0.865887 on 1 procs for 892 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.287763424 -410.289907522 -410.289907522 Force two-norm initial, final = 0.653521 1.1755e-10 Force max component initial, final = 0.571393 8.23494e-11 Final line search alpha, max atom move = 1 8.23494e-11 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73635 | 0.73635 | 0.73635 | 0.0 | 85.04 Neigh | 0.03076 | 0.03076 | 0.03076 | 0.0 | 3.55 Comm | 0.024574 | 0.024574 | 0.024574 | 0.0 | 2.84 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00078654 | 0.00078654 | 0.00078654 | 0.0 | 0.09 Other | | 0.07323 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 76 Dangerous builds = 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 : 1398952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398952 -410.34317 -410.34317 -192.60286 262.73276 -189.26309 -651.27826 -410.34317 0 1399000 -410.34509 -410.34509 -27.405919 -38.867537 4.8815239 -48.231742 -410.34509 0 1399100 -410.34518 -410.34518 1.3284055 1.2813461 1.6436325 1.060238 -410.34518 0 1399200 -410.34518 -410.34518 0.35886139 1.0647865 1.6199434 -1.6081457 -410.34518 0 1399300 -410.34518 -410.34518 -0.00088857015 0.00021747023 0.00096448037 -0.0038476611 -410.34518 0 1399400 -410.34518 -410.34518 9.77922e-08 -1.7322476e-06 -1.5293902e-06 3.5550144e-06 -410.34518 0 1399500 -410.34518 -410.34518 6.0707377e-08 2.0812859e-08 1.4244846e-07 1.8860811e-08 -410.34518 0 1399600 -410.34518 -410.34518 5.6852988e-09 -2.1910297e-09 1.6931491e-09 1.7553777e-08 -410.34518 0 1399606 -410.34518 -410.34518 -2.2892332e-09 -8.9125819e-10 -4.1738115e-09 -1.8026299e-09 -410.34518 0 Loop time of 0.665574 on 1 procs for 654 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 = -410.343174763 -410.345179054 -410.345179054 Force two-norm initial, final = 0.644111 4.15926e-12 Force max component initial, final = 0.557303 3.5714e-12 Final line search alpha, max atom move = 1 3.5714e-12 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55746 | 0.55746 | 0.55746 | 0.0 | 83.76 Neigh | 0.031146 | 0.031146 | 0.031146 | 0.0 | 4.68 Comm | 0.019347 | 0.019347 | 0.019347 | 0.0 | 2.91 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00063968 | 0.00063968 | 0.00063968 | 0.0 | 0.10 Other | | 0.05686 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 66 Dangerous builds = 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 : 1399606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399606 -410.39 -410.39 -136.64835 272.84838 -189.81113 -492.9823 -410.39 0 1399700 -410.39128 -410.39128 3.8746118 1.8502985 14.465046 -4.6915089 -410.39128 0 1399800 -410.3913 -410.3913 0.44704762 1.3128593 0.20145785 -0.17317428 -410.3913 0 1399900 -410.3913 -410.3913 -1.344299 -0.9318949 -1.3957515 -1.7052506 -410.3913 0 1400000 -410.3913 -410.3913 0.0060214136 0.010297 0.010283344 -0.0025161034 -410.3913 0 1400100 -410.3913 -410.3913 5.0932273e-06 0.00011406677 -7.2137942e-05 -2.664915e-05 -410.3913 0 1400200 -410.3913 -410.3913 4.5227724e-07 4.333537e-07 4.2574231e-07 4.977357e-07 -410.3913 0 1400300 -410.3913 -410.3913 2.3614648e-09 2.8029781e-09 2.6793307e-09 1.6020856e-09 -410.3913 0 1400352 -410.3913 -410.3913 2.2879758e-09 3.7640949e-09 1.9874152e-09 1.1124173e-09 -410.3913 0 Loop time of 0.78776 on 1 procs for 746 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.389996708 -410.391296172 -410.391296172 Force two-norm initial, final = 0.526715 4.4694e-12 Force max component initial, final = 0.421779 3.21916e-12 Final line search alpha, max atom move = 1 3.21916e-12 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69129 | 0.69129 | 0.69129 | 0.0 | 87.75 Neigh | 0.017167 | 0.017167 | 0.017167 | 0.0 | 2.18 Comm | 0.019419 | 0.019419 | 0.019419 | 0.0 | 2.47 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00068998 | 0.00068998 | 0.00068998 | 0.0 | 0.09 Other | | 0.05905 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 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 : 1400352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400352 -410.421 -410.421 -87.110807 240.62601 -176.66629 -325.29215 -410.421 0 1400400 -410.42157 -410.42157 14.177284 8.894435 -6.8167471 40.454165 -410.42157 0 1400500 -410.4216 -410.4216 -4.7254697 -5.0345193 -5.1849078 -3.9569818 -410.4216 0 1400600 -410.4216 -410.4216 -1.5244228 -2.3724723 -0.27148309 -1.9293129 -410.4216 0 1400700 -410.4216 -410.4216 -0.15382872 -0.6346285 -0.14932628 0.32246861 -410.4216 0 1400800 -410.4216 -410.4216 -0.17705442 -0.098170409 -0.52577913 0.092786274 -410.4216 0 1400900 -410.4216 -410.4216 -0.00015438629 0.00023578207 -0.00018708974 -0.00051185118 -410.4216 0 1400966 -410.4216 -410.4216 -1.4227483e-05 -1.7927588e-05 -2.2359106e-05 -2.3957542e-06 -410.4216 0 Loop time of 0.57658 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 = -410.420999375 -410.421600502 -410.421600502 Force two-norm initial, final = 0.388747 4.38186e-08 Force max component initial, final = 0.278277 1.9129e-08 Final line search alpha, max atom move = 1 1.9129e-08 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.485 | 0.485 | 0.485 | 0.0 | 84.12 Neigh | 0.028321 | 0.028321 | 0.028321 | 0.0 | 4.91 Comm | 0.016527 | 0.016527 | 0.016527 | 0.0 | 2.87 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00055385 | 0.00055385 | 0.00055385 | 0.0 | 0.10 Other | | 0.04609 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 68 Dangerous builds = 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 : 1400966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400966 -410.43083 -410.43083 7.8492687 210.94264 -152.35998 -35.034858 -410.43083 0 1401000 -410.43093 -410.43093 8.8330913 14.828184 10.560922 1.1101684 -410.43093 0 1401100 -410.43094 -410.43094 -0.61578171 0.55499172 -0.69877147 -1.7035654 -410.43094 0 1401200 -410.43094 -410.43094 -0.046216881 0.69220438 -0.60246513 -0.22838989 -410.43094 0 1401300 -410.43094 -410.43094 -0.13312842 0.039533392 -0.24842139 -0.19049726 -410.43094 0 1401400 -410.43094 -410.43094 0.0024204403 -0.018436026 -0.0020827654 0.027780112 -410.43094 0 1401500 -410.43094 -410.43094 9.403265e-05 -0.00027681325 7.8320258e-05 0.00048059094 -410.43094 0 1401600 -410.43094 -410.43094 1.5304373e-06 -1.1388368e-06 2.1255617e-06 3.6045871e-06 -410.43094 0 1401700 -410.43094 -410.43094 4.6202699e-10 5.1759201e-08 8.8984568e-08 -1.3935769e-07 -410.43094 0 1401800 -410.43094 -410.43094 -4.3882759e-09 -1.6983734e-08 -1.2758427e-08 1.6577333e-08 -410.43094 0 1401891 -410.43094 -410.43094 -9.552903e-10 -1.3581786e-09 -1.808186e-09 3.0049367e-10 -410.43094 0 Loop time of 0.874133 on 1 procs for 925 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 = -410.430828193 -410.430937587 -410.430937587 Force two-norm initial, final = 0.227246 2.19457e-12 Force max component initial, final = 0.180442 1.54697e-12 Final line search alpha, max atom move = 1 1.54697e-12 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76259 | 0.76259 | 0.76259 | 0.0 | 87.24 Neigh | 0.012409 | 0.012409 | 0.012409 | 0.0 | 1.42 Comm | 0.023868 | 0.023868 | 0.023868 | 0.0 | 2.73 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00079274 | 0.00079274 | 0.00079274 | 0.0 | 0.09 Other | | 0.07431 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1401891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401891 -410.4168 -410.4168 65.658636 150.51949 -112.55371 159.01012 -410.4168 0 1401900 -410.41692 -410.41692 -22.805932 -109.64892 2.7721372 38.458985 -410.41692 0 1402000 -410.41697 -410.41697 1.5158182 0.83922307 0.34244971 3.365782 -410.41697 0 1402100 -410.41697 -410.41697 -0.074474837 -0.017503945 -0.25063869 0.044718128 -410.41697 0 1402200 -410.41697 -410.41697 -0.0021454495 0.0045913813 -0.0024008671 -0.0086268628 -410.41697 0 1402224 -410.41697 -410.41697 -6.8825594e-05 -0.002976339 -2.919901e-05 0.0027990612 -410.41697 0 Loop time of 0.438909 on 1 procs for 333 steps with 116 atoms 72.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.416801288 -410.416970478 -410.416970478 Force two-norm initial, final = 0.215981 3.85795e-06 Force max component initial, final = 0.136019 2.54592e-06 Final line search alpha, max atom move = 1 2.54592e-06 Iterations, force evaluations = 333 666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37405 | 0.37405 | 0.37405 | 0.0 | 85.22 Neigh | 0.0077918 | 0.0077918 | 0.0077918 | 0.0 | 1.78 Comm | 0.017077 | 0.017077 | 0.017077 | 0.0 | 3.89 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.07 Other | | 0.0396 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 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 : 1402224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402224 -410.37952 -410.37952 86.679131 28.607652 -79.436586 310.86633 -410.37952 0 1402300 -410.38027 -410.38027 -11.970363 -1.8317411 -23.701185 -10.378162 -410.38027 0 1402400 -410.38028 -410.38028 -6.203849 -5.833989 -7.5654953 -5.2120626 -410.38028 0 1402500 -410.38028 -410.38028 -0.051467564 -0.038774974 -0.17934472 0.063717008 -410.38028 0 1402600 -410.38028 -410.38028 -0.015705209 -0.15865499 -0.23976464 0.35130401 -410.38028 0 1402700 -410.38028 -410.38028 0.007232499 0.003559274 0.01113354 0.0070046828 -410.38028 0 1402800 -410.38028 -410.38028 6.0329532e-09 7.9402181e-06 -3.3956573e-06 -4.526462e-06 -410.38028 0 1402900 -410.38028 -410.38028 -1.2567918e-06 -9.0505386e-07 -6.5854625e-07 -2.2067752e-06 -410.38028 0 1403000 -410.38028 -410.38028 7.9250028e-09 -2.9603881e-08 1.9448928e-08 3.3929961e-08 -410.38028 0 1403100 -410.38028 -410.38028 -5.5613087e-09 -1.1319354e-08 2.5105698e-09 -7.8751423e-09 -410.38028 0 1403177 -410.38028 -410.38028 -1.2620337e-09 -2.0485669e-09 -6.1709755e-10 -1.1204366e-09 -410.38028 0 Loop time of 1.12973 on 1 procs for 953 steps with 116 atoms 80.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.379519367 -410.380280884 -410.380280884 Force two-norm initial, final = 0.29867 2.36086e-12 Force max component initial, final = 0.265934 1.75265e-12 Final line search alpha, max atom move = 1 1.75265e-12 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99549 | 0.99549 | 0.99549 | 0.0 | 88.12 Neigh | 0.01185 | 0.01185 | 0.01185 | 0.0 | 1.05 Comm | 0.025 | 0.025 | 0.025 | 0.0 | 2.21 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.02 Modify | 0.00087285 | 0.00087285 | 0.00087285 | 0.0 | 0.08 Other | | 0.09634 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1403177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403177 -410.32037 -410.32037 209.73159 -55.8287 19.529157 665.49432 -410.32037 0 1403200 -410.32242 -410.32242 -4.8122179 -3.5011866 -18.85512 7.9196529 -410.32242 0 1403300 -410.3226 -410.3226 0.93543647 5.7057256 -3.7987609 0.89934475 -410.3226 0 1403400 -410.3226 -410.3226 -2.513236 -1.8704385 -1.7016461 -3.9676235 -410.3226 0 1403500 -410.3226 -410.3226 -1.1232864 -2.0371783 -0.045914943 -1.286766 -410.3226 0 1403600 -410.3226 -410.3226 0.050723978 0.019109074 0.040803844 0.092259016 -410.3226 0 1403601 -410.3226 -410.3226 -0.080961757 -0.15508302 -0.090369166 0.0025669098 -410.3226 0 Loop time of 0.42878 on 1 procs for 424 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.320373338 -410.322599091 -410.322599091 Force two-norm initial, final = 0.602174 0.000168187 Force max component initial, final = 0.569347 0.000132721 Final line search alpha, max atom move = 1 0.000132721 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35029 | 0.35029 | 0.35029 | 0.0 | 81.70 Neigh | 0.030881 | 0.030881 | 0.030881 | 0.0 | 7.20 Comm | 0.012795 | 0.012795 | 0.012795 | 0.0 | 2.98 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00039554 | 0.00039554 | 0.00039554 | 0.0 | 0.09 Other | | 0.03433 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 1403601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403601 -410.2458 -410.2458 231.56938 -131.40318 -12.717031 838.82836 -410.2458 0 1403700 -410.24914 -410.24914 7.0083478 13.866227 -1.0329808 8.1917976 -410.24914 0 1403800 -410.24917 -410.24917 -1.9857014 -0.40637241 -3.1370101 -2.4137219 -410.24917 0 1403900 -410.24917 -410.24917 -2.036033 -2.0436119 -2.7439419 -1.3205451 -410.24917 0 1404000 -410.24917 -410.24917 -0.14673047 -0.16258476 -0.16038507 -0.11722156 -410.24917 0 1404100 -410.24917 -410.24917 -0.079593354 -0.053693854 -0.10690693 -0.078179279 -410.24917 0 1404200 -410.24917 -410.24917 0.0071607477 -0.023973841 0.012790261 0.032665823 -410.24917 0 1404300 -410.24917 -410.24917 0.0081159737 0.010557948 0.014211853 -0.00042187945 -410.24917 0 1404400 -410.24917 -410.24917 -4.8800092e-07 2.2886673e-06 -1.7294774e-06 -2.0231926e-06 -410.24917 0 1404464 -410.24917 -410.24917 -4.3013858e-08 4.4365598e-09 -1.0351488e-07 -2.9963255e-08 -410.24917 0 Loop time of 0.871292 on 1 procs for 863 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 = -410.245795327 -410.24916711 -410.24916711 Force two-norm initial, final = 0.763561 9.39785e-11 Force max component initial, final = 0.717762 8.85912e-11 Final line search alpha, max atom move = 1 8.85912e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72459 | 0.72459 | 0.72459 | 0.0 | 83.16 Neigh | 0.047544 | 0.047544 | 0.047544 | 0.0 | 5.46 Comm | 0.025576 | 0.025576 | 0.025576 | 0.0 | 2.94 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00080276 | 0.00080276 | 0.00080276 | 0.0 | 0.09 Other | | 0.07261 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 112 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1404464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404464 -410.16213 -410.16213 263.54197 -182.96657 13.499164 960.09332 -410.16213 0 1404500 -410.16624 -410.16624 -35.815807 -100.73443 11.394704 -18.107695 -410.16624 0 1404600 -410.16643 -410.16643 -2.4046272 -3.6720462 0.67595042 -4.2177858 -410.16643 0 1404700 -410.16643 -410.16643 -3.0579258 -2.3797634 -3.6753165 -3.1186975 -410.16643 0 1404800 -410.16643 -410.16643 -0.031059299 -0.017593855 -0.15320431 0.077620269 -410.16643 0 1404900 -410.16643 -410.16643 0.011981647 -0.0011852333 0.0028986362 0.03423154 -410.16643 0 1404975 -410.16643 -410.16643 -0.0031800604 -0.0012141551 -0.0051359064 -0.0031901198 -410.16643 0 Loop time of 0.51013 on 1 procs for 511 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 = -410.162129163 -410.166433025 -410.166433025 Force two-norm initial, final = 0.877417 5.29514e-06 Force max component initial, final = 0.821683 4.39637e-06 Final line search alpha, max atom move = 1 4.39637e-06 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42127 | 0.42127 | 0.42127 | 0.0 | 82.58 Neigh | 0.03136 | 0.03136 | 0.03136 | 0.0 | 6.15 Comm | 0.01499 | 0.01499 | 0.01499 | 0.0 | 2.94 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.03 Modify | 0.00044346 | 0.00044346 | 0.00044346 | 0.0 | 0.09 Other | | 0.04192 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 70 Dangerous builds = 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 : 1404975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404975 -410.0762 -410.0762 267.31225 -220.81926 20.552788 1002.2032 -410.0762 0 1405000 -410.08038 -410.08038 94.661893 102.10217 -17.267663 199.15117 -410.08038 0 1405100 -410.08076 -410.08076 -2.4452198 8.8194437 -5.8519633 -10.30314 -410.08076 0 1405200 -410.08077 -410.08077 0.67124089 0.53311787 -0.24198622 1.722591 -410.08077 0 1405300 -410.08077 -410.08077 0.44619007 0.25464753 0.43462777 0.64929492 -410.08077 0 1405400 -410.08077 -410.08077 -0.0047381857 -0.013627606 -0.0071273296 0.006540379 -410.08077 0 1405460 -410.08077 -410.08077 -0.0003443053 -0.00085985315 -7.0800558e-05 -0.00010226218 -410.08077 0 Loop time of 0.499304 on 1 procs for 485 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 = -410.076203225 -410.080768699 -410.080768699 Force two-norm initial, final = 0.91994 7.56857e-07 Force max component initial, final = 0.857919 7.36422e-07 Final line search alpha, max atom move = 1 7.36422e-07 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40804 | 0.40804 | 0.40804 | 0.0 | 81.72 Neigh | 0.034621 | 0.034621 | 0.034621 | 0.0 | 6.93 Comm | 0.015203 | 0.015203 | 0.015203 | 0.0 | 3.04 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00043726 | 0.00043726 | 0.00043726 | 0.0 | 0.09 Other | | 0.04092 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1405460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405460 -409.99376 -409.99376 223.71975 -269.00325 -23.735534 963.89803 -409.99376 0 1405500 -409.9977 -409.9977 -9.8334196 26.246948 -12.23963 -43.507577 -409.9977 0 1405600 -409.99786 -409.99786 0.67938164 0.051464093 1.1289534 0.8577274 -409.99786 0 1405700 -409.99787 -409.99787 0.23720878 -0.1654534 0.69576083 0.18131891 -409.99787 0 1405800 -409.99787 -409.99787 0.42070478 0.63450249 0.13936936 0.48824249 -409.99787 0 1405891 -409.99787 -409.99787 0.00014536169 -0.011072761 0.011106679 0.00040216727 -409.99787 0 Loop time of 0.518815 on 1 procs for 431 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.993756977 -409.997865237 -409.997865237 Force two-norm initial, final = 0.89529 1.36447e-05 Force max component initial, final = 0.825334 9.51193e-06 Final line search alpha, max atom move = 1 9.51193e-06 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44389 | 0.44389 | 0.44389 | 0.0 | 85.56 Neigh | 0.026349 | 0.026349 | 0.026349 | 0.0 | 5.08 Comm | 0.012852 | 0.012852 | 0.012852 | 0.0 | 2.48 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.08 Other | | 0.03525 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 1405891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405891 -409.91864 -409.91864 276.37904 -165.43065 51.545431 943.02232 -409.91864 0 1405900 -409.92163 -409.92163 -192.99011 -676.25246 146.76039 -49.47825 -409.92163 0 1406000 -409.9225 -409.9225 6.112568 6.081394 -2.0674787 14.323789 -409.9225 0 1406100 -409.9225 -409.9225 -0.60681559 0.29445678 -1.4899709 -0.62493266 -409.9225 0 1406200 -409.9225 -409.9225 -0.013132701 -0.24416533 0.37361008 -0.16884286 -409.9225 0 1406300 -409.9225 -409.9225 0.27494871 -0.38593079 0.56782068 0.64295624 -409.9225 0 1406400 -409.9225 -409.9225 -0.00042103322 0.024557357 0.0074838563 -0.033304313 -409.9225 0 1406500 -409.9225 -409.9225 -0.00020906033 -0.00058220574 0.00042881611 -0.00047379136 -409.9225 0 1406600 -409.9225 -409.9225 -0.0017444922 -0.00093820668 -0.002554832 -0.0017404379 -409.9225 0 1406623 -409.9225 -409.9225 0.00065455823 0.00071309732 0.00072718257 0.00052339479 -409.9225 0 Loop time of 0.747699 on 1 procs for 732 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.918637781 -409.922503089 -409.922503089 Force two-norm initial, final = 0.858391 9.8348e-07 Force max component initial, final = 0.807637 6.2293e-07 Final line search alpha, max atom move = 1 6.2293e-07 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63763 | 0.63763 | 0.63763 | 0.0 | 85.28 Neigh | 0.0284 | 0.0284 | 0.0284 | 0.0 | 3.80 Comm | 0.020483 | 0.020483 | 0.020483 | 0.0 | 2.74 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00065517 | 0.00065517 | 0.00065517 | 0.0 | 0.09 Other | | 0.06038 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 1406623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406623 -409.85452 -409.85452 265.40203 -187.15373 63.521816 919.83801 -409.85452 0 1406700 -409.85775 -409.85775 7.7980411 13.645252 4.6741103 5.0747614 -409.85775 0 1406800 -409.85782 -409.85782 0.36692521 1.5164995 3.2865725 -3.7022964 -409.85782 0 1406900 -409.85782 -409.85782 -0.22787492 -0.27605268 0.63853468 -1.0461068 -409.85782 0 1407000 -409.85782 -409.85782 0.053027259 0.068173423 0.16515818 -0.074249828 -409.85782 0 1407100 -409.85782 -409.85782 0.016564788 -0.014473542 0.056610679 0.0075572273 -409.85782 0 1407134 -409.85782 -409.85782 0.041521889 0.10076863 0.11588106 -0.092084017 -409.85782 0 Loop time of 0.509846 on 1 procs for 511 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.854521363 -409.857819071 -409.857819071 Force two-norm initial, final = 0.836009 0.000154268 Force max component initial, final = 0.787993 9.92936e-05 Final line search alpha, max atom move = 1 9.92936e-05 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41158 | 0.41158 | 0.41158 | 0.0 | 80.73 Neigh | 0.042081 | 0.042081 | 0.042081 | 0.0 | 8.25 Comm | 0.015658 | 0.015658 | 0.015658 | 0.0 | 3.07 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00045109 | 0.00045109 | 0.00045109 | 0.0 | 0.09 Other | | 0.03998 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 93 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1407134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407134 -409.80229 -409.80229 213.67011 -159.44759 51.433517 749.02441 -409.80229 0 1407200 -409.80448 -409.80448 -6.9413721 -12.017297 5.8374601 -14.64428 -409.80448 0 1407300 -409.80451 -409.80451 -2.6984263 0.50316747 -2.0374684 -6.560978 -409.80451 0 1407400 -409.80451 -409.80451 1.3977888 2.8752636 -0.40736091 1.7254638 -409.80451 0 1407500 -409.80451 -409.80451 -2.2127505 -2.733236 -1.6526577 -2.2523577 -409.80451 0 1407600 -409.80451 -409.80451 -0.061217638 -0.047997924 -0.079635158 -0.056019832 -409.80451 0 1407637 -409.80451 -409.80451 -0.0078091144 -0.0091442666 -0.0073484217 -0.0069346549 -409.80451 0 Loop time of 0.492916 on 1 procs for 503 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.802291269 -409.804513723 -409.804513723 Force two-norm initial, final = 0.682506 1.55707e-05 Force max component initial, final = 0.641835 7.83835e-06 Final line search alpha, max atom move = 1 7.83835e-06 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41453 | 0.41453 | 0.41453 | 0.0 | 84.10 Neigh | 0.022806 | 0.022806 | 0.022806 | 0.0 | 4.63 Comm | 0.014303 | 0.014303 | 0.014303 | 0.0 | 2.90 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 0.09 Other | | 0.04075 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1407637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407637 -409.76166 -409.76166 140.76428 -126.25788 27.441679 521.10903 -409.76166 0 1407700 -409.76283 -409.76283 3.2025929 2.1567307 -0.44526304 7.8963111 -409.76283 0 1407800 -409.76286 -409.76286 0.043810706 0.023514439 0.067396772 0.040520908 -409.76286 0 1407900 -409.76286 -409.76286 0.00873439 0.019847691 0.0058903968 0.00046508196 -409.76286 0 1408000 -409.76286 -409.76286 0.0037733193 -0.025053191 0.036514025 -0.00014087665 -409.76286 0 1408100 -409.76286 -409.76286 -3.1584219e-06 -2.3655042e-06 -2.8217274e-06 -4.2880342e-06 -409.76286 0 1408104 -409.76286 -409.76286 -2.1585432e-06 3.0194072e-06 -9.2213279e-06 -2.7370883e-07 -409.76286 0 Loop time of 0.451686 on 1 procs for 467 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.761663244 -409.762855941 -409.762855941 Force two-norm initial, final = 0.479791 1.40344e-08 Force max component initial, final = 0.446629 7.90438e-09 Final line search alpha, max atom move = 1 7.90438e-09 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38235 | 0.38235 | 0.38235 | 0.0 | 84.65 Neigh | 0.018234 | 0.018234 | 0.018234 | 0.0 | 4.04 Comm | 0.012978 | 0.012978 | 0.012978 | 0.0 | 2.87 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00041628 | 0.00041628 | 0.00041628 | 0.0 | 0.09 Other | | 0.03762 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 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 : 1408104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408104 -409.73287 -409.73287 100.77093 -82.246272 20.132274 364.42678 -409.73287 0 1408200 -409.73345 -409.73345 5.9543171 -0.60185413 11.024294 7.4405109 -409.73345 0 1408300 -409.73346 -409.73346 1.63367 3.1716125 2.5452606 -0.81586315 -409.73346 0 1408400 -409.73346 -409.73346 0.74924253 0.10924101 0.72729072 1.4111959 -409.73346 0 1408500 -409.73346 -409.73346 0.007409311 -0.094044884 0.12993513 -0.013662312 -409.73346 0 1408600 -409.73346 -409.73346 0.030506896 0.037954977 0.03275302 0.02081269 -409.73346 0 1408637 -409.73346 -409.73346 -0.0052307156 -0.002947876 0.003766456 -0.016510727 -409.73346 0 Loop time of 0.522076 on 1 procs for 533 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.73286984 -409.733457684 -409.733457684 Force two-norm initial, final = 0.334494 4.22804e-05 Force max component initial, final = 0.312388 1.41524e-05 Final line search alpha, max atom move = 1 1.41524e-05 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44595 | 0.44595 | 0.44595 | 0.0 | 85.42 Neigh | 0.015873 | 0.015873 | 0.015873 | 0.0 | 3.04 Comm | 0.014854 | 0.014854 | 0.014854 | 0.0 | 2.85 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.00052381 | 0.00052381 | 0.00052381 | 0.0 | 0.10 Other | | 0.04479 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 1408637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408637 -409.71685 -409.71685 78.034293 9.344834 10.451495 214.30655 -409.71685 0 1408700 -409.71705 -409.71705 13.392984 16.273447 19.172479 4.7330264 -409.71705 0 1408800 -409.71706 -409.71706 0.32446753 0.22827897 0.19824923 0.5468744 -409.71706 0 1408900 -409.71706 -409.71706 -0.034341566 -0.20912765 -0.11212157 0.21822452 -409.71706 0 1409000 -409.71706 -409.71706 -0.015823821 -0.034739384 -0.044807033 0.032074953 -409.71706 0 1409100 -409.71706 -409.71706 -9.4421149e-05 -0.00016971048 -2.1926714e-05 -9.1626249e-05 -409.71706 0 1409200 -409.71706 -409.71706 -4.7697746e-07 -4.7585969e-07 -4.1198804e-07 -5.4308464e-07 -409.71706 0 1409212 -409.71706 -409.71706 -4.8319923e-07 -3.1332163e-07 -2.8939969e-07 -8.4687638e-07 -409.71706 0 Loop time of 0.554657 on 1 procs for 575 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.716849834 -409.717059145 -409.717059145 Force two-norm initial, final = 0.192496 1.27563e-09 Force max component initial, final = 0.183724 7.26022e-10 Final line search alpha, max atom move = 1 7.26022e-10 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47556 | 0.47556 | 0.47556 | 0.0 | 85.74 Neigh | 0.015404 | 0.015404 | 0.015404 | 0.0 | 2.78 Comm | 0.015551 | 0.015551 | 0.015551 | 0.0 | 2.80 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.02 Modify | 0.00051951 | 0.00051951 | 0.00051951 | 0.0 | 0.09 Other | | 0.04751 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1409212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409212 -409.71445 -409.71445 28.900131 37.448956 1.2818129 47.969623 -409.71445 0 1409300 -409.71448 -409.71448 -0.77752595 -0.85798533 -1.4870304 0.012437882 -409.71448 0 1409400 -409.71448 -409.71448 -0.89493615 -1.3307222 -0.9142059 -0.43988032 -409.71448 0 1409500 -409.71448 -409.71448 -0.7314715 -1.0302411 -0.92295193 -0.24122144 -409.71448 0 1409600 -409.71448 -409.71448 -0.15405358 -0.2384736 -0.18255334 -0.041133815 -409.71448 0 1409700 -409.71448 -409.71448 -0.034405744 0.031779714 0.045350668 -0.18034761 -409.71448 0 1409800 -409.71448 -409.71448 -0.031274448 -0.028893628 0.014048623 -0.078978338 -409.71448 0 1409900 -409.71448 -409.71448 -0.0070951964 -0.0083510423 -0.0078867625 -0.0050477845 -409.71448 0 1410000 -409.71448 -409.71448 -0.0012689281 -0.0012703447 -0.001241342 -0.0012950977 -409.71448 0 1410100 -409.71448 -409.71448 6.7363126e-08 1.6769409e-07 -2.0208792e-07 2.364832e-07 -409.71448 0 1410200 -409.71448 -409.71448 -1.3001115e-08 2.5018361e-10 -5.7574379e-09 -3.3496091e-08 -409.71448 0 1410300 -409.71448 -409.71448 -5.259011e-09 -1.9949456e-08 -5.5598857e-09 9.7323088e-09 -409.71448 0 1410389 -409.71448 -409.71448 -4.1192596e-10 -8.6923796e-11 4.5471007e-10 -1.6035642e-09 -409.71448 0 Loop time of 1.10107 on 1 procs for 1177 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.714454273 -409.714479856 -409.714479856 Force two-norm initial, final = 0.0557358 1.94908e-12 Force max component initial, final = 0.0411274 1.37485e-12 Final line search alpha, max atom move = 1 1.37485e-12 Iterations, force evaluations = 1177 2354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97224 | 0.97224 | 0.97224 | 0.0 | 88.30 Neigh | 0.0057025 | 0.0057025 | 0.0057025 | 0.0 | 0.52 Comm | 0.029077 | 0.029077 | 0.029077 | 0.0 | 2.64 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.02 Modify | 0.0010402 | 0.0010402 | 0.0010402 | 0.0 | 0.09 Other | | 0.0928 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1410389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410389 -409.72488 -409.72488 -75.945015 -59.288442 -10.809547 -157.73706 -409.72488 0 1410400 -409.72499 -409.72499 -20.280056 -20.302206 -47.651478 7.1135152 -409.72499 0 1410500 -409.72501 -409.72501 -0.042336838 -0.3101758 0.035750426 0.14741486 -409.72501 0 1410600 -409.72501 -409.72501 -0.58572711 -0.0028028141 -1.4170576 -0.33732097 -409.72501 0 1410700 -409.72501 -409.72501 -0.058426644 0.0078048625 -0.03173593 -0.15134886 -409.72501 0 1410800 -409.72501 -409.72501 0.034014568 0.0010126489 0.022200806 0.078830248 -409.72501 0 1410900 -409.72501 -409.72501 0.00042336196 0.00030713906 -0.00092744293 0.0018903897 -409.72501 0 1411000 -409.72501 -409.72501 5.8353867e-05 -0.00027676522 0.00011939524 0.00033243157 -409.72501 0 1411100 -409.72501 -409.72501 0.00019231236 0.00023659436 0.00026611504 7.4227692e-05 -409.72501 0 1411200 -409.72501 -409.72501 -9.0332154e-08 -1.0335844e-07 -9.1394597e-08 -7.6243424e-08 -409.72501 0 1411300 -409.72501 -409.72501 -1.6776938e-09 1.9655494e-09 -1.8845317e-09 -5.1140991e-09 -409.72501 0 1411400 -409.72501 -409.72501 -1.6925491e-09 -2.1930566e-09 -2.3363734e-09 -5.4821712e-10 -409.72501 0 1411500 -409.72501 -409.72501 -1.856212e-09 -3.3690456e-09 2.0750407e-09 -4.274631e-09 -409.72501 0 1411582 -409.72501 -409.72501 -8.0322729e-10 -1.2053043e-09 -9.0169227e-10 -3.0268531e-10 -409.72501 0 Loop time of 1.13634 on 1 procs for 1193 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.724884547 -409.725007077 -409.725007077 Force two-norm initial, final = 0.150793 1.55289e-12 Force max component initial, final = 0.135241 1.03337e-12 Final line search alpha, max atom move = 1 1.03337e-12 Iterations, force evaluations = 1193 2386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99597 | 0.99597 | 0.99597 | 0.0 | 87.65 Neigh | 0.0078411 | 0.0078411 | 0.0078411 | 0.0 | 0.69 Comm | 0.031294 | 0.031294 | 0.031294 | 0.0 | 2.75 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.02 Modify | 0.001054 | 0.001054 | 0.001054 | 0.0 | 0.09 Other | | 0.09997 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1411582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411582 -409.74889 -409.74889 -83.552715 60.893204 -19.447524 -292.10383 -409.74889 0 1411600 -409.74924 -409.74924 11.606851 6.9519917 19.613043 8.2555169 -409.74924 0 1411700 -409.74928 -409.74928 -0.10856976 0.21189054 -0.02585559 -0.51174421 -409.74928 0 1411800 -409.74928 -409.74928 0.34674134 0.84516662 -0.34178067 0.53683808 -409.74928 0 1411900 -409.74928 -409.74928 -0.1578257 -0.2805269 0.13367395 -0.32662415 -409.74928 0 1412000 -409.74928 -409.74928 -0.0078546757 -0.010133515 0.0094773134 -0.022907825 -409.74928 0 1412100 -409.74928 -409.74928 -0.0064464688 -0.0038086334 -0.0043803815 -0.011150392 -409.74928 0 1412191 -409.74928 -409.74928 0.0044460187 0.00027663226 0.0032002569 0.0098611669 -409.74928 0 Loop time of 0.566214 on 1 procs for 609 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.748893232 -409.749283244 -409.749283244 Force two-norm initial, final = 0.267258 9.00625e-06 Force max component initial, final = 0.250427 8.45448e-06 Final line search alpha, max atom move = 1 8.45448e-06 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4899 | 0.4899 | 0.4899 | 0.0 | 86.52 Neigh | 0.011649 | 0.011649 | 0.011649 | 0.0 | 2.06 Comm | 0.015661 | 0.015661 | 0.015661 | 0.0 | 2.77 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00056028 | 0.00056028 | 0.00056028 | 0.0 | 0.10 Other | | 0.04834 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 28 Dangerous builds = 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 : 1412191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412191 -409.78504 -409.78504 -120.84187 106.64237 -28.595095 -440.57288 -409.78504 0 1412200 -409.78569 -409.78569 160.48119 191.14991 141.2741 149.01955 -409.78569 0 1412300 -409.78593 -409.78593 1.0663175 1.4409812 0.39057024 1.3674012 -409.78593 0 1412400 -409.78593 -409.78593 0.57747119 0.49203756 0.7459884 0.49438761 -409.78593 0 1412500 -409.78593 -409.78593 0.17221132 0.26673627 0.1587271 0.09117059 -409.78593 0 1412600 -409.78593 -409.78593 0.083087836 -0.19617372 0.17218575 0.27325147 -409.78593 0 1412661 -409.78593 -409.78593 -0.0080446664 -0.036469412 0.027419661 -0.015084249 -409.78593 0 Loop time of 0.451385 on 1 procs for 470 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.785040334 -409.785933214 -409.785933214 Force two-norm initial, final = 0.405678 4.27139e-05 Force max component initial, final = 0.377679 3.12566e-05 Final line search alpha, max atom move = 1 3.12566e-05 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37925 | 0.37925 | 0.37925 | 0.0 | 84.02 Neigh | 0.020381 | 0.020381 | 0.020381 | 0.0 | 4.52 Comm | 0.013266 | 0.013266 | 0.013266 | 0.0 | 2.94 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00042033 | 0.00042033 | 0.00042033 | 0.0 | 0.09 Other | | 0.03797 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 47 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1412661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412661 -409.83289 -409.83289 -158.43979 141.26706 -35.46012 -581.12632 -409.83289 0 1412700 -409.83438 -409.83438 -30.794473 -27.419032 -33.660824 -31.303562 -409.83438 0 1412800 -409.83445 -409.83445 1.1167575 2.0214623 -1.4977617 2.8265719 -409.83445 0 1412900 -409.83445 -409.83445 -0.30289491 -0.97506434 0.701029 -0.63464939 -409.83445 0 1413000 -409.83445 -409.83445 -0.47605251 0.83999373 -1.0527219 -1.2154293 -409.83445 0 1413100 -409.83445 -409.83445 -0.037932 -0.028302669 -0.039355956 -0.046137376 -409.83445 0 1413172 -409.83445 -409.83445 0.0014172438 -0.0032671334 0.0086576626 -0.0011387979 -409.83445 0 Loop time of 0.577467 on 1 procs for 511 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.832885684 -409.834450776 -409.834450776 Force two-norm initial, final = 0.535137 9.66957e-06 Force max component initial, final = 0.498102 7.41973e-06 Final line search alpha, max atom move = 1 7.41973e-06 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49514 | 0.49514 | 0.49514 | 0.0 | 85.74 Neigh | 0.023474 | 0.023474 | 0.023474 | 0.0 | 4.06 Comm | 0.014891 | 0.014891 | 0.014891 | 0.0 | 2.58 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.0004437 | 0.0004437 | 0.0004437 | 0.0 | 0.08 Other | | 0.04343 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 59 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1413172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413172 -409.89156 -409.89156 -189.61757 172.44278 -40.251168 -701.04432 -409.89156 0 1413200 -409.89372 -409.89372 11.900359 14.99239 16.072093 4.6365925 -409.89372 0 1413300 -409.89389 -409.89389 0.22069377 0.8048473 0.37180674 -0.51457273 -409.89389 0 1413400 -409.8939 -409.8939 1.8831817 2.2193842 0.5409823 2.8891787 -409.8939 0 1413500 -409.8939 -409.8939 0.10185875 0.16370174 -0.001280008 0.14315451 -409.8939 0 1413600 -409.8939 -409.8939 -0.039896558 0.11710797 0.07096357 -0.30776121 -409.8939 0 1413646 -409.8939 -409.8939 0.0085355807 0.044455607 0.0025787058 -0.021427571 -409.8939 0 Loop time of 0.465935 on 1 procs for 474 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.891563581 -409.893898196 -409.893898196 Force two-norm initial, final = 0.646047 4.25588e-05 Force max component initial, final = 0.600785 3.80844e-05 Final line search alpha, max atom move = 1 3.80844e-05 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37793 | 0.37793 | 0.37793 | 0.0 | 81.11 Neigh | 0.036297 | 0.036297 | 0.036297 | 0.0 | 7.79 Comm | 0.01422 | 0.01422 | 0.01422 | 0.0 | 3.05 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00043225 | 0.00043225 | 0.00043225 | 0.0 | 0.09 Other | | 0.03697 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 1413646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413646 -409.96001 -409.96001 -237.47594 154.6551 -56.157895 -810.92501 -409.96001 0 1413700 -409.96316 -409.96316 36.607994 53.522527 8.3593355 47.942121 -409.96316 0 1413800 -409.96325 -409.96325 1.208341 2.9601189 1.5075505 -0.84264631 -409.96325 0 1413900 -409.96325 -409.96325 -0.0058892404 0.029240157 0.080220259 -0.12712814 -409.96325 0 1414000 -409.96326 -409.96326 -0.00020124488 -0.0014237599 0.001821987 -0.0010019618 -409.96326 0 1414100 -409.96326 -409.96326 -1.7795845e-05 -0.00031697697 0.00031595403 -5.2364597e-05 -409.96326 0 1414200 -409.96326 -409.96326 -2.0127231e-08 3.0698475e-08 5.5592008e-08 -1.4667218e-07 -409.96326 0 1414225 -409.96326 -409.96326 6.7524099e-09 8.6733402e-08 -5.0670053e-08 -1.5806119e-08 -409.96326 0 Loop time of 0.552926 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 = -409.960012748 -409.963255033 -409.963255033 Force two-norm initial, final = 0.740598 1.10841e-10 Force max component initial, final = 0.69481 7.42831e-11 Final line search alpha, max atom move = 1 7.42831e-11 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46475 | 0.46475 | 0.46475 | 0.0 | 84.05 Neigh | 0.025073 | 0.025073 | 0.025073 | 0.0 | 4.53 Comm | 0.016221 | 0.016221 | 0.016221 | 0.0 | 2.93 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00055504 | 0.00055504 | 0.00055504 | 0.0 | 0.10 Other | | 0.04623 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1414225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414225 -410.03886 -410.03886 -243.79633 188.41831 -0.44437616 -919.36291 -410.03886 0 1414300 -410.04282 -410.04282 70.440301 72.030973 154.46913 -15.1792 -410.04282 0 1414400 -410.04294 -410.04294 1.0557057 1.6087301 0.60411856 0.95426838 -410.04294 0 1414500 -410.04294 -410.04294 1.4166564 0.67907107 1.6954928 1.8754053 -410.04294 0 1414600 -410.04294 -410.04294 0.30029663 0.074461773 0.46857453 0.35785359 -410.04294 0 1414700 -410.04294 -410.04294 -0.0044380639 -0.01267587 -0.0012752351 0.00063691337 -410.04294 0 1414800 -410.04294 -410.04294 -0.0004149946 -0.00019047761 0.00052727249 -0.0015817787 -410.04294 0 1414900 -410.04294 -410.04294 3.3196853e-06 1.5070957e-05 -1.0887559e-07 -5.0030254e-06 -410.04294 0 1415000 -410.04294 -410.04294 1.3263667e-08 7.7757519e-08 3.9379987e-08 -7.7346504e-08 -410.04294 0 1415100 -410.04294 -410.04294 -2.3955713e-09 -1.0459778e-08 2.9370055e-09 3.3605841e-10 -410.04294 0 1415156 -410.04294 -410.04294 -3.1493554e-08 -1.7596547e-08 -6.2760705e-08 -1.4123411e-08 -410.04294 0 Loop time of 0.930656 on 1 procs for 931 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 = -410.038864911 -410.042938775 -410.042938775 Force two-norm initial, final = 0.837312 5.81361e-11 Force max component initial, final = 0.787512 5.3745e-11 Final line search alpha, max atom move = 1 5.3745e-11 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77654 | 0.77654 | 0.77654 | 0.0 | 83.44 Neigh | 0.039144 | 0.039144 | 0.039144 | 0.0 | 4.21 Comm | 0.026709 | 0.026709 | 0.026709 | 0.0 | 2.87 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00084972 | 0.00084972 | 0.00084972 | 0.0 | 0.09 Other | | 0.08726 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 85 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 : 1415156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415156 -410.12468 -410.12468 -256.58168 201.93669 -17.984961 -953.69676 -410.12468 0 1415200 -410.12886 -410.12886 -20.834454 57.489841 41.58035 -161.57355 -410.12886 0 1415300 -410.12903 -410.12903 -0.20249167 0.024281218 -0.42153242 -0.2102238 -410.12903 0 1415400 -410.12903 -410.12903 1.1584289 0.4457945 1.6963614 1.3331307 -410.12903 0 1415500 -410.12903 -410.12903 -0.073705586 0.13641687 -0.3956607 0.038127069 -410.12903 0 1415600 -410.12903 -410.12903 0.10972861 0.71128417 -0.29961937 -0.082478986 -410.12903 0 1415700 -410.12903 -410.12903 0.4359215 0.81588779 0.41920614 0.072670557 -410.12903 0 1415800 -410.12903 -410.12903 0.15702496 0.030016772 0.35908118 0.081976946 -410.12903 0 1415900 -410.12903 -410.12903 0.22445594 0.43659282 0.034391594 0.20238341 -410.12903 0 1416000 -410.12903 -410.12903 0.00085093938 -8.9972387e-05 0.0032114981 -0.00056870761 -410.12903 0 1416100 -410.12903 -410.12903 3.0656475e-05 0.00031117349 -0.00032455669 0.00010535262 -410.12903 0 1416200 -410.12903 -410.12903 8.7896239e-06 -8.2751618e-05 9.4130604e-05 1.4989885e-05 -410.12903 0 1416300 -410.12903 -410.12903 -4.3480182e-08 -2.7198683e-08 -6.856868e-08 -3.4673182e-08 -410.12903 0 1416400 -410.12903 -410.12903 1.6968522e-08 1.6351469e-08 1.4106455e-08 2.0447643e-08 -410.12903 0 1416419 -410.12903 -410.12903 -3.2089821e-09 -9.1174452e-10 -2.3366536e-09 -6.3785481e-09 -410.12903 0 Loop time of 1.22899 on 1 procs for 1263 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 = -410.124676653 -410.129034708 -410.129034708 Force two-norm initial, final = 0.871042 5.9891e-12 Force max component initial, final = 0.816689 5.46332e-12 Final line search alpha, max atom move = 1 5.46332e-12 Iterations, force evaluations = 1263 2526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0434 | 1.0434 | 1.0434 | 0.0 | 84.90 Neigh | 0.031018 | 0.031018 | 0.031018 | 0.0 | 2.52 Comm | 0.033204 | 0.033204 | 0.033204 | 0.0 | 2.70 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.02 Modify | 0.0010498 | 0.0010498 | 0.0010498 | 0.0 | 0.09 Other | | 0.1201 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1416419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416419 -410.21055 -410.21055 -257.02355 175.44368 -24.030045 -922.48429 -410.21055 0 1416500 -410.21477 -410.21477 -14.76783 -57.359262 -18.727889 31.783659 -410.21477 0 1416600 -410.21484 -410.21484 2.4430827 -1.3248332 2.1465074 6.5075738 -410.21484 0 1416700 -410.21484 -410.21484 0.80601293 0.16565153 0.42459263 1.8277946 -410.21484 0 1416800 -410.21484 -410.21484 -0.099404722 0.26669516 -0.049625236 -0.51528409 -410.21484 0 1416900 -410.21484 -410.21484 -8.0563527e-05 0.0002702056 -0.0013907446 0.00087884839 -410.21484 0 1416940 -410.21484 -410.21484 -0.00016248567 -0.00075997366 -0.00031812547 0.00059064211 -410.21484 0 Loop time of 0.533473 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 = -410.210552968 -410.214843757 -410.214843757 Force two-norm initial, final = 0.8416 8.79511e-07 Force max component initial, final = 0.789761 6.50318e-07 Final line search alpha, max atom move = 1 6.50318e-07 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4252 | 0.4252 | 0.4252 | 0.0 | 79.70 Neigh | 0.04836 | 0.04836 | 0.04836 | 0.0 | 9.07 Comm | 0.016588 | 0.016588 | 0.016588 | 0.0 | 3.11 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00048709 | 0.00048709 | 0.00048709 | 0.0 | 0.09 Other | | 0.04275 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 114 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1416940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416940 -410.29071 -410.29071 -215.40124 153.67023 -0.15816118 -799.71578 -410.29071 0 1417000 -410.29421 -410.29421 -7.6228191 26.093411 -43.424128 -5.5377405 -410.29421 0 1417100 -410.29436 -410.29436 -4.1672318 -4.5038006 -5.571095 -2.4267998 -410.29436 0 1417200 -410.29436 -410.29436 1.0906296 1.3032875 1.0369137 0.93168759 -410.29436 0 1417300 -410.29436 -410.29436 -1.4007283 -1.3763934 -1.7969369 -1.0288546 -410.29436 0 1417400 -410.29436 -410.29436 -2.9712749e-05 6.2803361e-05 -0.00021185548 5.9913873e-05 -410.29436 0 1417500 -410.29436 -410.29436 1.788647e-05 1.6644199e-05 1.8318146e-05 1.8697066e-05 -410.29436 0 1417600 -410.29436 -410.29436 1.6112922e-07 3.8468617e-07 -5.6483551e-08 1.5518506e-07 -410.29436 0 1417639 -410.29436 -410.29436 -1.7415773e-08 -2.2302752e-08 -5.7451569e-08 2.7507003e-08 -410.29436 0 Loop time of 0.642485 on 1 procs for 699 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 = -410.29071287 -410.294358878 -410.294358878 Force two-norm initial, final = 0.733114 5.80698e-11 Force max component initial, final = 0.68449 4.9164e-11 Final line search alpha, max atom move = 1 4.9164e-11 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53971 | 0.53971 | 0.53971 | 0.0 | 84.00 Neigh | 0.030383 | 0.030383 | 0.030383 | 0.0 | 4.73 Comm | 0.018759 | 0.018759 | 0.018759 | 0.0 | 2.92 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00057602 | 0.00057602 | 0.00057602 | 0.0 | 0.09 Other | | 0.05295 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 76 Dangerous builds = 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 : 1417639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417639 -410.35888 -410.35888 -167.52626 110.90964 13.955455 -627.44387 -410.35888 0 1417700 -410.3612 -410.3612 -14.111568 -19.698373 -13.067448 -9.5688836 -410.3612 0 1417800 -410.36123 -410.36123 -1.1651888 -2.568555 1.7387211 -2.6657325 -410.36123 0 1417900 -410.36124 -410.36124 1.6423921 1.7590105 1.4892279 1.6789378 -410.36124 0 1418000 -410.36124 -410.36124 0.014982821 0.34450917 -0.94277666 0.64321595 -410.36124 0 1418100 -410.36124 -410.36124 0.069140675 -0.22580772 0.13994851 0.29328123 -410.36124 0 1418200 -410.36124 -410.36124 0.027385667 0.03224088 0.017441674 0.032474449 -410.36124 0 1418300 -410.36124 -410.36124 0.00028995285 -0.00098633797 0.00031696372 0.0015392328 -410.36124 0 1418400 -410.36124 -410.36124 5.5228626e-08 8.3354589e-06 9.1491495e-06 -1.7318922e-05 -410.36124 0 1418421 -410.36124 -410.36124 5.364064e-08 1.2961279e-08 6.7462234e-08 8.0498406e-08 -410.36124 0 Loop time of 0.769313 on 1 procs for 782 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 = -410.35888431 -410.361235853 -410.361235853 Force two-norm initial, final = 0.577846 9.17884e-11 Force max component initial, final = 0.536925 6.88962e-11 Final line search alpha, max atom move = 1 6.88962e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.649 | 0.649 | 0.649 | 0.0 | 84.36 Neigh | 0.029639 | 0.029639 | 0.029639 | 0.0 | 3.85 Comm | 0.022613 | 0.022613 | 0.022613 | 0.0 | 2.94 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00073624 | 0.00073624 | 0.00073624 | 0.0 | 0.10 Other | | 0.06718 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 68 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1418421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418421 -410.40851 -410.40851 -126.86619 35.929666 11.595849 -428.12409 -410.40851 0 1418500 -410.40972 -410.40972 -2.218863 -3.9732417 1.7677348 -4.451082 -410.40972 0 1418600 -410.40973 -410.40973 -2.1094887 -1.1100429 -5.4137752 0.19535215 -410.40973 0 1418700 -410.40973 -410.40973 0.25030478 0.13330396 0.88284748 -0.2652371 -410.40973 0 1418800 -410.40973 -410.40973 -0.0012488143 -0.013783704 0.014431804 -0.004394543 -410.40973 0 1418900 -410.40973 -410.40973 -3.23041e-06 -6.5659806e-06 -7.8465211e-06 4.7212718e-06 -410.40973 0 1419000 -410.40973 -410.40973 4.5630182e-08 -3.2618766e-07 2.1073854e-07 2.5233966e-07 -410.40973 0 1419100 -410.40973 -410.40973 9.5010236e-09 1.0032291e-08 8.0661181e-10 1.7664168e-08 -410.40973 0 1419135 -410.40973 -410.40973 9.7530329e-09 1.1884e-08 7.811589e-09 9.5635095e-09 -410.40973 0 Loop time of 0.800028 on 1 procs for 714 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.408514133 -410.409732079 -410.409732079 Force two-norm initial, final = 0.392661 1.48102e-11 Force max component initial, final = 0.366305 1.01657e-11 Final line search alpha, max atom move = 1 1.01657e-11 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68328 | 0.68328 | 0.68328 | 0.0 | 85.41 Neigh | 0.020549 | 0.020549 | 0.020549 | 0.0 | 2.57 Comm | 0.035743 | 0.035743 | 0.035743 | 0.0 | 4.47 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00066423 | 0.00066423 | 0.00066423 | 0.0 | 0.08 Other | | 0.05966 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1419135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419135 -410.43576 -410.43576 -101.90473 -113.76583 69.427058 -261.37542 -410.43576 0 1419200 -410.43615 -410.43615 -9.6549038 -7.5196897 -14.928406 -6.516616 -410.43615 0 1419300 -410.43615 -410.43615 -1.9379662 -2.5929952 -1.6227658 -1.5981377 -410.43615 0 1419400 -410.43615 -410.43615 -3.8810725 -3.6447344 -5.2790577 -2.7194254 -410.43615 0 1419500 -410.43615 -410.43615 -2.1135558 -0.080222885 -2.5528481 -3.7075964 -410.43615 0 1419600 -410.43616 -410.43616 -0.01835587 -0.098079299 -1.0532718 1.0962835 -410.43616 0 1419700 -410.43616 -410.43616 -0.62252031 -0.33089546 -0.63638278 -0.9002827 -410.43616 0 1419800 -410.43616 -410.43616 -0.12372292 0.11047417 0.22116788 -0.7028108 -410.43616 0 1419900 -410.43616 -410.43616 0.060513945 0.14546704 0.01403865 0.022036142 -410.43616 0 1420000 -410.43616 -410.43616 -0.00022798971 5.1612581e-05 -0.00020360708 -0.00053197462 -410.43616 0 1420100 -410.43616 -410.43616 -6.9795107e-05 -7.9230189e-05 -2.1152869e-05 -0.00010900226 -410.43616 0 1420200 -410.43616 -410.43616 -1.0840642e-08 2.5135018e-08 1.6520987e-08 -7.417793e-08 -410.43616 0 1420232 -410.43616 -410.43616 9.0664818e-08 -2.6875969e-07 4.6993197e-07 7.0822173e-08 -410.43616 0 Loop time of 1.12449 on 1 procs for 1097 steps with 116 atoms 90.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.435755643 -410.436155504 -410.436155504 Force two-norm initial, final = 0.263196 4.72547e-10 Force max component initial, final = 0.223606 4.01963e-10 Final line search alpha, max atom move = 1 4.01963e-10 Iterations, force evaluations = 1097 2194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98321 | 0.98321 | 0.98321 | 0.0 | 87.44 Neigh | 0.011713 | 0.011713 | 0.011713 | 0.0 | 1.04 Comm | 0.028397 | 0.028397 | 0.028397 | 0.0 | 2.53 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.02 Modify | 0.00098944 | 0.00098944 | 0.00098944 | 0.0 | 0.09 Other | | 0.09998 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 28 Dangerous builds = 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 : 1420232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420232 -410.43763 -410.43763 -10.298882 -160.427 139.60261 -10.072254 -410.43763 0 1420300 -410.43767 -410.43767 2.0872654 3.0867177 1.7400507 1.4350278 -410.43767 0 1420400 -410.43767 -410.43767 2.6694933 4.7663369 2.858526 0.38361687 -410.43767 0 1420500 -410.43767 -410.43767 0.67157122 0.39858063 0.87056029 0.74557272 -410.43767 0 1420600 -410.43767 -410.43767 -0.059062337 -0.23571041 0.6203745 -0.5618511 -410.43767 0 1420700 -410.43767 -410.43767 0.2355503 0.19169523 0.37355945 0.14139622 -410.43767 0 1420800 -410.43767 -410.43767 -0.14176236 -0.189482 -0.13369196 -0.10211312 -410.43767 0 1420900 -410.43767 -410.43767 0.021926068 0.026064805 0.058399333 -0.018685935 -410.43767 0 1421000 -410.43767 -410.43767 0.00014472637 0.00014908278 0.00012981798 0.00015527834 -410.43767 0 1421100 -410.43767 -410.43767 -4.9981291e-10 7.4008164e-08 1.2338726e-08 -8.7846329e-08 -410.43767 0 1421200 -410.43767 -410.43767 -2.6152753e-09 2.205991e-09 -3.7940575e-09 -6.2577594e-09 -410.43767 0 1421300 -410.43767 -410.43767 -1.4622448e-09 -3.4385446e-09 1.8026498e-10 -1.1284549e-09 -410.43767 0 1421400 -410.43767 -410.43767 1.6247284e-09 2.6625303e-09 2.8677082e-10 1.9248841e-09 -410.43767 0 1421425 -410.43767 -410.43767 -1.3849848e-09 -9.5894595e-10 -9.4328237e-10 -2.2527262e-09 -410.43767 0 Loop time of 1.07949 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 = -410.43762728 -410.437669974 -410.437669974 Force two-norm initial, final = 0.183218 2.48034e-12 Force max component initial, final = 0.137234 1.92704e-12 Final line search alpha, max atom move = 1 1.92704e-12 Iterations, force evaluations = 1193 2386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94811 | 0.94811 | 0.94811 | 0.0 | 87.83 Neigh | 0.0050969 | 0.0050969 | 0.0050969 | 0.0 | 0.47 Comm | 0.03001 | 0.03001 | 0.03001 | 0.0 | 2.78 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.02 Modify | 0.0010755 | 0.0010755 | 0.0010755 | 0.0 | 0.10 Other | | 0.09498 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1421425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421425 -410.41568 -410.41568 33.21256 -237.5654 160.74821 176.45487 -410.41568 0 1421500 -410.41597 -410.41597 -1.4703571 -2.1619959 0.51194793 -2.7610232 -410.41597 0 1421600 -410.41597 -410.41597 -1.2771887 -0.84437486 -2.8458847 -0.14130671 -410.41597 0 1421700 -410.41597 -410.41597 -0.41303858 -0.88144738 -0.79364917 0.4359808 -410.41597 0 1421800 -410.41597 -410.41597 0.013565084 0.22845368 -0.13765908 -0.050099343 -410.41597 0 1421819 -410.41597 -410.41597 -0.0050766834 -0.048726491 -0.053933855 0.087430296 -410.41597 0 Loop time of 0.381074 on 1 procs for 394 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.41568376 -410.415969276 -410.415969276 Force two-norm initial, final = 0.29538 0.000104872 Force max component initial, final = 0.203219 7.47848e-05 Final line search alpha, max atom move = 1 7.47848e-05 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32578 | 0.32578 | 0.32578 | 0.0 | 85.49 Neigh | 0.010801 | 0.010801 | 0.010801 | 0.0 | 2.83 Comm | 0.010896 | 0.010896 | 0.010896 | 0.0 | 2.86 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00037932 | 0.00037932 | 0.00037932 | 0.0 | 0.10 Other | | 0.03314 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1421819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421819 -410.37533 -410.37533 77.031597 -290.6733 172.23372 349.53436 -410.37533 0 1421900 -410.37618 -410.37618 0.93139021 -1.3122258 6.6776444 -2.571248 -410.37618 0 1422000 -410.37619 -410.37619 -3.2393577 -3.1557614 -5.2709792 -1.2913325 -410.37619 0 1422100 -410.37619 -410.37619 -0.16196574 -0.021458571 -0.1974963 -0.26694234 -410.37619 0 1422200 -410.37619 -410.37619 0.022609565 0.15630868 -0.12590424 0.037424253 -410.37619 0 1422300 -410.37619 -410.37619 6.4209008e-05 0.0001460148 0.00018518266 -0.00013857044 -410.37619 0 1422400 -410.37619 -410.37619 1.131532e-06 -3.975978e-06 2.0997439e-05 -1.3626865e-05 -410.37619 0 1422500 -410.37619 -410.37619 3.1932806e-07 2.5621195e-07 3.2581197e-07 3.7596026e-07 -410.37619 0 1422600 -410.37619 -410.37619 -4.39833e-09 -3.4358045e-08 -8.0966711e-09 2.9259726e-08 -410.37619 0 1422683 -410.37619 -410.37619 1.5249534e-11 9.049208e-10 3.9206158e-09 -4.779788e-09 -410.37619 0 Loop time of 0.828249 on 1 procs for 864 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 = -410.375334909 -410.376188491 -410.376188491 Force two-norm initial, final = 0.432334 5.42483e-12 Force max component initial, final = 0.299012 4.08844e-12 Final line search alpha, max atom move = 1 4.08844e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71077 | 0.71077 | 0.71077 | 0.0 | 85.82 Neigh | 0.021517 | 0.021517 | 0.021517 | 0.0 | 2.60 Comm | 0.023403 | 0.023403 | 0.023403 | 0.0 | 2.83 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00080585 | 0.00080585 | 0.00080585 | 0.0 | 0.10 Other | | 0.07157 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1422683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422683 -410.32305 -410.32305 117.2083 -314.11568 180.22126 485.51931 -410.32305 0 1422700 -410.32434 -410.32434 -8.8031226 -3.4519644 -28.750446 5.7930429 -410.32434 0 1422800 -410.3245 -410.3245 -14.36679 -12.648712 -25.621894 -4.8297652 -410.3245 0 1422900 -410.3245 -410.3245 -0.44041757 -1.4501924 3.0003311 -2.8713914 -410.3245 0 1423000 -410.3245 -410.3245 0.028267735 0.011810985 0.079466517 -0.0064742984 -410.3245 0 1423100 -410.3245 -410.3245 0.0031085223 -0.012219718 0.0085480481 0.012997237 -410.3245 0 1423200 -410.3245 -410.3245 7.3973461e-06 -0.00023578865 -5.8858934e-05 0.00031683962 -410.3245 0 1423300 -410.3245 -410.3245 -2.5516445e-05 -9.930884e-05 -5.2080675e-05 7.484018e-05 -410.3245 0 1423400 -410.3245 -410.3245 1.1730672e-06 7.0065824e-07 1.7131292e-06 1.1054142e-06 -410.3245 0 1423500 -410.3245 -410.3245 -8.2550663e-08 -5.1255249e-08 -1.2515285e-07 -7.1243888e-08 -410.3245 0 1423600 -410.3245 -410.3245 6.359849e-09 4.7456214e-09 3.3964993e-09 1.0937426e-08 -410.3245 0 1423641 -410.3245 -410.3245 1.4162694e-09 6.5736499e-10 2.0001431e-09 1.5913002e-09 -410.3245 0 Loop time of 0.939046 on 1 procs for 958 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 = -410.32304666 -410.324503751 -410.324503751 Force two-norm initial, final = 0.541233 2.46074e-12 Force max component initial, final = 0.415371 1.7111e-12 Final line search alpha, max atom move = 1 1.7111e-12 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80593 | 0.80593 | 0.80593 | 0.0 | 85.82 Neigh | 0.022989 | 0.022989 | 0.022989 | 0.0 | 2.45 Comm | 0.027119 | 0.027119 | 0.027119 | 0.0 | 2.89 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.02 Modify | 0.00090718 | 0.00090718 | 0.00090718 | 0.0 | 0.10 Other | | 0.08191 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 1423641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423641 -410.37068 -410.37068 -95.494364 -8.1288678 113.78749 -392.14171 -410.37068 0 1423700 -410.37172 -410.37172 -12.969669 12.463007 -43.029839 -8.3421764 -410.37172 0 1423800 -410.37176 -410.37176 -4.418361 -5.9209008 -1.3592241 -5.9749581 -410.37176 0 1423900 -410.37176 -410.37176 0.281226 0.74832795 0.12719756 -0.031847524 -410.37176 0 1424000 -410.37176 -410.37176 0.026799712 0.0084897848 0.03739069 0.03451866 -410.37176 0 1424100 -410.37176 -410.37176 8.9482748e-05 3.8919683e-05 7.8696253e-05 0.00015083231 -410.37176 0 1424200 -410.37176 -410.37176 -1.1862641e-06 -2.7139604e-06 -1.0406422e-06 1.9581014e-07 -410.37176 0 1424272 -410.37176 -410.37176 1.4354964e-08 1.7074777e-08 2.7422397e-09 2.3247875e-08 -410.37176 0 Loop time of 0.628593 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 = -410.370684028 -410.371762417 -410.371762417 Force two-norm initial, final = 0.372763 2.53558e-11 Force max component initial, final = 0.335519 1.98933e-11 Final line search alpha, max atom move = 1 1.98933e-11 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51721 | 0.51721 | 0.51721 | 0.0 | 82.28 Neigh | 0.039996 | 0.039996 | 0.039996 | 0.0 | 6.36 Comm | 0.018723 | 0.018723 | 0.018723 | 0.0 | 2.98 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00054669 | 0.00054669 | 0.00054669 | 0.0 | 0.09 Other | | 0.05202 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 1424272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424272 -410.31786 -410.31786 126.73341 -326.69284 203.76466 503.12839 -410.31786 0 1424300 -410.31923 -410.31923 5.0145661 -2.56565 -16.865555 34.474904 -410.31923 0 1424400 -410.31933 -410.31933 -1.3077698 -3.4751567 0.21006782 -0.65822063 -410.31933 0 1424500 -410.31933 -410.31933 -3.4526713 -5.2211715 -3.9472221 -1.1896203 -410.31933 0 1424600 -410.31933 -410.31933 0.009886387 -0.90867166 0.53509651 0.40323431 -410.31933 0 1424700 -410.31933 -410.31933 -0.30070563 -0.0043950739 -0.89064502 -0.0070767853 -410.31933 0 1424800 -410.31933 -410.31933 0.00033913595 -0.0038477645 0.0039981026 0.00086706975 -410.31933 0 1424874 -410.31933 -410.31933 0.00039695142 -0.0016580487 0.0020595551 0.00078934783 -410.31933 0 Loop time of 0.580219 on 1 procs for 602 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.317860762 -410.319333354 -410.319333354 Force two-norm initial, final = 0.564342 2.37489e-06 Force max component initial, final = 0.430438 1.76193e-06 Final line search alpha, max atom move = 1 1.76193e-06 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48859 | 0.48859 | 0.48859 | 0.0 | 84.21 Neigh | 0.026056 | 0.026056 | 0.026056 | 0.0 | 4.49 Comm | 0.016785 | 0.016785 | 0.016785 | 0.0 | 2.89 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00054169 | 0.00054169 | 0.00054169 | 0.0 | 0.09 Other | | 0.04813 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1424874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424874 -410.26378 -410.26378 170.5893 -298.60754 205.79585 604.57958 -410.26378 0 1424900 -410.26538 -410.26538 58.383612 44.63264 106.52309 23.995105 -410.26538 0 1425000 -410.26553 -410.26553 1.9728557 -1.4305571 12.70918 -5.3600557 -410.26553 0 1425100 -410.26553 -410.26553 -0.19598542 -0.091841071 -0.25261096 -0.24350421 -410.26553 0 1425200 -410.26553 -410.26553 0.00011443874 0.00041758554 0.00066395424 -0.00073822355 -410.26553 0 1425281 -410.26553 -410.26553 -4.9848953e-05 0.00010542306 3.6882608e-05 -0.00029185253 -410.26553 0 Loop time of 0.429829 on 1 procs for 407 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.263775561 -410.265533421 -410.265533421 Force two-norm initial, final = 0.625699 3.22797e-07 Force max component initial, final = 0.517286 2.49678e-07 Final line search alpha, max atom move = 1 2.49678e-07 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36379 | 0.36379 | 0.36379 | 0.0 | 84.64 Neigh | 0.020251 | 0.020251 | 0.020251 | 0.0 | 4.71 Comm | 0.011731 | 0.011731 | 0.011731 | 0.0 | 2.73 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.02 Modify | 0.0003643 | 0.0003643 | 0.0003643 | 0.0 | 0.08 Other | | 0.03361 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1425281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425281 -410.21352 -410.21352 160.16873 -260.79494 177.56178 563.73934 -410.21352 0 1425300 -410.21485 -410.21485 92.80161 170.1708 -47.054105 155.28814 -410.21485 0 1425400 -410.21502 -410.21502 -0.7899371 -0.87473698 -0.83563018 -0.65944413 -410.21502 0 1425500 -410.21502 -410.21502 -0.063945151 0.36879436 -0.38416478 -0.17646504 -410.21502 0 1425549 -410.21502 -410.21502 -0.0032671208 0.065112712 -0.12154242 0.046628344 -410.21502 0 Loop time of 0.314205 on 1 procs for 268 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.213519665 -410.215022853 -410.215022853 Force two-norm initial, final = 0.573924 0.000125869 Force max component initial, final = 0.482412 0.000104013 Final line search alpha, max atom move = 1 0.000104013 Iterations, force evaluations = 268 536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25907 | 0.25907 | 0.25907 | 0.0 | 82.45 Neigh | 0.023835 | 0.023835 | 0.023835 | 0.0 | 7.59 Comm | 0.0085957 | 0.0085957 | 0.0085957 | 0.0 | 2.74 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.02 Modify | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.09 Other | | 0.02238 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 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 : 1425549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425549 -410.17081 -410.17081 173.2349 -140.6696 155.35945 505.01484 -410.17081 0 1425600 -410.17195 -410.17195 -2.3273528 13.096416 2.5691142 -22.647589 -410.17195 0 1425700 -410.172 -410.172 3.3782329 11.475393 2.3493169 -3.6900111 -410.172 0 1425800 -410.172 -410.172 0.68486128 0.64288029 0.82279286 0.58891069 -410.172 0 1425900 -410.172 -410.172 0.013607031 -0.013904925 -0.031003677 0.085729696 -410.172 0 1426000 -410.172 -410.172 -0.0053965187 -0.01059465 -0.007123232 0.0015283258 -410.172 0 1426100 -410.172 -410.172 -0.00059773642 -0.00051444148 -0.00080283057 -0.00047593721 -410.172 0 1426200 -410.172 -410.172 -0.00014942271 -0.00016530837 -0.0001280423 -0.00015491746 -410.172 0 1426300 -410.172 -410.172 3.2554174e-06 1.8936451e-06 6.1593127e-06 1.7132943e-06 -410.172 0 1426354 -410.172 -410.172 -1.3399636e-08 -7.1014422e-09 -1.452709e-08 -1.8570377e-08 -410.172 0 Loop time of 0.778513 on 1 procs for 805 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 = -410.170811001 -410.171997783 -410.171997783 Force two-norm initial, final = 0.487552 2.33024e-11 Force max component initial, final = 0.432218 1.58925e-11 Final line search alpha, max atom move = 1 1.58925e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65962 | 0.65962 | 0.65962 | 0.0 | 84.73 Neigh | 0.030477 | 0.030477 | 0.030477 | 0.0 | 3.91 Comm | 0.022483 | 0.022483 | 0.022483 | 0.0 | 2.89 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.0006988 | 0.0006988 | 0.0006988 | 0.0 | 0.09 Other | | 0.0651 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 68 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1426354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426354 -410.13852 -410.13852 109.99258 -154.83028 106.28767 378.52036 -410.13852 0 1426400 -410.13916 -410.13916 5.3204177 5.9412911 5.0049394 5.0150224 -410.13916 0 1426500 -410.13918 -410.13918 -0.39785682 -0.33172069 -0.52198026 -0.33986951 -410.13918 0 1426600 -410.13918 -410.13918 -0.53954075 -0.15467553 -0.85823323 -0.60571348 -410.13918 0 1426700 -410.13918 -410.13918 -0.045740418 -0.026256827 -0.07556622 -0.035398207 -410.13918 0 1426800 -410.13918 -410.13918 -0.0022302505 -0.0018710709 -0.0011440084 -0.0036756723 -410.13918 0 1426900 -410.13918 -410.13918 -5.9623868e-06 1.4257502e-05 -1.91765e-05 -1.2968162e-05 -410.13918 0 1426965 -410.13918 -410.13918 3.6011032e-07 7.7129526e-08 2.0678153e-07 7.9641992e-07 -410.13918 0 Loop time of 0.582621 on 1 procs for 611 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.138521844 -410.139182853 -410.139182853 Force two-norm initial, final = 0.375666 9.66018e-10 Force max component initial, final = 0.324007 6.81672e-10 Final line search alpha, max atom move = 1 6.81672e-10 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49627 | 0.49627 | 0.49627 | 0.0 | 85.18 Neigh | 0.019956 | 0.019956 | 0.019956 | 0.0 | 3.43 Comm | 0.016535 | 0.016535 | 0.016535 | 0.0 | 2.84 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00057364 | 0.00057364 | 0.00057364 | 0.0 | 0.10 Other | | 0.04918 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 38 Dangerous builds = 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 : 1426965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426965 -410.11663 -410.11663 80.249895 -80.209474 67.515583 253.44358 -410.11663 0 1427000 -410.11691 -410.11691 30.25441 15.786958 16.612851 58.363419 -410.11691 0 1427100 -410.11692 -410.11692 0.12724694 0.060324255 0.35121435 -0.029797785 -410.11692 0 1427200 -410.11693 -410.11693 -0.87487453 -0.3298753 -1.0609839 -1.2337644 -410.11693 0 1427300 -410.11693 -410.11693 -0.021268573 0.14796806 -0.18025728 -0.031516506 -410.11693 0 1427400 -410.11693 -410.11693 0.0014274186 -0.01160276 0.020523622 -0.0046386065 -410.11693 0 1427500 -410.11693 -410.11693 4.5661502e-06 1.2124213e-05 1.1298326e-06 4.4440477e-07 -410.11693 0 1427600 -410.11693 -410.11693 1.0549456e-06 -1.2968393e-06 4.2177185e-06 2.4395763e-07 -410.11693 0 1427700 -410.11693 -410.11693 -5.8798055e-10 3.3073256e-08 4.4676418e-08 -7.9513615e-08 -410.11693 0 1427737 -410.11693 -410.11693 8.1995036e-08 6.8236125e-08 5.3192465e-08 1.2455652e-07 -410.11693 0 Loop time of 0.725763 on 1 procs for 772 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.116628189 -410.116925052 -410.116925052 Force two-norm initial, final = 0.244297 1.31916e-10 Force max component initial, final = 0.216964 1.06625e-10 Final line search alpha, max atom move = 1 1.06625e-10 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63152 | 0.63152 | 0.63152 | 0.0 | 87.01 Neigh | 0.0094256 | 0.0094256 | 0.0094256 | 0.0 | 1.30 Comm | 0.020182 | 0.020182 | 0.020182 | 0.0 | 2.78 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.03 Modify | 0.00072145 | 0.00072145 | 0.00072145 | 0.0 | 0.10 Other | | 0.06369 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 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 : 1427737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427737 -410.10719 -410.10719 66.074587 37.212456 31.58221 129.4291 -410.10719 0 1427800 -410.10727 -410.10727 -2.7539367 -3.3383367 -1.8796594 -3.0438139 -410.10727 0 1427900 -410.10727 -410.10727 -0.74909422 -0.88908923 -0.73404176 -0.62415167 -410.10727 0 1428000 -410.10727 -410.10727 0.099594406 0.26448364 0.1364136 -0.10211402 -410.10727 0 1428100 -410.10727 -410.10727 0.01408421 0.14240828 -0.10871283 0.0085571851 -410.10727 0 1428200 -410.10727 -410.10727 4.6677534e-05 5.2140446e-07 8.9060614e-05 5.0450582e-05 -410.10727 0 1428300 -410.10727 -410.10727 -5.4685403e-09 -6.7143383e-09 -1.0550496e-08 8.5921347e-10 -410.10727 0 1428400 -410.10727 -410.10727 1.6542218e-08 2.1394372e-08 6.0346786e-09 2.2197603e-08 -410.10727 0 1428410 -410.10727 -410.10727 2.7666987e-09 4.9173015e-09 -2.766099e-09 6.1488937e-09 -410.10727 0 Loop time of 0.623284 on 1 procs for 673 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 = -410.107186959 -410.107270521 -410.107270521 Force two-norm initial, final = 0.123612 8.69049e-12 Force max component initial, final = 0.110808 5.26428e-12 Final line search alpha, max atom move = 1 5.26428e-12 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54246 | 0.54246 | 0.54246 | 0.0 | 87.03 Neigh | 0.0093095 | 0.0093095 | 0.0093095 | 0.0 | 1.49 Comm | 0.017202 | 0.017202 | 0.017202 | 0.0 | 2.76 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00059032 | 0.00059032 | 0.00059032 | 0.0 | 0.09 Other | | 0.05359 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1428410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428410 -410.10976 -410.10976 -32.064891 -35.761944 -13.358892 -47.073838 -410.10976 0 1428500 -410.10979 -410.10979 -1.5249468 -0.14684025 -0.92410792 -3.5038921 -410.10979 0 1428600 -410.10979 -410.10979 -0.26818746 -1.6735166 -0.43170092 1.3006552 -410.10979 0 1428700 -410.10979 -410.10979 0.39193247 0.42808424 0.7008987 0.046814465 -410.10979 0 1428800 -410.10979 -410.10979 -0.034815732 0.072915815 -0.3836486 0.20628559 -410.10979 0 1428900 -410.10979 -410.10979 0.048640908 0.067869107 0.059081912 0.018971707 -410.10979 0 1429000 -410.10979 -410.10979 0.042165186 0.010605013 0.058408753 0.057481792 -410.10979 0 1429056 -410.10979 -410.10979 -0.00040185165 -0.001230178 -0.0056381645 0.0056627876 -410.10979 0 Loop time of 0.663253 on 1 procs for 646 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.109764763 -410.109791507 -410.109791507 Force two-norm initial, final = 0.0558725 1.80716e-05 Force max component initial, final = 0.0403035 4.84828e-06 Final line search alpha, max atom move = 1 4.84828e-06 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58713 | 0.58713 | 0.58713 | 0.0 | 88.52 Neigh | 0.0048056 | 0.0048056 | 0.0048056 | 0.0 | 0.72 Comm | 0.016621 | 0.016621 | 0.016621 | 0.0 | 2.51 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00069022 | 0.00069022 | 0.00069022 | 0.0 | 0.10 Other | | 0.05388 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 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 : 1429056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429056 -410.12485 -410.12485 -66.962098 28.387757 -49.10592 -180.16813 -410.12485 0 1429100 -410.12501 -410.12501 6.0032359 -7.7054668 4.8839513 20.831223 -410.12501 0 1429200 -410.12502 -410.12502 -0.20140543 -1.2985536 0.481115 0.21322236 -410.12502 0 1429300 -410.12502 -410.12502 0.0097321396 0.38207326 -0.74882257 0.39594573 -410.12502 0 1429400 -410.12502 -410.12502 0.10091259 -0.026544706 -0.24296027 0.57224276 -410.12502 0 1429500 -410.12502 -410.12502 0.016521553 -0.075595079 0.14794847 -0.022788732 -410.12502 0 1429600 -410.12502 -410.12502 0.01381088 0.011451958 -0.0070204439 0.037001126 -410.12502 0 1429700 -410.12502 -410.12502 0.0014318222 0.0025852522 -0.010275719 0.011985933 -410.12502 0 1429800 -410.12502 -410.12502 0.00020010816 0.00021932033 0.00018863454 0.00019236961 -410.12502 0 1429900 -410.12502 -410.12502 5.6419818e-09 -3.0158299e-09 -1.0885956e-09 2.1030371e-08 -410.12502 0 1429919 -410.12502 -410.12502 -1.9437426e-09 -5.4596948e-10 -5.937311e-09 6.5205259e-10 -410.12502 0 Loop time of 0.809722 on 1 procs for 863 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 = -410.124850666 -410.125018534 -410.125018534 Force two-norm initial, final = 0.169734 8.16944e-12 Force max component initial, final = 0.154251 5.08299e-12 Final line search alpha, max atom move = 1 5.08299e-12 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70955 | 0.70955 | 0.70955 | 0.0 | 87.63 Neigh | 0.0075235 | 0.0075235 | 0.0075235 | 0.0 | 0.93 Comm | 0.021904 | 0.021904 | 0.021904 | 0.0 | 2.71 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.02 Modify | 0.00077486 | 0.00077486 | 0.00077486 | 0.0 | 0.10 Other | | 0.06981 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 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 : 1429919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429919 -410.15109 -410.15109 -56.859022 143.44053 -75.892058 -238.12554 -410.15109 0 1430000 -410.15147 -410.15147 -3.3911888 -2.8816344 3.2303916 -10.522324 -410.15147 0 1430100 -410.15148 -410.15148 -0.061486371 -0.21641824 0.11170796 -0.079748831 -410.15148 0 1430200 -410.15148 -410.15148 -0.0031683041 -0.005190325 -0.002782665 -0.0015319223 -410.15148 0 1430300 -410.15148 -410.15148 1.6312544e-05 0.0001539358 6.3927412e-05 -0.00016892558 -410.15148 0 1430400 -410.15148 -410.15148 8.6784598e-08 -1.8916583e-06 -2.6891015e-06 4.8411136e-06 -410.15148 0 1430500 -410.15148 -410.15148 -1.2585949e-09 -9.5990802e-09 -2.0313863e-09 7.8546818e-09 -410.15148 0 1430513 -410.15148 -410.15148 -8.2280836e-09 2.6296916e-09 -2.2100835e-08 -5.2131071e-09 -410.15148 0 Loop time of 0.601736 on 1 procs for 594 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.151085835 -410.151477292 -410.151477292 Force two-norm initial, final = 0.258929 2.01677e-11 Force max component initial, final = 0.20386 1.892e-11 Final line search alpha, max atom move = 1 1.892e-11 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52369 | 0.52369 | 0.52369 | 0.0 | 87.03 Neigh | 0.013299 | 0.013299 | 0.013299 | 0.0 | 2.21 Comm | 0.0156 | 0.0156 | 0.0156 | 0.0 | 2.59 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00053096 | 0.00053096 | 0.00053096 | 0.0 | 0.09 Other | | 0.04851 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 30 Dangerous builds = 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 : 1430513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430513 -410.18765 -410.18765 -92.863557 158.77609 -112.8077 -324.55906 -410.18765 0 1430600 -410.18839 -410.18839 -0.22575705 -0.74617565 -0.7879251 0.8568296 -410.18839 0 1430700 -410.18839 -410.18839 0.58839036 0.74124266 -0.094073583 1.118002 -410.18839 0 1430800 -410.18839 -410.18839 0.0024695245 0.33308582 -0.049811008 -0.27586624 -410.18839 0 1430900 -410.18839 -410.18839 -0.0058944662 0.16868969 -0.087569413 -0.098803671 -410.18839 0 1431000 -410.18839 -410.18839 -0.077182407 -0.064517581 -0.056456269 -0.11057337 -410.18839 0 1431100 -410.18839 -410.18839 0.0012580916 0.0030551258 0.0082494242 -0.0075302752 -410.18839 0 1431200 -410.18839 -410.18839 0.00020333985 -0.002694227 0.0046427953 -0.0013385488 -410.18839 0 1431300 -410.18839 -410.18839 -2.4129653e-07 -4.0197536e-06 -2.3184262e-06 5.6142901e-06 -410.18839 0 1431400 -410.18839 -410.18839 5.5804691e-09 -9.0427894e-09 6.55837e-09 1.9225827e-08 -410.18839 0 1431500 -410.18839 -410.18839 7.6881917e-10 3.5157048e-09 -5.8460564e-09 4.6368092e-09 -410.18839 0 1431600 -410.18839 -410.18839 -3.8332208e-09 -3.3333289e-09 -1.2580895e-09 -6.9082442e-09 -410.18839 0 1431635 -410.18839 -410.18839 -8.1431535e-10 -2.0564585e-10 -2.3959015e-11 -2.2133412e-09 -410.18839 0 Loop time of 1.29471 on 1 procs for 1122 steps with 116 atoms 79.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.18765499 -410.188394965 -410.188394965 Force two-norm initial, final = 0.342026 2.38446e-12 Force max component initial, final = 0.277836 1.89482e-12 Final line search alpha, max atom move = 1 1.89482e-12 Iterations, force evaluations = 1122 2244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1183 | 1.1183 | 1.1183 | 0.0 | 86.37 Neigh | 0.018677 | 0.018677 | 0.018677 | 0.0 | 1.44 Comm | 0.041779 | 0.041779 | 0.041779 | 0.0 | 3.23 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.0010326 | 0.0010326 | 0.0010326 | 0.0 | 0.08 Other | | 0.1148 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 42 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1431635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431635 -410.23349 -410.23349 -109.97374 212.11084 -142.55445 -399.4776 -410.23349 0 1431700 -410.23455 -410.23455 3.0667421 2.062379 4.0936714 3.0441758 -410.23455 0 1431800 -410.23457 -410.23457 0.8870398 -1.1882918 2.0503501 1.7990612 -410.23457 0 1431900 -410.23457 -410.23457 1.3287956 0.934841 0.22498296 2.826563 -410.23457 0 1432000 -410.23457 -410.23457 0.31167328 0.057471038 0.44600039 0.43154841 -410.23457 0 1432100 -410.23457 -410.23457 0.50223907 0.52093449 0.35131031 0.63447239 -410.23457 0 1432200 -410.23457 -410.23457 -0.14513615 -0.062054268 0.031249616 -0.4046038 -410.23457 0 1432300 -410.23457 -410.23457 -0.0093301439 0.0084134078 -0.032952667 -0.0034511722 -410.23457 0 1432376 -410.23457 -410.23457 -0.0010872207 0.003360609 -0.0003554186 -0.0062668526 -410.23457 0 Loop time of 0.849632 on 1 procs for 741 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.23349162 -410.234573577 -410.234573577 Force two-norm initial, final = 0.42706 6.65674e-06 Force max component initial, final = 0.341936 5.36462e-06 Final line search alpha, max atom move = 1 5.36462e-06 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71556 | 0.71556 | 0.71556 | 0.0 | 84.22 Neigh | 0.037966 | 0.037966 | 0.037966 | 0.0 | 4.47 Comm | 0.021285 | 0.021285 | 0.021285 | 0.0 | 2.51 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00072551 | 0.00072551 | 0.00072551 | 0.0 | 0.09 Other | | 0.07397 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 1432376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432376 -410.28422 -410.28422 -154.54799 264.31975 -179.19358 -548.77015 -410.28422 0 1432400 -410.28571 -410.28571 4.1135624 35.974057 -1.3933969 -22.239973 -410.28571 0 1432500 -410.28585 -410.28585 -4.0498 -2.23144 -3.8314378 -6.0865221 -410.28585 0 1432600 -410.28585 -410.28585 -0.7546377 -2.1390634 -0.25072436 0.12587469 -410.28585 0 1432700 -410.28585 -410.28585 0.002249124 0.27821155 -0.6557201 0.38425593 -410.28585 0 1432800 -410.28585 -410.28585 -0.17799273 -0.12527452 -0.13652423 -0.27217943 -410.28585 0 1432900 -410.28585 -410.28585 0.01450712 0.017105892 0.012327024 0.014088444 -410.28585 0 1433000 -410.28585 -410.28585 -0.00068535684 -0.0028926642 0.0057503617 -0.0049137681 -410.28585 0 1433100 -410.28585 -410.28585 0.00011401282 0.00013369533 0.00015005502 5.8288097e-05 -410.28585 0 1433200 -410.28585 -410.28585 1.1610423e-07 9.8738717e-08 2.9857379e-07 -4.8999813e-08 -410.28585 0 1433300 -410.28585 -410.28585 5.7948867e-09 4.1438861e-09 6.6930887e-09 6.5476853e-09 -410.28585 0 1433325 -410.28585 -410.28585 -5.0622937e-09 -4.9655601e-09 -4.2037953e-09 -6.0175256e-09 -410.28585 0 Loop time of 0.95479 on 1 procs for 949 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.284217292 -410.285846949 -410.285846949 Force two-norm initial, final = 0.564063 7.7597e-12 Force max component initial, final = 0.469675 5.15089e-12 Final line search alpha, max atom move = 1 5.15089e-12 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82512 | 0.82512 | 0.82512 | 0.0 | 86.42 Neigh | 0.023324 | 0.023324 | 0.023324 | 0.0 | 2.44 Comm | 0.026405 | 0.026405 | 0.026405 | 0.0 | 2.77 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.02 Modify | 0.00095558 | 0.00095558 | 0.00095558 | 0.0 | 0.10 Other | | 0.07877 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 1433325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433325 -410.33699 -410.33699 -171.44422 279.4091 -199.94464 -593.79711 -410.33699 0 1433400 -410.33879 -410.33879 32.620598 24.389698 31.294197 42.177899 -410.33879 0 1433500 -410.33882 -410.33882 0.24948879 0.20838796 0.59900679 -0.058928391 -410.33882 0 1433600 -410.33882 -410.33882 0.10904641 0.25720833 0.22699119 -0.15706029 -410.33882 0 1433700 -410.33882 -410.33882 -0.30862473 -0.6586887 -0.28343751 0.016252001 -410.33882 0 1433800 -410.33882 -410.33882 0.031053373 0.034324941 0.045890394 0.012944786 -410.33882 0 1433900 -410.33882 -410.33882 0.0019484378 0.0023803133 0.0011734196 0.0022915805 -410.33882 0 1434000 -410.33882 -410.33882 3.5431935e-05 4.2424525e-05 3.0734101e-06 6.0797869e-05 -410.33882 0 1434100 -410.33882 -410.33882 -1.7252969e-08 -1.6857362e-07 3.2094673e-08 8.4720041e-08 -410.33882 0 1434200 -410.33882 -410.33882 4.7724377e-09 -2.2829835e-09 6.4268509e-09 1.0173446e-08 -410.33882 0 1434296 -410.33882 -410.33882 -1.3830923e-08 -1.4571398e-08 -1.0607427e-08 -1.6313944e-08 -410.33882 0 Loop time of 0.91454 on 1 procs for 971 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.336988782 -410.338816175 -410.338816175 Force two-norm initial, final = 0.607588 2.12458e-11 Force max component initial, final = 0.508132 1.39625e-11 Final line search alpha, max atom move = 1 1.39625e-11 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78719 | 0.78719 | 0.78719 | 0.0 | 86.08 Neigh | 0.02353 | 0.02353 | 0.02353 | 0.0 | 2.57 Comm | 0.025457 | 0.025457 | 0.025457 | 0.0 | 2.78 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00089765 | 0.00089765 | 0.00089765 | 0.0 | 0.10 Other | | 0.07731 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 56 Dangerous builds = 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 : 1434296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434296 -410.38659 -410.38659 -157.83264 289.63406 -213.25925 -549.87272 -410.38659 0 1434300 -410.38719 -410.38719 -681.36976 -571.01514 -406.6373 -1066.4568 -410.38719 0 1434400 -410.3881 -410.3881 -36.979877 -34.964876 -53.494745 -22.480011 -410.3881 0 1434500 -410.3881 -410.3881 -0.2156497 0.77263876 -1.5550592 0.13547132 -410.3881 0 1434600 -410.38811 -410.38811 -0.34653078 -0.23916626 -0.45987749 -0.3405486 -410.38811 0 1434700 -410.38811 -410.38811 0.0059466151 0.011432294 -0.0029609873 0.0093685389 -410.38811 0 1434800 -410.38811 -410.38811 -5.4517401e-06 -0.00060004212 0.0002792642 0.0003044227 -410.38811 0 1434894 -410.38811 -410.38811 1.5207838e-07 8.4597601e-08 1.5057007e-07 2.2106747e-07 -410.38811 0 Loop time of 0.587462 on 1 procs for 598 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 = -410.38659169 -410.388105082 -410.388105082 Force two-norm initial, final = 0.580383 2.92667e-10 Force max component initial, final = 0.470465 1.8917e-10 Final line search alpha, max atom move = 1 1.8917e-10 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.489 | 0.489 | 0.489 | 0.0 | 83.24 Neigh | 0.032687 | 0.032687 | 0.032687 | 0.0 | 5.56 Comm | 0.017112 | 0.017112 | 0.017112 | 0.0 | 2.91 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.02 Modify | 0.00058961 | 0.00058961 | 0.00058961 | 0.0 | 0.10 Other | | 0.04796 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1434894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434894 -410.42531 -410.42531 -109.34873 289.4856 -217.12111 -400.41069 -410.42531 0 1434900 -410.42595 -410.42595 -9.1636553 -23.437123 -71.842677 67.788833 -410.42595 0 1435000 -410.4262 -410.4262 8.9321179 0.27266099 17.518503 9.0051892 -410.4262 0 1435100 -410.4262 -410.4262 0.56708468 -0.33802481 0.24197984 1.797299 -410.4262 0 1435200 -410.4262 -410.4262 0.10677075 -0.059189547 0.18477523 0.19472657 -410.4262 0 1435300 -410.4262 -410.4262 0.00512536 0.00017073531 0.0075294277 0.0076759169 -410.4262 0 1435349 -410.4262 -410.4262 0.0018510459 0.0034745295 0.00019424623 0.0018843619 -410.4262 0 Loop time of 0.483783 on 1 procs for 455 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.42531038 -410.426197215 -410.426197215 Force two-norm initial, final = 0.475011 3.57616e-06 Force max component initial, final = 0.342541 2.97125e-06 Final line search alpha, max atom move = 1 2.97125e-06 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40076 | 0.40076 | 0.40076 | 0.0 | 82.84 Neigh | 0.032017 | 0.032017 | 0.032017 | 0.0 | 6.62 Comm | 0.013014 | 0.013014 | 0.013014 | 0.0 | 2.69 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.0004034 | 0.0004034 | 0.0004034 | 0.0 | 0.08 Other | | 0.0375 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 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 : 1435349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435349 -410.44633 -410.44633 -58.525966 252.21725 -206.18988 -221.60526 -410.44633 0 1435400 -410.44664 -410.44664 -0.49462663 -6.4159749 4.3577755 0.57431953 -410.44664 0 1435500 -410.44664 -410.44664 -3.5890163 -2.4882212 -6.9701821 -1.3086456 -410.44664 0 1435600 -410.44665 -410.44665 15.485218 11.316056 18.541104 16.598495 -410.44665 0 1435700 -410.44665 -410.44665 0.69343798 0.81357116 0.58441945 0.68232333 -410.44665 0 1435800 -410.44665 -410.44665 -0.01359378 0.020263146 -0.036879638 -0.024164849 -410.44665 0 1435900 -410.44665 -410.44665 -0.00017311274 -0.00028419969 -0.00029402117 5.8882635e-05 -410.44665 0 1436000 -410.44665 -410.44665 1.2150311e-07 -9.0083944e-07 7.0833768e-08 1.194515e-06 -410.44665 0 1436100 -410.44665 -410.44665 2.1033471e-08 3.3292415e-08 -2.8672861e-08 5.848086e-08 -410.44665 0 1436200 -410.44665 -410.44665 -1.6221549e-08 -8.9953196e-09 -1.0620913e-08 -2.9048414e-08 -410.44665 0 1436300 -410.44665 -410.44665 -7.0237379e-10 -8.4774348e-10 -8.3182723e-10 -4.2755065e-10 -410.44665 0 1436314 -410.44665 -410.44665 -8.4852497e-10 -1.6803312e-09 -7.4372401e-10 -1.2151965e-10 -410.44665 0 Loop time of 0.927184 on 1 procs for 965 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 = -410.446332571 -410.446649487 -410.446649487 Force two-norm initial, final = 0.343136 2.0192e-12 Force max component initial, final = 0.215746 1.43694e-12 Final line search alpha, max atom move = 1 1.43694e-12 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81192 | 0.81192 | 0.81192 | 0.0 | 87.57 Neigh | 0.0084689 | 0.0084689 | 0.0084689 | 0.0 | 0.91 Comm | 0.025191 | 0.025191 | 0.025191 | 0.0 | 2.72 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.02 Modify | 0.00090408 | 0.00090408 | 0.00090408 | 0.0 | 0.10 Other | | 0.0805 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 18 Dangerous builds = 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 : 1436314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436314 -410.44523 -410.44523 0.76676362 203.30465 -199.78368 -1.2206809 -410.44523 0 1436400 -410.44528 -410.44528 -0.68970776 -2.0909488 2.7023247 -2.6804992 -410.44528 0 1436500 -410.44528 -410.44528 -0.92987879 -1.6264619 -0.99491628 -0.16825822 -410.44528 0 1436600 -410.44528 -410.44528 -0.28701622 -0.40969254 0.045475805 -0.49683194 -410.44528 0 1436700 -410.44528 -410.44528 -0.070589726 -0.10531497 -0.042394008 -0.064060203 -410.44528 0 1436800 -410.44528 -410.44528 0.0004009546 -0.0013792096 0.0070954412 -0.0045133678 -410.44528 0 1436900 -410.44528 -410.44528 9.270071e-05 0.0003194752 -0.00065020957 0.0006088365 -410.44528 0 1437000 -410.44528 -410.44528 3.6284132e-06 7.2075478e-06 2.0019727e-05 -1.6342035e-05 -410.44528 0 1437100 -410.44528 -410.44528 2.2943727e-08 3.387576e-08 4.2629747e-09 3.0692448e-08 -410.44528 0 1437200 -410.44528 -410.44528 1.3023842e-08 1.1495037e-08 7.7277723e-09 1.9848717e-08 -410.44528 0 1437217 -410.44528 -410.44528 -1.9055265e-09 3.4462895e-10 -2.2187306e-09 -3.8424779e-09 -410.44528 0 Loop time of 0.834799 on 1 procs for 903 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 = -410.445229602 -410.445279644 -410.445279644 Force two-norm initial, final = 0.244551 5.23014e-12 Force max component initial, final = 0.173898 3.28671e-12 Final line search alpha, max atom move = 1 3.28671e-12 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73484 | 0.73484 | 0.73484 | 0.0 | 88.03 Neigh | 0.0046167 | 0.0046167 | 0.0046167 | 0.0 | 0.55 Comm | 0.022336 | 0.022336 | 0.022336 | 0.0 | 2.68 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00084257 | 0.00084257 | 0.00084257 | 0.0 | 0.10 Other | | 0.072 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1437217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437217 -410.41973 -410.41973 78.049945 129.08536 -157.9686 263.03307 -410.41973 0 1437300 -410.42013 -410.42013 4.374232 -13.787428 3.5081982 23.401926 -410.42013 0 1437400 -410.42014 -410.42014 -0.13557063 -0.44838723 0.05459747 -0.012922141 -410.42014 0 1437498 -410.42014 -410.42014 -0.016477424 -0.0039191254 -0.026985379 -0.018527768 -410.42014 0 Loop time of 0.277139 on 1 procs for 281 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.419726978 -410.420136503 -410.420136503 Force two-norm initial, final = 0.296061 4.63166e-05 Force max component initial, final = 0.224988 2.30866e-05 Final line search alpha, max atom move = 1 2.30866e-05 Iterations, force evaluations = 281 562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22395 | 0.22395 | 0.22395 | 0.0 | 80.81 Neigh | 0.022717 | 0.022717 | 0.022717 | 0.0 | 8.20 Comm | 0.0083966 | 0.0083966 | 0.0083966 | 0.0 | 3.03 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.02 Modify | 0.00026441 | 0.00026441 | 0.00026441 | 0.0 | 0.10 Other | | 0.02176 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 48 Dangerous builds = 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 : 1437498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437498 -410.37066 -410.37066 187.92724 82.986666 -68.28815 549.08319 -410.37066 0 1437500 -410.37076 -410.37076 2.2926473 44.816992 60.914974 -98.854024 -410.37076 0 1437600 -410.37221 -410.37221 0.18350682 3.8339087 2.3173724 -5.6007606 -410.37221 0 1437700 -410.37221 -410.37221 -0.062696741 0.1105998 0.015969267 -0.31465929 -410.37221 0 1437799 -410.37221 -410.37221 0.0050218818 0.0045061114 0.01243617 -0.0018766362 -410.37221 0 Loop time of 0.30827 on 1 procs for 301 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.370661038 -410.37220998 -410.37220998 Force two-norm initial, final = 0.503993 2.67291e-05 Force max component initial, final = 0.469691 1.06404e-05 Final line search alpha, max atom move = 1 1.06404e-05 Iterations, force evaluations = 301 602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24665 | 0.24665 | 0.24665 | 0.0 | 80.01 Neigh | 0.027423 | 0.027423 | 0.027423 | 0.0 | 8.90 Comm | 0.0095427 | 0.0095427 | 0.0095427 | 0.0 | 3.10 Output | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.01 Modify | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.08 Other | | 0.02436 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 66 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1437799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437799 -410.30203 -410.30203 208.66406 -56.201079 -73.884411 756.07767 -410.30203 0 1437800 -410.30217 -410.30217 -257.35525 -302.7756 -301.97419 -167.31596 -410.30217 0 1437900 -410.30481 -410.30481 29.64669 12.681711 55.290522 20.967838 -410.30481 0 1438000 -410.30483 -410.30483 -0.081219324 -0.17438411 -0.26672773 0.19745386 -410.30483 0 1438100 -410.30483 -410.30483 0.58151055 1.0610771 -0.26863544 0.95208993 -410.30483 0 1438200 -410.30483 -410.30483 -0.0014155648 0.11125477 0.11300973 -0.22851119 -410.30483 0 1438300 -410.30483 -410.30483 -0.00036896709 -0.00057590306 -0.0021933773 0.0016623791 -410.30483 0 1438399 -410.30483 -410.30483 -7.9655871e-06 -2.0538063e-05 -1.2979207e-05 9.6205081e-06 -410.30483 0 Loop time of 0.600475 on 1 procs for 600 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.302029925 -410.304827215 -410.304827215 Force two-norm initial, final = 0.68603 2.33082e-08 Force max component initial, final = 0.646853 1.75767e-08 Final line search alpha, max atom move = 1 1.75767e-08 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49885 | 0.49885 | 0.49885 | 0.0 | 83.08 Neigh | 0.034774 | 0.034774 | 0.034774 | 0.0 | 5.79 Comm | 0.01753 | 0.01753 | 0.01753 | 0.0 | 2.92 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00053644 | 0.00053644 | 0.00053644 | 0.0 | 0.09 Other | | 0.04868 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 1438399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438399 -410.21931 -410.21931 276.66321 -122.93253 8.4304387 944.49171 -410.21931 0 1438400 -410.21952 -410.21952 -319.30587 -413.06086 -352.59034 -192.26641 -410.21952 0 1438500 -410.22354 -410.22354 1.2710954 7.3646555 -5.6280678 2.0766985 -410.22354 0 1438600 -410.22357 -410.22357 -2.8962349 -3.5027734 -2.0157602 -3.1701713 -410.22357 0 1438700 -410.22357 -410.22357 -0.41833599 -0.3150531 -0.56994534 -0.37000954 -410.22357 0 1438800 -410.22357 -410.22357 0.019969675 -0.02644179 0.13846812 -0.052117308 -410.22357 0 1438900 -410.22357 -410.22357 0.039443189 0.045881281 0.036090568 0.036357719 -410.22357 0 1439000 -410.22357 -410.22357 0.0002606196 0.0003724431 0.00019619448 0.00021322123 -410.22357 0 1439100 -410.22357 -410.22357 1.5944615e-05 0.00019337059 -0.00016542015 1.9883408e-05 -410.22357 0 1439200 -410.22357 -410.22357 4.927863e-08 7.2697233e-08 2.6093252e-08 4.9045406e-08 -410.22357 0 1439300 -410.22357 -410.22357 1.9244592e-09 8.1572013e-09 -3.4517599e-09 1.0679361e-09 -410.22357 0 1439310 -410.22357 -410.22357 1.7331271e-09 1.5807231e-09 2.096813e-10 3.4089769e-09 -410.22357 0 Loop time of 0.891739 on 1 procs for 911 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.219305611 -410.223568838 -410.223568838 Force two-norm initial, final = 0.856502 3.84266e-12 Force max component initial, final = 0.808184 2.91646e-12 Final line search alpha, max atom move = 1 2.91646e-12 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75684 | 0.75684 | 0.75684 | 0.0 | 84.87 Neigh | 0.034031 | 0.034031 | 0.034031 | 0.0 | 3.82 Comm | 0.025344 | 0.025344 | 0.025344 | 0.0 | 2.84 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.00084305 | 0.00084305 | 0.00084305 | 0.0 | 0.09 Other | | 0.07449 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 1439310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439310 -410.13062 -410.13062 293.7595 -173.38714 15.016206 1039.6494 -410.13062 0 1439400 -410.13552 -410.13552 -3.9080902 0.08862441 -0.75109049 -11.061804 -410.13552 0 1439500 -410.13553 -410.13553 -0.018095723 -0.88718193 1.7120886 -0.87919381 -410.13553 0 1439600 -410.13553 -410.13553 0.03341217 0.02265679 -0.31844717 0.39602689 -410.13553 0 1439700 -410.13553 -410.13553 -0.12136896 -0.22099778 0.0053001103 -0.14840921 -410.13553 0 1439800 -410.13553 -410.13553 -0.00015178619 0.00021168045 -0.00072489938 5.7860358e-05 -410.13553 0 1439889 -410.13553 -410.13553 4.2310604e-06 -9.6326204e-05 4.8858516e-05 6.0160869e-05 -410.13553 0 Loop time of 0.56867 on 1 procs for 579 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.130620542 -410.135528497 -410.135528497 Force two-norm initial, final = 0.946237 1.14002e-07 Force max component initial, final = 0.889825 8.24852e-08 Final line search alpha, max atom move = 1 8.24852e-08 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47573 | 0.47573 | 0.47573 | 0.0 | 83.66 Neigh | 0.028911 | 0.028911 | 0.028911 | 0.0 | 5.08 Comm | 0.016521 | 0.016521 | 0.016521 | 0.0 | 2.91 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00052381 | 0.00052381 | 0.00052381 | 0.0 | 0.09 Other | | 0.0469 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1439889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439889 -410.04128 -410.04128 294.39398 -203.28843 17.961964 1068.5084 -410.04128 0 1439900 -410.04549 -410.04549 -143.67913 -179.31925 -113.037 -138.68113 -410.04549 0 1440000 -410.04632 -410.04632 6.5719141 24.431664 6.5404421 -11.256363 -410.04632 0 1440100 -410.04634 -410.04634 -0.28407454 -0.21646457 -0.51612785 -0.11963121 -410.04634 0 1440200 -410.04634 -410.04634 0.053894596 0.063065687 0.011912126 0.086705975 -410.04634 0 1440300 -410.04634 -410.04634 -0.00033106833 0.00016535963 -0.0016495132 0.00049094853 -410.04634 0 1440400 -410.04634 -410.04634 -0.00011523437 -0.00012168274 -0.00014459851 -7.9421872e-05 -410.04634 0 1440500 -410.04634 -410.04634 -2.8140039e-08 -2.260654e-06 2.6932013e-06 -5.1696736e-07 -410.04634 0 1440536 -410.04634 -410.04634 -2.0670144e-06 -2.8856478e-06 -4.6597646e-07 -2.849419e-06 -410.04634 0 Loop time of 0.660403 on 1 procs for 647 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.041284381 -410.046339676 -410.046339676 Force two-norm initial, final = 0.975164 3.55088e-09 Force max component initial, final = 0.914757 2.47165e-09 Final line search alpha, max atom move = 1 2.47165e-09 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55059 | 0.55059 | 0.55059 | 0.0 | 83.37 Neigh | 0.034297 | 0.034297 | 0.034297 | 0.0 | 5.19 Comm | 0.019336 | 0.019336 | 0.019336 | 0.0 | 2.93 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00063443 | 0.00063443 | 0.00063443 | 0.0 | 0.10 Other | | 0.05542 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 1440536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440536 -409.95619 -409.95619 276.28091 -221.71519 17.355673 1033.2022 -409.95619 0 1440600 -409.96073 -409.96073 -6.3445884 0.86093156 -7.3552991 -12.539398 -409.96073 0 1440700 -409.96088 -409.96088 -0.34777664 -0.33943552 -0.64846374 -0.055430665 -409.96088 0 1440800 -409.96088 -409.96088 0.25479014 -0.0077305515 0.28457691 0.48752405 -409.96088 0 1440900 -409.96088 -409.96088 -0.007050078 0.19844877 0.24834471 -0.46794372 -409.96088 0 1440983 -409.96088 -409.96088 -0.012205683 -0.034296145 -0.00055630448 -0.0017645996 -409.96088 0 Loop time of 0.457708 on 1 procs for 447 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.956190907 -409.960877707 -409.960877707 Force two-norm initial, final = 0.946242 3.69654e-05 Force max component initial, final = 0.884764 2.93829e-05 Final line search alpha, max atom move = 1 2.93829e-05 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37316 | 0.37316 | 0.37316 | 0.0 | 81.53 Neigh | 0.033394 | 0.033394 | 0.033394 | 0.0 | 7.30 Comm | 0.013824 | 0.013824 | 0.013824 | 0.0 | 3.02 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.01 Modify | 0.00045013 | 0.00045013 | 0.00045013 | 0.0 | 0.10 Other | | 0.03682 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 1440983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440983 -409.88057 -409.88057 283.56331 -190.48249 8.5099721 1032.6624 -409.88057 0 1441000 -409.88428 -409.88428 -60.347533 -22.073957 -106.35949 -52.609151 -409.88428 0 1441100 -409.88488 -409.88488 -1.967391 -3.6162719 -4.0398843 1.7539832 -409.88488 0 1441200 -409.88488 -409.88488 0.1159062 -0.060832117 0.05197665 0.35657407 -409.88488 0 1441300 -409.88488 -409.88488 0.49158126 1.0990201 -0.029016788 0.40474049 -409.88488 0 1441400 -409.88488 -409.88488 0.048403818 0.050497617 0.039810453 0.054903384 -409.88488 0 1441500 -409.88488 -409.88488 0.00048603456 -0.00092916 -2.2169376e-05 0.002409433 -409.88488 0 1441567 -409.88488 -409.88488 -0.00071887159 -0.00085239931 -0.0015151693 0.0002109539 -409.88488 0 Loop time of 0.593828 on 1 procs for 584 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.880570661 -409.884883129 -409.884883129 Force two-norm initial, final = 0.935311 1.51148e-06 Force max component initial, final = 0.884543 1.29819e-06 Final line search alpha, max atom move = 1 1.29819e-06 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49377 | 0.49377 | 0.49377 | 0.0 | 83.15 Neigh | 0.032146 | 0.032146 | 0.032146 | 0.0 | 5.41 Comm | 0.017527 | 0.017527 | 0.017527 | 0.0 | 2.95 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00060463 | 0.00060463 | 0.00060463 | 0.0 | 0.10 Other | | 0.04967 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 71 Dangerous builds = 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 : 1441567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441567 -409.81696 -409.81696 260.42281 -185.99928 49.915707 917.35201 -409.81696 0 1441600 -409.82004 -409.82004 -6.7642031 -4.347784 -8.2094759 -7.7353495 -409.82004 0 1441700 -409.82027 -409.82027 -9.8886328 -10.861532 -12.16435 -6.6400158 -409.82027 0 1441800 -409.82028 -409.82028 -0.32540568 -0.046006195 -0.30856444 -0.62164642 -409.82028 0 1441900 -409.82028 -409.82028 -0.14849667 -0.18778559 0.058772119 -0.31647653 -409.82028 0 1442000 -409.82028 -409.82028 -0.015156649 -0.012305014 -0.017107502 -0.016057431 -409.82028 0 1442100 -409.82028 -409.82028 -3.6069832e-05 -0.00012564696 0.00012037596 -0.0001029385 -409.82028 0 1442200 -409.82028 -409.82028 -5.0071276e-06 1.2846337e-05 -1.7416995e-05 -1.0450725e-05 -409.82028 0 1442300 -409.82028 -409.82028 -2.0475274e-07 -1.6905679e-07 -1.9708923e-07 -2.4811222e-07 -409.82028 0 1442400 -409.82028 -409.82028 -3.1719495e-09 6.7008813e-09 -2.788549e-10 -1.5937875e-08 -409.82028 0 1442472 -409.82028 -409.82028 2.93194e-09 -4.2835964e-09 2.3099823e-09 1.0769434e-08 -409.82028 0 Loop time of 0.874969 on 1 procs for 905 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.816955454 -409.820280957 -409.820280957 Force two-norm initial, final = 0.833694 1.02183e-11 Force max component initial, final = 0.785994 9.22617e-12 Final line search alpha, max atom move = 1 9.22617e-12 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74658 | 0.74658 | 0.74658 | 0.0 | 85.33 Neigh | 0.028433 | 0.028433 | 0.028433 | 0.0 | 3.25 Comm | 0.024796 | 0.024796 | 0.024796 | 0.0 | 2.83 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.02 Modify | 0.00082779 | 0.00082779 | 0.00082779 | 0.0 | 0.09 Other | | 0.07417 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 62 Dangerous builds = 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 : 1442472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442472 -409.76472 -409.76472 182.54481 -158.32875 26.48253 679.48066 -409.76472 0 1442500 -409.76657 -409.76657 -6.310921 -38.797513 31.125898 -11.261148 -409.76657 0 1442600 -409.76671 -409.76671 -1.6339488 -7.6142867 4.3200043 -1.6075639 -409.76671 0 1442700 -409.76671 -409.76671 1.3721979 2.647765 -0.37469605 1.8435248 -409.76671 0 1442800 -409.76671 -409.76671 0.11744802 0.079981705 0.15755057 0.11481177 -409.76671 0 1442900 -409.76671 -409.76671 -0.045744975 -0.17770097 0.066465972 -0.02599993 -409.76671 0 1443000 -409.76671 -409.76671 0.0004751786 0.00099296317 0.00073614601 -0.00030357338 -409.76671 0 1443100 -409.76671 -409.76671 1.4825126e-07 2.0585473e-06 -3.8926868e-06 2.2788933e-06 -409.76671 0 1443200 -409.76671 -409.76671 -1.466924e-08 -8.9926768e-08 9.864843e-08 -5.2729383e-08 -409.76671 0 1443290 -409.76671 -409.76671 1.3323999e-09 1.6689736e-09 1.0035791e-09 1.324647e-09 -409.76671 0 Loop time of 0.783193 on 1 procs for 818 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.764718442 -409.766708324 -409.766708324 Force two-norm initial, final = 0.624062 2.74288e-12 Force max component initial, final = 0.582333 1.4308e-12 Final line search alpha, max atom move = 1 1.4308e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67696 | 0.67696 | 0.67696 | 0.0 | 86.44 Neigh | 0.016214 | 0.016214 | 0.016214 | 0.0 | 2.07 Comm | 0.021713 | 0.021713 | 0.021713 | 0.0 | 2.77 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00076628 | 0.00076628 | 0.00076628 | 0.0 | 0.10 Other | | 0.06739 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 37 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 : 1443290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443290 -409.72381 -409.72381 144.33715 -118.36766 22.534392 528.84471 -409.72381 0 1443300 -409.72478 -409.72478 128.73834 39.769792 366.39292 -19.947687 -409.72478 0 1443400 -409.72503 -409.72503 0.85276733 4.416442 -0.26464126 -1.5934987 -409.72503 0 1443500 -409.72503 -409.72503 0.15407216 1.6535713 -1.2688234 0.077468507 -409.72503 0 1443600 -409.72503 -409.72503 -1.1325803 -0.78151704 -1.9190962 -0.69712754 -409.72503 0 1443700 -409.72503 -409.72503 -0.044276432 -0.0095732314 -0.030198493 -0.093057571 -409.72503 0 1443800 -409.72503 -409.72503 0.0068411244 0.0072822981 0.0080950988 0.0051459765 -409.72503 0 1443900 -409.72503 -409.72503 -2.5710942e-05 -2.2253204e-05 -3.5350138e-05 -1.9529483e-05 -409.72503 0 1444000 -409.72503 -409.72503 7.1246081e-08 -1.2311226e-07 1.0881888e-07 2.2803162e-07 -409.72503 0 1444100 -409.72503 -409.72503 3.8759385e-08 1.1579467e-07 1.6061267e-08 -1.5577778e-08 -409.72503 0 1444200 -409.72503 -409.72503 1.0570161e-09 2.4739852e-10 -4.4823391e-09 7.4059888e-09 -409.72503 0 1444221 -409.72503 -409.72503 9.1550174e-09 8.6561398e-09 9.247772e-09 9.5611404e-09 -409.72503 0 Loop time of 0.887662 on 1 procs for 931 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.723813749 -409.725026609 -409.725026609 Force two-norm initial, final = 0.484818 1.38198e-11 Force max component initial, final = 0.45332 8.19516e-12 Final line search alpha, max atom move = 1 8.19516e-12 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76786 | 0.76786 | 0.76786 | 0.0 | 86.50 Neigh | 0.018578 | 0.018578 | 0.018578 | 0.0 | 2.09 Comm | 0.024428 | 0.024428 | 0.024428 | 0.0 | 2.75 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.02 Modify | 0.00083828 | 0.00083828 | 0.00083828 | 0.0 | 0.09 Other | | 0.07578 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 46 Dangerous builds = 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 : 1444221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444221 -409.69516 -409.69516 101.14313 -78.008424 15.022146 366.41568 -409.69516 0 1444300 -409.69575 -409.69575 -6.0547279 -23.414138 11.763754 -6.513799 -409.69575 0 1444400 -409.69575 -409.69575 -0.028600412 -0.74551693 0.28864748 0.37106821 -409.69575 0 1444500 -409.69575 -409.69575 0.20090717 0.23185479 0.085610106 0.28525661 -409.69575 0 1444600 -409.69575 -409.69575 -0.00081038165 0.0078988534 0.0052327508 -0.015562749 -409.69575 0 1444700 -409.69575 -409.69575 -7.0757224e-06 3.9839007e-05 -5.3523014e-05 -7.5431607e-06 -409.69575 0 1444751 -409.69575 -409.69575 2.0779472e-07 2.2948419e-07 2.6788033e-07 1.2601965e-07 -409.69575 0 Loop time of 0.511374 on 1 procs for 530 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.695157731 -409.695748609 -409.695748609 Force two-norm initial, final = 0.335224 4.40331e-10 Force max component initial, final = 0.314135 2.29681e-10 Final line search alpha, max atom move = 1 2.29681e-10 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4386 | 0.4386 | 0.4386 | 0.0 | 85.77 Neigh | 0.014677 | 0.014677 | 0.014677 | 0.0 | 2.87 Comm | 0.014373 | 0.014373 | 0.014373 | 0.0 | 2.81 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00051665 | 0.00051665 | 0.00051665 | 0.0 | 0.10 Other | | 0.04312 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 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 : 1444751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444751 -409.6794 -409.6794 82.78257 21.502004 8.15993 218.68578 -409.6794 0 1444800 -409.6796 -409.6796 -1.8086431 15.728819 -9.7787349 -11.376013 -409.6796 0 1444900 -409.67961 -409.67961 -0.95822189 -0.73040106 -0.81667963 -1.327585 -409.67961 0 1445000 -409.67961 -409.67961 -0.2142856 -0.3749329 -0.32108948 0.053165595 -409.67961 0 1445100 -409.67961 -409.67961 -0.56454514 -0.76185802 -0.20352609 -0.72825131 -409.67961 0 1445200 -409.67961 -409.67961 0.010150109 -0.27747782 -0.031604748 0.3395329 -409.67961 0 1445300 -409.67961 -409.67961 -0.0011638766 -0.00079579007 -0.00051736593 -0.0021784738 -409.67961 0 1445400 -409.67961 -409.67961 -9.251199e-05 -5.5771695e-05 -0.00011331549 -0.00010844878 -409.67961 0 1445500 -409.67961 -409.67961 -1.9348652e-06 -6.0859773e-06 1.0177669e-06 -7.3638532e-07 -409.67961 0 1445600 -409.67961 -409.67961 1.3333458e-09 2.1604552e-08 -1.1117344e-08 -6.4871703e-09 -409.67961 0 1445653 -409.67961 -409.67961 -4.4581164e-09 -9.8862873e-10 -3.0724071e-09 -9.3133133e-09 -409.67961 0 Loop time of 0.860854 on 1 procs for 902 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 = -409.679395189 -409.679611935 -409.679611935 Force two-norm initial, final = 0.19693 8.71636e-12 Force max component initial, final = 0.187504 7.98539e-12 Final line search alpha, max atom move = 1 7.98539e-12 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75049 | 0.75049 | 0.75049 | 0.0 | 87.18 Neigh | 0.0099814 | 0.0099814 | 0.0099814 | 0.0 | 1.16 Comm | 0.024036 | 0.024036 | 0.024036 | 0.0 | 2.79 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00081682 | 0.00081682 | 0.00081682 | 0.0 | 0.09 Other | | 0.07538 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19530 ave 19530 max 19530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19530 Ave neighs/atom = 168.362 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1445653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445653 -409.67727 -409.67727 21.348998 25.452921 -0.17523638 38.769309 -409.67727 0 1445700 -409.67729 -409.67729 -1.5461706 2.815481 -1.6957626 -5.7582301 -409.67729 0 1445800 -409.67729 -409.67729 0.083519416 -0.083828601 0.46449768 -0.13011083 -409.67729 0 1445900 -409.67729 -409.67729 0.0032980362 0.0016926476 0.0083947225 -0.0001932616 -409.67729 0 1446000 -409.67729 -409.67729 0.0003725642 0.00024779137 0.00076215726 0.00010774398 -409.67729 0 1446100 -409.67729 -409.67729 -1.9185444e-07 2.1768881e-07 -6.6397683e-07 -1.2927531e-07 -409.67729 0 1446200 -409.67729 -409.67729 1.2072557e-08 1.5305632e-08 -1.1251208e-09 2.2037159e-08 -409.67729 0 1446235 -409.67729 -409.67729 -1.8331412e-09 -4.3405714e-09 -8.9884073e-10 -2.6001144e-10 -409.67729 0 Loop time of 0.549783 on 1 procs for 582 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.677267521 -409.677287564 -409.677287564 Force two-norm initial, final = 0.043316 4.2557e-12 Force max component initial, final = 0.0332441 3.72199e-12 Final line search alpha, max atom move = 1 3.72199e-12 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48319 | 0.48319 | 0.48319 | 0.0 | 87.89 Neigh | 0.002418 | 0.002418 | 0.002418 | 0.0 | 0.44 Comm | 0.015004 | 0.015004 | 0.015004 | 0.0 | 2.73 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00053906 | 0.00053906 | 0.00053906 | 0.0 | 0.10 Other | | 0.0485 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 1446235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446235 -409.688 -409.688 -77.363744 -61.554579 -9.165148 -161.37151 -409.688 0 1446300 -409.68813 -409.68813 -7.2591249 -0.63203146 -10.705413 -10.43993 -409.68813 0 1446400 -409.68813 -409.68813 0.22427505 -0.039848747 -0.26562828 0.97830218 -409.68813 0 1446500 -409.68813 -409.68813 -0.012993847 -0.02599017 0.021699436 -0.034690807 -409.68813 0 1446600 -409.68813 -409.68813 -0.11171536 -0.24544623 -0.15401948 0.064319635 -409.68813 0 1446700 -409.68813 -409.68813 1.5296674e-05 -0.00057366181 -0.0009166219 0.0015361737 -409.68813 0 1446784 -409.68813 -409.68813 -1.2736382e-05 -1.1785224e-05 -1.25594e-05 -1.3864522e-05 -409.68813 0 Loop time of 0.632462 on 1 procs for 549 steps with 116 atoms 80.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.688004781 -409.688131675 -409.688131675 Force two-norm initial, final = 0.15442 2.2026e-08 Force max component initial, final = 0.138377 1.18886e-08 Final line search alpha, max atom move = 1 1.18886e-08 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52659 | 0.52659 | 0.52659 | 0.0 | 83.26 Neigh | 0.0077343 | 0.0077343 | 0.0077343 | 0.0 | 1.22 Comm | 0.021964 | 0.021964 | 0.021964 | 0.0 | 3.47 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.00051117 | 0.00051117 | 0.00051117 | 0.0 | 0.08 Other | | 0.07558 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 1446784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446784 -409.71234 -409.71234 -85.056973 60.013294 -15.320278 -299.86394 -409.71234 0 1446800 -409.7127 -409.7127 -22.326563 -62.523605 -5.7678517 1.3117659 -409.7127 0 1446900 -409.71276 -409.71276 1.7684615 1.8066257 -0.53509935 4.0338582 -409.71276 0 1447000 -409.71276 -409.71276 1.1578134 1.1277098 0.5977734 1.747957 -409.71276 0 1447100 -409.71276 -409.71276 -0.02761294 0.012913483 0.74219515 -0.83794745 -409.71276 0 1447200 -409.71276 -409.71276 -0.064484534 -0.073226578 -0.051554094 -0.06867293 -409.71276 0 1447300 -409.71276 -409.71276 -0.0078484002 -0.015798869 -0.0063388167 -0.0014075152 -409.71276 0 1447400 -409.71276 -409.71276 -0.00047185679 -6.4364286e-05 -0.00060397879 -0.0007472273 -409.71276 0 1447500 -409.71276 -409.71276 -1.2922822e-08 9.4760439e-07 -2.0729437e-07 -7.7907849e-07 -409.71276 0 1447600 -409.71276 -409.71276 4.1359765e-09 7.9723989e-09 -4.2019689e-09 8.6374994e-09 -409.71276 0 1447675 -409.71276 -409.71276 -1.899931e-09 -6.0900479e-09 1.049868e-09 -6.5961325e-10 -409.71276 0 Loop time of 0.990688 on 1 procs for 891 steps with 116 atoms 84.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.712344878 -409.712756391 -409.712756391 Force two-norm initial, final = 0.27369 8.5037e-12 Force max component initial, final = 0.257115 5.22112e-12 Final line search alpha, max atom move = 1 5.22112e-12 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86596 | 0.86596 | 0.86596 | 0.0 | 87.41 Neigh | 0.018512 | 0.018512 | 0.018512 | 0.0 | 1.87 Comm | 0.023324 | 0.023324 | 0.023324 | 0.0 | 2.35 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 0.08 Other | | 0.08192 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1447675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447675 -409.74895 -409.74895 -122.45783 103.40839 -21.103647 -449.67825 -409.74895 0 1447700 -409.7498 -409.7498 62.542983 110.32467 -21.500328 98.804605 -409.7498 0 1447800 -409.74987 -409.74987 -0.13320356 -0.28520078 -0.16864309 0.05423318 -409.74987 0 1447900 -409.74987 -409.74987 0.15769466 -0.060493884 1.1161777 -0.58259987 -409.74987 0 1448000 -409.74987 -409.74987 0.011758838 0.035729459 0.073558746 -0.074011691 -409.74987 0 1448100 -409.74987 -409.74987 -2.7983137e-06 -2.8121374e-05 2.3473513e-05 -3.7470805e-06 -409.74987 0 1448200 -409.74987 -409.74987 -1.2098193e-07 -6.4489315e-08 -1.1246909e-07 -1.8598739e-07 -409.74987 0 1448219 -409.74987 -409.74987 -2.8732578e-08 -3.9605095e-08 -2.88776e-08 -1.7715039e-08 -409.74987 0 Loop time of 0.603262 on 1 procs for 544 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.748947998 -409.749874664 -409.749874664 Force two-norm initial, final = 0.412494 5.24988e-11 Force max component initial, final = 0.385535 3.39485e-11 Final line search alpha, max atom move = 1 3.39485e-11 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51151 | 0.51151 | 0.51151 | 0.0 | 84.79 Neigh | 0.023176 | 0.023176 | 0.023176 | 0.0 | 3.84 Comm | 0.023387 | 0.023387 | 0.023387 | 0.0 | 3.88 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00050521 | 0.00050521 | 0.00050521 | 0.0 | 0.08 Other | | 0.04456 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 54 Dangerous builds = 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 : 1448219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448219 -409.79744 -409.79744 -158.71505 138.52458 -25.769103 -588.90064 -409.79744 0 1448300 -409.79902 -409.79902 -12.66325 23.042801 -26.212939 -34.819611 -409.79902 0 1448400 -409.79905 -409.79905 0.78070224 1.3281455 -1.6074682 2.6214294 -409.79905 0 1448500 -409.79905 -409.79905 0.19800229 0.42330887 -0.12832073 0.29901874 -409.79905 0 1448600 -409.79905 -409.79905 0.0024685878 -0.0036907638 -0.0041261522 0.015222679 -409.79905 0 1448700 -409.79905 -409.79905 -0.052961787 -0.044669478 -0.057609169 -0.056606715 -409.79905 0 1448787 -409.79905 -409.79905 0.0011814667 -0.0074754013 -0.0093999676 0.020419769 -409.79905 0 Loop time of 0.702244 on 1 procs for 568 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.79743592 -409.799046615 -409.799046615 Force two-norm initial, final = 0.540842 2.07074e-05 Force max component initial, final = 0.50483 1.75061e-05 Final line search alpha, max atom move = 1 1.75061e-05 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6017 | 0.6017 | 0.6017 | 0.0 | 85.68 Neigh | 0.031501 | 0.031501 | 0.031501 | 0.0 | 4.49 Comm | 0.017565 | 0.017565 | 0.017565 | 0.0 | 2.50 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00056839 | 0.00056839 | 0.00056839 | 0.0 | 0.08 Other | | 0.05081 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 73 Dangerous builds = 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 : 1448787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448787 -409.85708 -409.85708 -194.45276 164.20149 -30.132925 -717.42684 -409.85708 0 1448800 -409.85912 -409.85912 -14.82427 -15.033318 -31.792146 2.3526548 -409.85912 0 1448900 -409.85948 -409.85948 -2.1599235 16.64699 -5.8030578 -17.323703 -409.85948 0 1449000 -409.85949 -409.85949 3.6770138 2.0976367 6.0325 2.9009047 -409.85949 0 1449100 -409.85949 -409.85949 -0.18471349 -0.74634577 -0.26420961 0.4564149 -409.85949 0 1449200 -409.85949 -409.85949 2.3317425e-05 2.7925534e-05 1.4789683e-05 2.7237056e-05 -409.85949 0 1449300 -409.85949 -409.85949 -4.7840017e-06 -6.4262708e-06 -5.9717443e-06 -1.9539899e-06 -409.85949 0 1449375 -409.85949 -409.85949 -1.2458877e-08 -1.553056e-08 -1.824927e-08 -3.5968012e-09 -409.85949 0 Loop time of 0.694139 on 1 procs for 588 steps with 116 atoms 83.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.857078248 -409.859493962 -409.859493962 Force two-norm initial, final = 0.658255 2.1876e-11 Force max component initial, final = 0.614899 1.56385e-11 Final line search alpha, max atom move = 1 1.56385e-11 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57431 | 0.57431 | 0.57431 | 0.0 | 82.74 Neigh | 0.039132 | 0.039132 | 0.039132 | 0.0 | 5.64 Comm | 0.017433 | 0.017433 | 0.017433 | 0.0 | 2.51 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.02 Modify | 0.00056624 | 0.00056624 | 0.00056624 | 0.0 | 0.08 Other | | 0.06258 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 94 Dangerous builds = 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 : 1449375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449375 -409.92702 -409.92702 -196.93339 196.51688 18.93852 -806.25555 -409.92702 0 1449400 -409.92988 -409.92988 -96.059979 -62.346691 -162.2383 -63.594947 -409.92988 0 1449500 -409.93024 -409.93024 6.9690035 4.1071799 9.1178053 7.6820253 -409.93024 0 1449600 -409.93024 -409.93024 -1.0320372 -0.82936667 -2.8197842 0.55303939 -409.93024 0 1449700 -409.93024 -409.93024 -0.63280882 -0.75818107 -0.74582831 -0.39441709 -409.93024 0 1449800 -409.93024 -409.93024 -0.39353683 -0.57194444 -0.46800115 -0.14066489 -409.93024 0 1449900 -409.93024 -409.93024 -7.5203595e-05 0.00010447627 -0.00030298935 -2.7097702e-05 -409.93024 0 1450000 -409.93024 -409.93024 0.00016698907 0.00015465627 0.00035657568 -1.0264733e-05 -409.93024 0 1450066 -409.93024 -409.93024 7.4431393e-06 1.9655886e-06 1.6347248e-05 4.016581e-06 -409.93024 0 Loop time of 0.816569 on 1 procs for 691 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.927022969 -409.930243601 -409.930243601 Force two-norm initial, final = 0.742024 1.48887e-08 Force max component initial, final = 0.690889 1.40049e-08 Final line search alpha, max atom move = 1 1.40049e-08 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67704 | 0.67704 | 0.67704 | 0.0 | 82.91 Neigh | 0.03734 | 0.03734 | 0.03734 | 0.0 | 4.57 Comm | 0.036412 | 0.036412 | 0.036412 | 0.0 | 4.46 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00076342 | 0.00076342 | 0.00076342 | 0.0 | 0.09 Other | | 0.06487 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 87 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1450066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450066 -410.00788 -410.00788 -284.94144 147.78617 -20.193491 -982.41701 -410.00788 0 1450100 -410.01206 -410.01206 -55.082964 -29.765089 -3.9737667 -131.51004 -410.01206 0 1450200 -410.01237 -410.01237 7.002439 1.6050134 14.417827 4.9844766 -410.01237 0 1450300 -410.01237 -410.01237 -0.22683678 -0.47073367 -0.58614803 0.37637136 -410.01237 0 1450400 -410.01237 -410.01237 -0.64972406 -1.0366854 -0.37556838 -0.53691843 -410.01237 0 1450500 -410.01237 -410.01237 -0.0021492258 0.0067164871 -0.00358224 -0.0095819245 -410.01237 0 1450600 -410.01237 -410.01237 0.0015338132 0.00135917 0.0018667898 0.0013754798 -410.01237 0 1450700 -410.01237 -410.01237 -4.8837849e-06 -8.9865217e-05 -5.1887038e-05 0.0001271009 -410.01237 0 1450791 -410.01237 -410.01237 -4.9042313e-07 -4.8816674e-07 -5.6669406e-07 -4.1640857e-07 -410.01237 0 Loop time of 0.845561 on 1 procs for 725 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.007880222 -410.012371433 -410.012371433 Force two-norm initial, final = 0.886091 1.41228e-09 Force max component initial, final = 0.841636 4.85344e-10 Final line search alpha, max atom move = 1 4.85344e-10 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66689 | 0.66689 | 0.66689 | 0.0 | 78.87 Neigh | 0.063552 | 0.063552 | 0.063552 | 0.0 | 7.52 Comm | 0.024742 | 0.024742 | 0.024742 | 0.0 | 2.93 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00067043 | 0.00067043 | 0.00067043 | 0.0 | 0.08 Other | | 0.08956 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 91 Dangerous builds = 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 : 1450791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450791 -410.09673 -410.09673 -288.56618 172.21202 -19.442682 -1018.4679 -410.09673 0 1450800 -410.10043 -410.10043 171.50637 51.315558 619.09871 -155.89516 -410.10043 0 1450900 -410.1016 -410.1016 -2.986877 -4.3379098 1.0855452 -5.7082664 -410.1016 0 1451000 -410.10161 -410.10161 -1.4609185 -2.5904065 -0.31485944 -1.4774895 -410.10161 0 1451100 -410.10162 -410.10162 -1.7044836 -3.2965142 -1.9429044 0.1259677 -410.10162 0 1451200 -410.10162 -410.10162 -1.6953609 -0.87636916 -1.5463784 -2.6633351 -410.10162 0 1451300 -410.10162 -410.10162 -0.35210678 -0.45134926 -0.35874394 -0.24622713 -410.10162 0 1451400 -410.10162 -410.10162 -0.2036226 -0.22606992 -0.16577379 -0.2190241 -410.10162 0 1451500 -410.10162 -410.10162 -0.049411171 0.045128828 -0.027872212 -0.16549013 -410.10162 0 1451600 -410.10162 -410.10162 0.0017057599 -0.013685422 4.3736399e-05 0.018758965 -410.10162 0 1451700 -410.10162 -410.10162 -6.4886717e-05 0.00012670101 -0.00016628526 -0.00015507591 -410.10162 0 1451800 -410.10162 -410.10162 -2.1372065e-08 -2.1891007e-08 -4.2154151e-07 3.7931632e-07 -410.10162 0 1451900 -410.10162 -410.10162 -2.7000351e-10 -5.3196667e-09 -1.7945692e-09 6.3042253e-09 -410.10162 0 1451941 -410.10162 -410.10162 -2.083801e-09 -2.8827484e-10 -6.6509003e-09 6.8777216e-10 -410.10162 0 Loop time of 1.35709 on 1 procs for 1150 steps with 116 atoms 81.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.096733331 -410.101616886 -410.101616886 Force two-norm initial, final = 0.922261 6.18454e-12 Force max component initial, final = 0.872252 5.69462e-12 Final line search alpha, max atom move = 1 5.69462e-12 Iterations, force evaluations = 1150 2300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1509 | 1.1509 | 1.1509 | 0.0 | 84.81 Neigh | 0.057812 | 0.057812 | 0.057812 | 0.0 | 4.26 Comm | 0.032458 | 0.032458 | 0.032458 | 0.0 | 2.39 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.02 Modify | 0.0011244 | 0.0011244 | 0.0011244 | 0.0 | 0.08 Other | | 0.1146 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 84 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1451941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451941 -410.18717 -410.18717 -266.95619 168.2765 -0.8792847 -968.26579 -410.18717 0 1452000 -410.19177 -410.19177 -24.102469 -17.744509 -9.8106289 -44.752269 -410.19177 0 1452100 -410.19189 -410.19189 0.29184797 -2.2541326 -1.8150103 4.9446868 -410.19189 0 1452200 -410.19189 -410.19189 1.9962533 1.5274547 2.5502118 1.9110933 -410.19189 0 1452300 -410.19189 -410.19189 -0.090589697 0.094523616 -0.19702028 -0.16927243 -410.19189 0 1452400 -410.19189 -410.19189 -0.0083670289 -0.018122785 -0.0053939945 -0.0015843076 -410.19189 0 1452500 -410.19189 -410.19189 -0.00097354327 -0.0010124518 -0.00094587775 -0.00096230028 -410.19189 0 1452600 -410.19189 -410.19189 -3.0268403e-06 3.3108507e-05 -4.1302855e-05 -8.8617298e-07 -410.19189 0 1452700 -410.19189 -410.19189 -7.8345645e-08 -3.5698227e-07 2.352064e-07 -1.1326106e-07 -410.19189 0 1452722 -410.19189 -410.19189 -8.3972101e-08 -3.5381055e-07 9.0433029e-08 1.1461216e-08 -410.19189 0 Loop time of 0.899948 on 1 procs for 781 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.187166796 -410.191892031 -410.191892031 Force two-norm initial, final = 0.880553 3.13455e-10 Force max component initial, final = 0.82902 3.02779e-10 Final line search alpha, max atom move = 1 3.02779e-10 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75831 | 0.75831 | 0.75831 | 0.0 | 84.26 Neigh | 0.037803 | 0.037803 | 0.037803 | 0.0 | 4.20 Comm | 0.021454 | 0.021454 | 0.021454 | 0.0 | 2.38 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.00073647 | 0.00073647 | 0.00073647 | 0.0 | 0.08 Other | | 0.0815 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 70 Dangerous builds = 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 : 1452722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452722 -410.27347 -410.27347 -251.9504 144.26684 -31.379551 -868.73849 -410.27347 0 1452800 -410.27775 -410.27775 5.6904051 24.954847 -5.9740206 -1.9096116 -410.27775 0 1452900 -410.2778 -410.2778 0.23263537 0.028232705 0.84720914 -0.17753573 -410.2778 0 1453000 -410.2778 -410.2778 -0.2195308 1.3597992 -0.57106244 -1.4473292 -410.2778 0 1453100 -410.2778 -410.2778 0.050885762 0.096986301 0.052761635 0.0029093497 -410.2778 0 1453200 -410.2778 -410.2778 0.0014575046 0.0082699673 0.015082609 -0.018980063 -410.2778 0 1453300 -410.2778 -410.2778 7.9051921e-05 0.00096271912 -0.000498866 -0.00022669735 -410.2778 0 1453400 -410.2778 -410.2778 1.7152437e-05 2.8140006e-05 5.5879654e-05 -3.2562347e-05 -410.2778 0 1453500 -410.2778 -410.2778 1.3526141e-08 -2.1996486e-08 3.2666656e-08 2.9908252e-08 -410.2778 0 1453600 -410.2778 -410.2778 -4.2746002e-09 -3.0242411e-09 -3.5290627e-09 -6.270497e-09 -410.2778 0 1453612 -410.2778 -410.2778 -3.6278143e-09 -6.4391513e-09 -3.4921079e-09 -9.5218389e-10 -410.2778 0 Loop time of 1.01454 on 1 procs for 890 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.273468286 -410.277804844 -410.277804844 Force two-norm initial, final = 0.793566 6.48137e-12 Force max component initial, final = 0.743613 5.50897e-12 Final line search alpha, max atom move = 1 5.50897e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84273 | 0.84273 | 0.84273 | 0.0 | 83.06 Neigh | 0.034717 | 0.034717 | 0.034717 | 0.0 | 3.42 Comm | 0.025409 | 0.025409 | 0.025409 | 0.0 | 2.50 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.00083017 | 0.00083017 | 0.00083017 | 0.0 | 0.08 Other | | 0.1107 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 1453612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453612 -410.35021 -410.35021 -189.88123 103.77965 35.649854 -709.0732 -410.35021 0 1453700 -410.35313 -410.35313 -23.276647 -19.713818 22.50037 -72.616493 -410.35313 0 1453800 -410.35314 -410.35314 -2.0483268 -1.5605664 -1.5896822 -2.9947316 -410.35314 0 1453900 -410.35315 -410.35315 0.012294128 0.076313364 0.22674416 -0.26617515 -410.35315 0 1454000 -410.35315 -410.35315 0.0092278317 0.018925196 0.005711582 0.0030467174 -410.35315 0 1454100 -410.35315 -410.35315 0.00012105627 0.00010229377 0.00021389391 4.6981148e-05 -410.35315 0 1454200 -410.35315 -410.35315 7.965862e-05 5.652805e-05 -3.005228e-07 0.00018274833 -410.35315 0 1454300 -410.35315 -410.35315 -4.8637681e-07 -3.0673291e-06 7.3952142e-07 8.6867723e-07 -410.35315 0 1454400 -410.35315 -410.35315 1.5328496e-08 1.7494336e-08 1.4415563e-08 1.4075589e-08 -410.35315 0 1454472 -410.35315 -410.35315 5.4641232e-09 1.6747807e-09 1.8507053e-09 1.2866884e-08 -410.35315 0 Loop time of 0.958726 on 1 procs for 860 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.350208244 -410.353145612 -410.353145612 Force two-norm initial, final = 0.649842 1.16847e-11 Force max component initial, final = 0.606788 1.10129e-11 Final line search alpha, max atom move = 1 1.10129e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82562 | 0.82562 | 0.82562 | 0.0 | 86.12 Neigh | 0.029983 | 0.029983 | 0.029983 | 0.0 | 3.13 Comm | 0.022982 | 0.022982 | 0.022982 | 0.0 | 2.40 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00080132 | 0.00080132 | 0.00080132 | 0.0 | 0.08 Other | | 0.07918 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 1454472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454472 -410.40968 -410.40968 -151.01878 5.8759932 67.704349 -526.63668 -410.40968 0 1454500 -410.41132 -410.41132 -57.202694 -57.646483 -60.926692 -53.034908 -410.41132 0 1454600 -410.41145 -410.41145 -0.36603133 -0.96071913 0.11337088 -0.25074573 -410.41145 0 1454700 -410.41145 -410.41145 -0.25805479 -1.1557113 0.53617401 -0.15462711 -410.41145 0 1454800 -410.41145 -410.41145 -0.084333717 -0.013811877 -0.14057914 -0.098610132 -410.41145 0 1454900 -410.41145 -410.41145 -5.0074839e-05 -0.0014860651 0.00062669314 0.00070914741 -410.41145 0 1455000 -410.41145 -410.41145 -4.1143272e-07 -3.1928721e-05 -1.0951988e-05 4.1646411e-05 -410.41145 0 1455100 -410.41145 -410.41145 9.1622397e-09 -2.7853052e-08 -1.030861e-07 1.5842587e-07 -410.41145 0 1455200 -410.41145 -410.41145 2.1745682e-09 2.5439784e-09 4.2032321e-09 -2.2350602e-10 -410.41145 0 Loop time of 0.86265 on 1 procs for 728 steps with 116 atoms 81.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.409680579 -410.411446408 -410.411446408 Force two-norm initial, final = 0.483119 4.93042e-12 Force max component initial, final = 0.450593 3.59558e-12 Final line search alpha, max atom move = 1 3.59558e-12 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70008 | 0.70008 | 0.70008 | 0.0 | 81.15 Neigh | 0.041666 | 0.041666 | 0.041666 | 0.0 | 4.83 Comm | 0.02046 | 0.02046 | 0.02046 | 0.0 | 2.37 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.01 Modify | 0.00067687 | 0.00067687 | 0.00067687 | 0.0 | 0.08 Other | | 0.09964 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1455200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455200 -410.4478 -410.4478 -110.97608 -95.848706 108.14742 -345.22696 -410.4478 0 1455300 -410.4485 -410.4485 3.1044413 5.0858294 -2.9214017 7.1488963 -410.4485 0 1455400 -410.4485 -410.4485 2.1981447 1.0353998 4.2993065 1.2597278 -410.4485 0 1455500 -410.4485 -410.4485 1.2487172 2.8131563 0.81082446 0.12217079 -410.4485 0 1455600 -410.4485 -410.4485 0.29362626 0.30408953 0.32833791 0.24845135 -410.4485 0 1455700 -410.4485 -410.4485 0.42730666 0.19592261 0.42765571 0.65834166 -410.4485 0 1455800 -410.4485 -410.4485 -0.0075275377 -0.0094272711 -0.001567183 -0.011588159 -410.4485 0 1455900 -410.4485 -410.4485 0.0010358689 0.0021535841 0.0012810392 -0.00032701653 -410.4485 0 1456000 -410.4485 -410.4485 -1.7294006e-07 -8.1394072e-07 4.4317037e-07 -1.4804985e-07 -410.4485 0 1456100 -410.4485 -410.4485 -5.9522162e-09 -1.4332335e-09 -9.0815368e-09 -7.3418782e-09 -410.4485 0 1456171 -410.4485 -410.4485 -4.3303707e-09 -1.3380862e-08 5.3319979e-10 -1.434499e-10 -410.4485 0 Loop time of 1.04841 on 1 procs for 971 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.447795738 -410.448504622 -410.448504622 Force two-norm initial, final = 0.337097 1.17222e-11 Force max component initial, final = 0.295334 1.14462e-11 Final line search alpha, max atom move = 1 1.14462e-11 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89271 | 0.89271 | 0.89271 | 0.0 | 85.15 Neigh | 0.022836 | 0.022836 | 0.022836 | 0.0 | 2.18 Comm | 0.02718 | 0.02718 | 0.02718 | 0.0 | 2.59 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.00097847 | 0.00097847 | 0.00097847 | 0.0 | 0.09 Other | | 0.1045 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 44 Dangerous builds = 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 : 1456171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456171 -410.46028 -410.46028 -35.579212 -169.31833 175.11514 -112.53444 -410.46028 0 1456200 -410.46039 -410.46039 -5.9438952 -4.7926726 -2.878604 -10.160409 -410.46039 0 1456300 -410.46039 -410.46039 0.44635689 -2.6304578 1.776571 2.1929575 -410.46039 0 1456400 -410.46039 -410.46039 0.025587912 -0.083393622 0.693576 -0.53341864 -410.46039 0 1456500 -410.46039 -410.46039 -0.44471637 -0.31919343 -0.63983734 -0.37511835 -410.46039 0 1456600 -410.46039 -410.46039 0.0024166234 0.11555938 -0.021711134 -0.086598376 -410.46039 0 1456700 -410.46039 -410.46039 -0.047090882 -0.055176382 0.026130715 -0.11222698 -410.46039 0 1456800 -410.46039 -410.46039 -0.013993051 -0.011365616 -0.0053717791 -0.025241757 -410.46039 0 1456900 -410.46039 -410.46039 -0.012473755 -0.012403591 -0.012154577 -0.012863097 -410.46039 0 1457000 -410.46039 -410.46039 -4.6487863e-09 -1.2059261e-07 1.3304225e-07 -2.6395997e-08 -410.46039 0 1457006 -410.46039 -410.46039 -4.069096e-08 1.8894574e-08 -6.9248929e-08 -7.1718526e-08 -410.46039 0 Loop time of 0.744185 on 1 procs for 835 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.460279571 -410.460394501 -410.460394501 Force two-norm initial, final = 0.232577 1.92535e-10 Force max component initial, final = 0.149794 6.13498e-11 Final line search alpha, max atom move = 1 6.13498e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65197 | 0.65197 | 0.65197 | 0.0 | 87.61 Neigh | 0.0061145 | 0.0061145 | 0.0061145 | 0.0 | 0.82 Comm | 0.020564 | 0.020564 | 0.020564 | 0.0 | 2.76 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00073075 | 0.00073075 | 0.00073075 | 0.0 | 0.10 Other | | 0.06464 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 1457006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457006 -410.44798 -410.44798 34.130278 -242.41741 205.50901 139.29923 -410.44798 0 1457100 -410.44814 -410.44814 0.24667136 1.1676827 -0.38160108 -0.04606755 -410.44814 0 1457200 -410.44814 -410.44814 1.2561523 1.2197121 2.8058046 -0.25705993 -410.44814 0 1457300 -410.44814 -410.44814 0.19857266 0.43160774 0.91210267 -0.74799243 -410.44814 0 1457400 -410.44814 -410.44814 0.75924882 0.90249892 0.76478825 0.6104593 -410.44814 0 1457500 -410.44814 -410.44814 0.0012311237 -0.0096542101 -0.0069052172 0.020252798 -410.44814 0 1457600 -410.44814 -410.44814 -0.0017631869 -0.0018010557 -0.0017642865 -0.0017242186 -410.44814 0 1457663 -410.44814 -410.44814 -7.226779e-05 -2.6859952e-05 -8.4564949e-05 -0.00010537847 -410.44814 0 Loop time of 0.624767 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 = -410.447983769 -410.448144179 -410.448144179 Force two-norm initial, final = 0.299914 1.18988e-07 Force max component initial, final = 0.207359 9.01342e-08 Final line search alpha, max atom move = 1 9.01342e-08 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53957 | 0.53957 | 0.53957 | 0.0 | 86.36 Neigh | 0.011631 | 0.011631 | 0.011631 | 0.0 | 1.86 Comm | 0.017669 | 0.017669 | 0.017669 | 0.0 | 2.83 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.0006144 | 0.0006144 | 0.0006144 | 0.0 | 0.10 Other | | 0.05517 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 1457663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457663 -410.41556 -410.41556 50.2862 -302.47626 199.67081 253.66405 -410.41556 0 1457700 -410.41608 -410.41608 4.1425822 6.8954522 -1.3419417 6.874236 -410.41608 0 1457800 -410.4161 -410.4161 0.80836443 0.88800805 0.64948889 0.88759636 -410.4161 0 1457900 -410.4161 -410.4161 -0.10674295 0.2339632 -0.36213138 -0.19206066 -410.4161 0 1458000 -410.4161 -410.4161 -0.05204868 -0.051512775 -0.15428077 0.049647501 -410.4161 0 1458100 -410.4161 -410.4161 9.6704084e-06 0.00010936814 9.7678333e-05 -0.00017803525 -410.4161 0 1458200 -410.4161 -410.4161 6.7908189e-06 5.8278191e-06 7.6396981e-06 6.9049395e-06 -410.4161 0 1458300 -410.4161 -410.4161 1.5253467e-09 1.1996488e-09 1.3957364e-09 1.980655e-09 -410.4161 0 1458393 -410.4161 -410.4161 -9.3437912e-09 -1.8674601e-09 -4.4066271e-09 -2.1757286e-08 -410.4161 0 Loop time of 0.661731 on 1 procs for 730 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.415560272 -410.416100555 -410.416100555 Force two-norm initial, final = 0.389586 1.91051e-11 Force max component initial, final = 0.258739 1.86095e-11 Final line search alpha, max atom move = 1 1.86095e-11 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57404 | 0.57404 | 0.57404 | 0.0 | 86.75 Neigh | 0.011864 | 0.011864 | 0.011864 | 0.0 | 1.79 Comm | 0.018547 | 0.018547 | 0.018547 | 0.0 | 2.80 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.02 Modify | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 0.10 Other | | 0.05651 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 28 Dangerous builds = 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 : 1458393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458393 -410.36951 -410.36951 92.359988 -330.3417 203.88958 403.53209 -410.36951 0 1458400 -410.37033 -410.37033 -12.694217 11.879138 4.2068177 -54.168607 -410.37033 0 1458500 -410.37062 -410.37062 -14.802924 1.0404446 -25.258812 -20.190403 -410.37062 0 1458600 -410.37062 -410.37062 0.027278859 -0.021715565 -0.076178613 0.17973076 -410.37062 0 1458700 -410.37062 -410.37062 0.0028566638 0.074119032 -0.016355513 -0.049193528 -410.37062 0 1458800 -410.37062 -410.37062 -0.004801398 -0.011793205 -0.00043851733 -0.0021724713 -410.37062 0 1458900 -410.37062 -410.37062 -3.2324355e-07 -5.7782739e-06 6.9776509e-06 -2.1691076e-06 -410.37062 0 1458967 -410.37062 -410.37062 -9.0285943e-09 -6.5768579e-09 -2.5608753e-08 5.0998283e-09 -410.37062 0 Loop time of 0.543085 on 1 procs for 574 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.3695102 -410.37062055 -410.37062055 Force two-norm initial, final = 0.49712 3.00521e-11 Force max component initial, final = 0.3452 2.19054e-11 Final line search alpha, max atom move = 1 2.19054e-11 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4639 | 0.4639 | 0.4639 | 0.0 | 85.42 Neigh | 0.016996 | 0.016996 | 0.016996 | 0.0 | 3.13 Comm | 0.01563 | 0.01563 | 0.01563 | 0.0 | 2.88 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00050521 | 0.00050521 | 0.00050521 | 0.0 | 0.09 Other | | 0.04595 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 1458967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458967 -410.4155 -410.4155 -93.920713 -8.0171241 109.41276 -383.15778 -410.4155 0 1459000 -410.41643 -410.41643 -16.670736 -24.592759 -1.6024179 -23.817031 -410.41643 0 1459100 -410.41648 -410.41648 -1.1083875 -6.2776288 9.1096331 -6.1571668 -410.41648 0 1459200 -410.41648 -410.41648 3.8071062 4.5631216 10.511455 -3.6532585 -410.41648 0 1459300 -410.41649 -410.41649 0.27355353 -0.40127552 0.43549194 0.78644418 -410.41649 0 1459400 -410.41649 -410.41649 -0.015314664 0.06935042 -0.0080470963 -0.10724731 -410.41649 0 1459474 -410.41649 -410.41649 -0.0026061133 0.0063849614 -0.010658764 -0.0035445373 -410.41649 0 Loop time of 0.502755 on 1 procs for 507 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.415501998 -410.416486573 -410.416486573 Force two-norm initial, final = 0.362829 1.83842e-05 Force max component initial, final = 0.327801 9.11692e-06 Final line search alpha, max atom move = 1 9.11692e-06 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40567 | 0.40567 | 0.40567 | 0.0 | 80.69 Neigh | 0.040466 | 0.040466 | 0.040466 | 0.0 | 8.05 Comm | 0.015436 | 0.015436 | 0.015436 | 0.0 | 3.07 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00048828 | 0.00048828 | 0.00048828 | 0.0 | 0.10 Other | | 0.04062 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 95 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1459474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459474 -410.36753 -410.36753 99.055471 -346.47174 224.55549 419.08266 -410.36753 0 1459500 -410.36866 -410.36866 -6.0517646 -13.303841 21.844394 -26.695846 -410.36866 0 1459600 -410.36874 -410.36874 3.281105 3.3294531 5.4689437 1.0449182 -410.36874 0 1459700 -410.36874 -410.36874 -0.27435573 -0.55561751 -2.396369 2.1289193 -410.36874 0 1459800 -410.36874 -410.36874 -0.45965031 0.47396788 -0.38266739 -1.4702514 -410.36874 0 1459900 -410.36874 -410.36874 0.11759405 0.17126021 0.076165084 0.10535686 -410.36874 0 1460000 -410.36874 -410.36874 0.00052109352 0.00055290946 0.00076769964 0.00024267146 -410.36874 0 1460100 -410.36874 -410.36874 3.8334496e-05 -7.9881333e-06 8.0010612e-05 4.2981008e-05 -410.36874 0 1460200 -410.36874 -410.36874 1.1585929e-08 3.4402e-07 -1.9277964e-07 -1.1648257e-07 -410.36874 0 1460289 -410.36874 -410.36874 4.165855e-09 -1.5857665e-09 3.1707178e-09 1.0912614e-08 -410.36874 0 Loop time of 0.898338 on 1 procs for 815 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.367528586 -410.368740958 -410.368740958 Force two-norm initial, final = 0.521769 1.26886e-11 Force max component initial, final = 0.358501 9.33389e-12 Final line search alpha, max atom move = 1 9.33389e-12 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79037 | 0.79037 | 0.79037 | 0.0 | 87.98 Neigh | 0.013954 | 0.013954 | 0.013954 | 0.0 | 1.55 Comm | 0.020648 | 0.020648 | 0.020648 | 0.0 | 2.30 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00070381 | 0.00070381 | 0.00070381 | 0.0 | 0.08 Other | | 0.07251 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1460289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460289 -410.31704 -410.31704 120.15485 -320.88137 207.58193 473.76399 -410.31704 0 1460300 -410.31815 -410.31815 -28.701799 -23.190217 -49.968585 -12.946595 -410.31815 0 1460400 -410.31833 -410.31833 14.872396 36.120218 15.308473 -6.8115038 -410.31833 0 1460500 -410.31834 -410.31834 -1.1374326 -1.1094819 -1.6939256 -0.60889023 -410.31834 0 1460600 -410.31834 -410.31834 -0.041784967 -0.57358259 -0.071424844 0.51965254 -410.31834 0 1460700 -410.31834 -410.31834 -0.0055072114 -0.01549915 0.054839148 -0.055861632 -410.31834 0 1460800 -410.31834 -410.31834 -0.044977556 -0.080019671 -0.050277582 -0.0046354161 -410.31834 0 1460900 -410.31834 -410.31834 -6.1481254e-05 -0.00058707137 -0.0013917545 0.0017943822 -410.31834 0 1461000 -410.31834 -410.31834 0.0002560398 0.00026265506 0.00020130723 0.0003041571 -410.31834 0 1461100 -410.31834 -410.31834 -1.0840329e-07 1.6305631e-08 -1.9822143e-07 -1.4329407e-07 -410.31834 0 1461200 -410.31834 -410.31834 -9.8434272e-10 4.8501646e-10 2.3088968e-09 -5.7469415e-09 -410.31834 0 1461269 -410.31834 -410.31834 8.4242003e-10 3.4528288e-09 -4.1562795e-09 3.2307107e-09 -410.31834 0 Loop time of 1.09805 on 1 procs for 980 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.317044615 -410.318340555 -410.318340555 Force two-norm initial, final = 0.54084 6.12662e-12 Force max component initial, final = 0.405319 3.5557e-12 Final line search alpha, max atom move = 1 3.5557e-12 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95766 | 0.95766 | 0.95766 | 0.0 | 87.21 Neigh | 0.018812 | 0.018812 | 0.018812 | 0.0 | 1.71 Comm | 0.027905 | 0.027905 | 0.027905 | 0.0 | 2.54 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.0009675 | 0.0009675 | 0.0009675 | 0.0 | 0.09 Other | | 0.09252 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 1461269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461269 -410.26892 -410.26892 150.86543 -272.83263 196.36666 529.06227 -410.26892 0 1461300 -410.27016 -410.27016 -3.251976 -14.548809 21.582478 -16.789597 -410.27016 0 1461400 -410.27026 -410.27026 3.5814312 0.76002518 5.2537576 4.7305109 -410.27026 0 1461500 -410.27027 -410.27027 0.094271148 0.85186088 -0.66826474 0.099217304 -410.27027 0 1461600 -410.27027 -410.27027 0.14263648 -0.36336767 0.49499813 0.29627896 -410.27027 0 1461700 -410.27027 -410.27027 0.11107939 0.11330309 0.05912646 0.16080863 -410.27027 0 1461800 -410.27027 -410.27027 0.018678454 -0.0092099234 0.033997911 0.031247374 -410.27027 0 1461900 -410.27027 -410.27027 0.1948775 0.18174057 0.24039551 0.16249641 -410.27027 0 1462000 -410.27027 -410.27027 -0.0036811001 -0.13307702 -0.011417806 0.13345152 -410.27027 0 1462083 -410.27027 -410.27027 0.0010035478 0.00058468503 0.0016541428 0.00077181566 -410.27027 0 Loop time of 0.913526 on 1 procs for 814 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.268923252 -410.270266282 -410.270266282 Force two-norm initial, final = 0.555364 1.67337e-06 Force max component initial, final = 0.452674 1.41535e-06 Final line search alpha, max atom move = 1 1.41535e-06 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7453 | 0.7453 | 0.7453 | 0.0 | 81.59 Neigh | 0.030409 | 0.030409 | 0.030409 | 0.0 | 3.33 Comm | 0.030243 | 0.030243 | 0.030243 | 0.0 | 3.31 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00075865 | 0.00075865 | 0.00075865 | 0.0 | 0.08 Other | | 0.1067 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 72 Dangerous builds = 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 : 1462083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462083 -410.22753 -410.22753 152.92866 -174.66565 165.05603 468.39561 -410.22753 0 1462100 -410.22843 -410.22843 47.221886 42.554667 58.685019 40.425972 -410.22843 0 1462200 -410.22856 -410.22856 -0.9642957 -1.0956161 -0.75044948 -1.0468215 -410.22856 0 1462300 -410.22856 -410.22856 0.25121111 0.42530984 0.52382163 -0.19549814 -410.22856 0 1462400 -410.22856 -410.22856 0.041710802 0.04529282 0.032648497 0.047191089 -410.22856 0 1462500 -410.22856 -410.22856 -1.8009239e-05 -2.9612313e-05 -3.4490104e-05 1.0074702e-05 -410.22856 0 1462583 -410.22856 -410.22856 3.7509646e-07 -5.7410792e-06 -4.9431955e-06 1.1809564e-05 -410.22856 0 Loop time of 0.612725 on 1 procs for 500 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.227525066 -410.228563533 -410.228563533 Force two-norm initial, final = 0.468291 1.20225e-08 Force max component initial, final = 0.400818 1.01049e-08 Final line search alpha, max atom move = 1 1.01049e-08 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51825 | 0.51825 | 0.51825 | 0.0 | 84.58 Neigh | 0.031214 | 0.031214 | 0.031214 | 0.0 | 5.09 Comm | 0.019863 | 0.019863 | 0.019863 | 0.0 | 3.24 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00046325 | 0.00046325 | 0.00046325 | 0.0 | 0.08 Other | | 0.04283 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1462583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462583 -410.19606 -410.19606 122.85203 -120.75018 123.38131 365.92495 -410.19606 0 1462600 -410.19661 -410.19661 29.001764 43.71569 41.20861 2.0809917 -410.19661 0 1462700 -410.19669 -410.19669 2.7423435 -0.9157996 4.8460325 4.2967977 -410.19669 0 1462800 -410.19669 -410.19669 2.0699459 -0.608764 4.5176763 2.3009255 -410.19669 0 1462900 -410.19669 -410.19669 0.82804984 1.0416536 0.30651388 1.135982 -410.19669 0 1463000 -410.19669 -410.19669 -0.01958916 -0.71959081 -0.60807785 1.2689012 -410.19669 0 1463100 -410.19669 -410.19669 0.0013411573 0.006827427 0.0059378897 -0.008741845 -410.19669 0 1463200 -410.19669 -410.19669 0.00044638737 -0.00062215449 0.00046560493 0.0014957117 -410.19669 0 1463300 -410.19669 -410.19669 -5.879279e-07 -6.8241922e-06 3.1950372e-06 1.8653713e-06 -410.19669 0 1463400 -410.19669 -410.19669 7.1161589e-08 9.208287e-08 5.6769548e-08 6.4632348e-08 -410.19669 0 1463500 -410.19669 -410.19669 1.0042036e-08 3.6791936e-09 1.7246944e-08 9.1999711e-09 -410.19669 0 1463537 -410.19669 -410.19669 -4.6980753e-09 -1.0632392e-09 -6.5269888e-09 -6.5039977e-09 -410.19669 0 Loop time of 1.02709 on 1 procs for 954 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.196056629 -410.19669391 -410.19669391 Force two-norm initial, final = 0.360274 1.08325e-11 Force max component initial, final = 0.313171 5.58638e-12 Final line search alpha, max atom move = 1 5.58638e-12 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89957 | 0.89957 | 0.89957 | 0.0 | 87.58 Neigh | 0.010471 | 0.010471 | 0.010471 | 0.0 | 1.02 Comm | 0.023757 | 0.023757 | 0.023757 | 0.0 | 2.31 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.02 Modify | 0.00082183 | 0.00082183 | 0.00082183 | 0.0 | 0.08 Other | | 0.09228 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 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 : 1463537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463537 -410.17492 -410.17492 80.165301 -73.732525 74.697084 239.53134 -410.17492 0 1463600 -410.17519 -410.17519 20.660468 24.389355 13.094103 24.497947 -410.17519 0 1463700 -410.1752 -410.1752 0.25101284 -1.4232003 0.22035687 1.955882 -410.1752 0 1463800 -410.1752 -410.1752 -0.20383637 -0.17154389 -0.38336245 -0.056602761 -410.1752 0 1463900 -410.1752 -410.1752 -0.0010799965 -0.015224741 0.018169532 -0.0061847805 -410.1752 0 1464000 -410.1752 -410.1752 -1.0272523e-07 -8.3401784e-05 0.00010003628 -1.6942672e-05 -410.1752 0 1464100 -410.1752 -410.1752 2.7707329e-08 -1.6130411e-08 3.9742416e-08 5.9509981e-08 -410.1752 0 1464191 -410.1752 -410.1752 4.6463304e-09 8.932853e-09 3.8050432e-09 1.2010951e-09 -410.1752 0 Loop time of 0.775617 on 1 procs for 654 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.174924948 -410.175196462 -410.175196462 Force two-norm initial, final = 0.232845 9.40342e-12 Force max component initial, final = 0.205021 7.64682e-12 Final line search alpha, max atom move = 1 7.64682e-12 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68003 | 0.68003 | 0.68003 | 0.0 | 87.68 Neigh | 0.013477 | 0.013477 | 0.013477 | 0.0 | 1.74 Comm | 0.01789 | 0.01789 | 0.01789 | 0.0 | 2.31 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00059628 | 0.00059628 | 0.00059628 | 0.0 | 0.08 Other | | 0.06352 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1464191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464191 -410.16595 -410.16595 58.757688 24.590962 33.338621 118.34348 -410.16595 0 1464200 -410.16601 -410.16601 52.876577 21.428203 48.786873 88.414655 -410.16601 0 1464300 -410.16602 -410.16602 -1.0583145 0.60020657 -4.5881499 0.81299992 -410.16602 0 1464400 -410.16602 -410.16602 0.75333056 0.74264375 0.706999 0.81034893 -410.16602 0 1464500 -410.16602 -410.16602 -0.08935746 -0.15941057 -0.10129005 -0.0073717655 -410.16602 0 1464600 -410.16602 -410.16602 -0.11716514 -0.12721433 -0.009842692 -0.21443838 -410.16602 0 1464659 -410.16602 -410.16602 0.00010294262 -8.8643043e-05 -0.00097283699 0.0013703079 -410.16602 0 Loop time of 0.537274 on 1 procs for 468 steps with 116 atoms 82.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.165950621 -410.166021298 -410.166021298 Force two-norm initial, final = 0.112143 4.22597e-06 Force max component initial, final = 0.101301 1.17297e-06 Final line search alpha, max atom move = 1 1.17297e-06 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45139 | 0.45139 | 0.45139 | 0.0 | 84.01 Neigh | 0.019494 | 0.019494 | 0.019494 | 0.0 | 3.63 Comm | 0.023995 | 0.023995 | 0.023995 | 0.0 | 4.47 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.09 Other | | 0.04181 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 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 : 1464659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464659 -410.16863 -410.16863 -30.757175 -32.485464 -14.919119 -44.866941 -410.16863 0 1464700 -410.16865 -410.16865 3.2395731 5.3127989 0.7942432 3.6116773 -410.16865 0 1464800 -410.16865 -410.16865 1.5126341 3.2361397 1.5404937 -0.23873126 -410.16865 0 1464900 -410.16865 -410.16865 0.19003534 0.31803571 -1.0614154 1.3134857 -410.16865 0 1465000 -410.16865 -410.16865 -0.25268727 -0.31536939 0.296685 -0.73937743 -410.16865 0 1465100 -410.16865 -410.16865 -0.014885583 -0.068647522 -0.014115845 0.038106618 -410.16865 0 1465200 -410.16865 -410.16865 -0.00030051959 -0.00065576882 -0.00054447434 0.00029868441 -410.16865 0 1465209 -410.16865 -410.16865 0.00015011093 -0.00018419907 1.6067484e-06 0.00063292511 -410.16865 0 Loop time of 0.596507 on 1 procs for 550 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.168626923 -410.168652355 -410.168652355 Force two-norm initial, final = 0.0530791 5.78269e-07 Force max component initial, final = 0.0384074 5.41796e-07 Final line search alpha, max atom move = 1 5.41796e-07 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50339 | 0.50339 | 0.50339 | 0.0 | 84.39 Neigh | 0.0030749 | 0.0030749 | 0.0030749 | 0.0 | 0.52 Comm | 0.013972 | 0.013972 | 0.013972 | 0.0 | 2.34 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.05 Modify | 0.0091791 | 0.0091791 | 0.0091791 | 0.0 | 1.54 Other | | 0.06658 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1465209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465209 -410.18351 -410.18351 -63.400593 35.987072 -55.108124 -171.08073 -410.18351 0 1465300 -410.18367 -410.18367 2.5449729 5.0784415 3.1975487 -0.64107155 -410.18367 0 1465400 -410.18367 -410.18367 1.1774023 0.47761167 3.2045109 -0.1499157 -410.18367 0 1465500 -410.18367 -410.18367 3.6707268 2.6076741 3.0397388 5.3647674 -410.18367 0 1465600 -410.18367 -410.18367 0.32419787 0.42969646 -0.57976573 1.1226629 -410.18367 0 1465700 -410.18367 -410.18367 0.012217832 0.030626661 -0.00046625111 0.0064930852 -410.18367 0 1465800 -410.18367 -410.18367 -0.0014341209 -0.0009037396 -0.0019673347 -0.0014312883 -410.18367 0 1465900 -410.18367 -410.18367 2.0994879e-05 -0.00026907839 0.00010097839 0.00023108464 -410.18367 0 1466000 -410.18367 -410.18367 2.8372876e-09 9.7387622e-09 2.1431954e-09 -3.3700948e-09 -410.18367 0 1466073 -410.18367 -410.18367 -4.2967943e-10 -7.0368273e-09 -2.0585506e-09 7.8063397e-09 -410.18367 0 Loop time of 0.973859 on 1 procs for 864 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.183514353 -410.183672106 -410.183672106 Force two-norm initial, final = 0.164572 1.26136e-11 Force max component initial, final = 0.146446 6.6824e-12 Final line search alpha, max atom move = 1 6.6824e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86167 | 0.86167 | 0.86167 | 0.0 | 88.48 Neigh | 0.0071685 | 0.0071685 | 0.0071685 | 0.0 | 0.74 Comm | 0.03195 | 0.03195 | 0.03195 | 0.0 | 3.28 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.02 Modify | 0.00081086 | 0.00081086 | 0.00081086 | 0.0 | 0.08 Other | | 0.0721 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1466073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466073 -410.2091 -410.2091 -74.004953 146.95436 -92.667686 -276.30153 -410.2091 0 1466100 -410.20948 -410.20948 5.3917206 -2.5290614 11.299841 7.4043824 -410.20948 0 1466200 -410.20951 -410.20951 -1.5329164 -0.095631723 -3.6005085 -0.90260894 -410.20951 0 1466300 -410.20951 -410.20951 -0.00038445527 -0.036484613 0.20488216 -0.16955091 -410.20951 0 1466400 -410.20951 -410.20951 0.003527169 0.0029383087 0.005643562 0.0019996364 -410.20951 0 1466500 -410.20951 -410.20951 -6.0530403e-08 -1.2407427e-07 -1.1867882e-07 6.1161883e-08 -410.20951 0 1466600 -410.20951 -410.20951 4.5021301e-09 5.9312385e-09 6.9125491e-09 6.6260265e-10 -410.20951 0 1466629 -410.20951 -410.20951 1.4998108e-09 1.007103e-08 9.6809388e-10 -6.5396915e-09 -410.20951 0 Loop time of 0.662021 on 1 procs for 556 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.209104831 -410.209513797 -410.209513797 Force two-norm initial, final = 0.290247 1.11012e-11 Force max component initial, final = 0.236503 8.61885e-12 Final line search alpha, max atom move = 1 8.61885e-12 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56687 | 0.56687 | 0.56687 | 0.0 | 85.63 Neigh | 0.031215 | 0.031215 | 0.031215 | 0.0 | 4.72 Comm | 0.015667 | 0.015667 | 0.015667 | 0.0 | 2.37 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00052214 | 0.00052214 | 0.00052214 | 0.0 | 0.08 Other | | 0.0476 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1466629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466629 -410.24453 -410.24453 -139.82599 105.76326 -145.50612 -379.73511 -410.24453 0 1466700 -410.24538 -410.24538 -4.3049521 -4.4808675 2.7068058 -11.140795 -410.24538 0 1466800 -410.2454 -410.2454 0.49437699 0.25566833 -0.14548458 1.3729472 -410.2454 0 1466900 -410.2454 -410.2454 -1.6921314 -0.99179311 -2.2919939 -1.7926071 -410.2454 0 1467000 -410.2454 -410.2454 0.18258237 0.15908539 0.24044713 0.1482146 -410.2454 0 1467100 -410.2454 -410.2454 0.00073936965 -0.00033836395 0.0087070106 -0.0061505377 -410.2454 0 1467200 -410.2454 -410.2454 1.4736333e-05 -0.00017937777 0.00010559803 0.00011798874 -410.2454 0 1467300 -410.2454 -410.2454 1.9613375e-06 -3.2023221e-06 -4.8391841e-06 1.3925519e-05 -410.2454 0 1467400 -410.2454 -410.2454 -1.1244522e-07 -1.38675e-07 -1.0840476e-07 -9.0255879e-08 -410.2454 0 1467460 -410.2454 -410.2454 2.6527362e-08 5.4396063e-09 3.4519448e-08 3.9623031e-08 -410.2454 0 Loop time of 0.946086 on 1 procs for 831 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.244534921 -410.245397069 -410.245397069 Force two-norm initial, final = 0.377089 4.64792e-11 Force max component initial, final = 0.325015 3.3915e-11 Final line search alpha, max atom move = 1 3.3915e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81291 | 0.81291 | 0.81291 | 0.0 | 85.92 Neigh | 0.017346 | 0.017346 | 0.017346 | 0.0 | 1.83 Comm | 0.041659 | 0.041659 | 0.041659 | 0.0 | 4.40 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.0007205 | 0.0007205 | 0.0007205 | 0.0 | 0.08 Other | | 0.07329 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1467460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467460 -410.28837 -410.28837 -87.615333 261.72645 -158.15245 -366.42001 -410.28837 0 1467500 -410.28926 -410.28926 -1.9989887 -3.5557646 -2.708799 0.26759739 -410.28926 0 1467600 -410.28929 -410.28929 2.1434995 -3.8015456 4.5119414 5.7201026 -410.28929 0 1467700 -410.28929 -410.28929 0.021160168 0.097383137 -0.019773616 -0.014129016 -410.28929 0 1467800 -410.28929 -410.28929 -0.00068611211 -0.00077267054 -0.00062606333 -0.00065960245 -410.28929 0 1467830 -410.28929 -410.28929 0.003634633 0.0037019827 0.0035134627 0.0036884535 -410.28929 0 Loop time of 0.429237 on 1 procs for 370 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.288373075 -410.289294795 -410.289294795 Force two-norm initial, final = 0.426878 5.41961e-06 Force max component initial, final = 0.313576 3.16722e-06 Final line search alpha, max atom move = 1 3.16722e-06 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36169 | 0.36169 | 0.36169 | 0.0 | 84.26 Neigh | 0.018726 | 0.018726 | 0.018726 | 0.0 | 4.36 Comm | 0.010458 | 0.010458 | 0.010458 | 0.0 | 2.44 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.02 Modify | 0.00033736 | 0.00033736 | 0.00033736 | 0.0 | 0.08 Other | | 0.03795 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 44 Dangerous builds = 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 : 1467830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467830 -410.33589 -410.33589 -106.70562 296.748 -191.49894 -425.36593 -410.33589 0 1467900 -410.33717 -410.33717 2.3861135 -3.963888 8.3945744 2.7276542 -410.33717 0 1468000 -410.3372 -410.3372 0.75745713 -0.78238853 1.9906934 1.0640665 -410.3372 0 1468100 -410.3372 -410.3372 -0.055986739 -0.43498496 -0.15605592 0.42308066 -410.3372 0 1468200 -410.3372 -410.3372 -0.19103058 -1.2213831 -0.51483762 1.163129 -410.3372 0 1468300 -410.3372 -410.3372 -0.14204511 -0.13408842 -0.24409518 -0.047951726 -410.3372 0 1468400 -410.3372 -410.3372 -0.0015575028 -0.00033818012 -0.016311492 0.011977163 -410.3372 0 1468500 -410.3372 -410.3372 0.0038962744 0.023259372 -0.00025525034 -0.011315298 -410.3372 0 1468600 -410.3372 -410.3372 0.00025269024 -0.00067346008 -0.0023873862 0.003818917 -410.3372 0 1468700 -410.3372 -410.3372 2.4474136e-06 1.3104516e-05 4.8208147e-06 -1.058309e-05 -410.3372 0 1468800 -410.3372 -410.3372 -1.7642926e-09 -4.6490313e-09 4.0582967e-09 -4.7021431e-09 -410.3372 0 1468808 -410.3372 -410.3372 -1.6681617e-08 -1.8712886e-08 -1.2305058e-08 -1.9026908e-08 -410.3372 0 Loop time of 1.12829 on 1 procs for 978 steps with 116 atoms 81.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.33589089 -410.337203847 -410.337203847 Force two-norm initial, final = 0.492401 2.73997e-11 Force max component initial, final = 0.363993 1.62837e-11 Final line search alpha, max atom move = 1 1.62837e-11 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95645 | 0.95645 | 0.95645 | 0.0 | 84.77 Neigh | 0.050698 | 0.050698 | 0.050698 | 0.0 | 4.49 Comm | 0.026181 | 0.026181 | 0.026181 | 0.0 | 2.32 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00089931 | 0.00089931 | 0.00089931 | 0.0 | 0.08 Other | | 0.09389 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 1468808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468808 -410.38434 -410.38434 -142.69501 307.15834 -228.10565 -507.13771 -410.38434 0 1468900 -410.38576 -410.38576 -19.613028 -34.553084 -2.7323346 -21.553664 -410.38576 0 1469000 -410.38579 -410.38579 -1.8010738 -3.2860698 -4.232594 2.1154424 -410.38579 0 1469100 -410.38579 -410.38579 -0.4135358 -1.7881159 -2.1281569 2.6756655 -410.38579 0 1469200 -410.38579 -410.38579 0.027494287 -0.088805096 0.25270775 -0.081419795 -410.38579 0 1469300 -410.38579 -410.38579 0.036483659 0.097089095 0.06388198 -0.051520098 -410.38579 0 1469400 -410.38579 -410.38579 0.012224513 0.024459107 0.0034684918 0.0087459406 -410.38579 0 1469429 -410.38579 -410.38579 -0.0037813772 -0.0058534129 -0.0016033499 -0.0038873689 -410.38579 0 Loop time of 0.60481 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 = -410.384344341 -410.385793622 -410.385793622 Force two-norm initial, final = 0.561533 6.54207e-06 Force max component initial, final = 0.43391 5.0061e-06 Final line search alpha, max atom move = 1 5.0061e-06 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4948 | 0.4948 | 0.4948 | 0.0 | 81.81 Neigh | 0.04283 | 0.04283 | 0.04283 | 0.0 | 7.08 Comm | 0.018086 | 0.018086 | 0.018086 | 0.0 | 2.99 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00052547 | 0.00052547 | 0.00052547 | 0.0 | 0.09 Other | | 0.04845 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 1469429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469429 -410.42771 -410.42771 -132.5702 313.31445 -246.79954 -464.22552 -410.42771 0 1469500 -410.42884 -410.42884 3.6669613 8.1878391 -1.26366 4.0767048 -410.42884 0 1469600 -410.42885 -410.42885 -0.35912379 -0.17800784 0.87557372 -1.7749373 -410.42885 0 1469700 -410.42886 -410.42886 -0.7599125 -0.61289103 -1.3860722 -0.28077427 -410.42886 0 1469800 -410.42886 -410.42886 0.0036622891 -0.28480112 0.67147395 -0.37568597 -410.42886 0 1469900 -410.42886 -410.42886 -0.0029459042 -0.008222987 0.0030932364 -0.0037079619 -410.42886 0 1469976 -410.42886 -410.42886 -4.0239358e-06 0.0001446621 -0.00023815913 8.1425217e-05 -410.42886 0 Loop time of 0.51533 on 1 procs for 547 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 = -410.427710085 -410.428855251 -410.428855251 Force two-norm initial, final = 0.53861 2.48964e-07 Force max component initial, final = 0.397137 2.03755e-07 Final line search alpha, max atom move = 1 2.03755e-07 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43377 | 0.43377 | 0.43377 | 0.0 | 84.17 Neigh | 0.023653 | 0.023653 | 0.023653 | 0.0 | 4.59 Comm | 0.015031 | 0.015031 | 0.015031 | 0.0 | 2.92 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00045061 | 0.00045061 | 0.00045061 | 0.0 | 0.09 Other | | 0.04234 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 52 Dangerous builds = 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 : 1469976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469976 -410.45819 -410.45819 -87.193594 303.82127 -248.07175 -317.3303 -410.45819 0 1470000 -410.45871 -410.45871 -21.040354 -0.069403315 -90.141724 27.090064 -410.45871 0 1470100 -410.45878 -410.45878 0.54244518 1.4984755 0.42921572 -0.30035563 -410.45878 0 1470200 -410.45879 -410.45879 -0.30167717 0.14553407 -0.29165548 -0.7589101 -410.45879 0 1470300 -410.45879 -410.45879 0.0094800218 0.017476116 -0.010276067 0.021240017 -410.45879 0 1470400 -410.45879 -410.45879 -5.2364227e-07 0.00010235361 3.5181935e-05 -0.00013910647 -410.45879 0 1470500 -410.45879 -410.45879 -1.5118869e-06 -1.7386636e-06 -1.4137639e-06 -1.3832331e-06 -410.45879 0 1470600 -410.45879 -410.45879 4.9016237e-09 1.5072912e-08 -3.6705689e-09 3.3025276e-09 -410.45879 0 1470643 -410.45879 -410.45879 -1.2581027e-09 -1.8177825e-08 -2.0135026e-09 1.641702e-08 -410.45879 0 Loop time of 0.634685 on 1 procs for 667 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.458185677 -410.458785654 -410.458785654 Force two-norm initial, final = 0.440776 2.20957e-11 Force max component initial, final = 0.271441 1.55435e-11 Final line search alpha, max atom move = 1 1.55435e-11 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54143 | 0.54143 | 0.54143 | 0.0 | 85.31 Neigh | 0.021767 | 0.021767 | 0.021767 | 0.0 | 3.43 Comm | 0.018033 | 0.018033 | 0.018033 | 0.0 | 2.84 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00059485 | 0.00059485 | 0.00059485 | 0.0 | 0.09 Other | | 0.05274 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1470643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470643 -410.46937 -410.46937 -69.445668 245.50157 -249.93977 -203.8988 -410.46937 0 1470700 -410.46957 -410.46957 1.8281278 0.5831431 1.015228 3.8860123 -410.46957 0 1470800 -410.46958 -410.46958 0.29372846 0.17821025 0.47775182 0.2252233 -410.46958 0 1470900 -410.46958 -410.46958 -0.013483983 0.067712683 0.030938577 -0.13910321 -410.46958 0 1471000 -410.46958 -410.46958 3.5838226e-05 -0.0014614324 0.0092358731 -0.007666926 -410.46958 0 1471100 -410.46958 -410.46958 -8.030456e-07 -1.1741435e-05 -1.050387e-05 1.9836169e-05 -410.46958 0 1471200 -410.46958 -410.46958 1.0387434e-08 -6.1774793e-08 9.5879159e-08 -2.9420637e-09 -410.46958 0 1471300 -410.46958 -410.46958 2.5952091e-09 1.1491666e-10 2.2268982e-10 7.4480208e-09 -410.46958 0 1471316 -410.46958 -410.46958 -8.000275e-10 -2.7851298e-09 -3.3325345e-09 3.7175818e-09 -410.46958 0 Loop time of 0.612461 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 = -410.469371523 -410.469575691 -410.469575691 Force two-norm initial, final = 0.3492 5.13573e-12 Force max component initial, final = 0.213781 3.17992e-12 Final line search alpha, max atom move = 1 3.17992e-12 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53318 | 0.53318 | 0.53318 | 0.0 | 87.06 Neigh | 0.011494 | 0.011494 | 0.011494 | 0.0 | 1.88 Comm | 0.016555 | 0.016555 | 0.016555 | 0.0 | 2.70 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00053072 | 0.00053072 | 0.00053072 | 0.0 | 0.09 Other | | 0.05057 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1471316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471316 -410.45766 -410.45766 59.782177 226.24533 -212.4093 165.51051 -410.45766 0 1471400 -410.45792 -410.45792 3.4895247 6.5471741 -5.5838411 9.5052411 -410.45792 0 1471500 -410.45793 -410.45793 5.417805 3.7245679 14.380031 -1.8511841 -410.45793 0 1471600 -410.45793 -410.45793 0.58958146 0.33425143 1.3765727 0.057920269 -410.45793 0 1471700 -410.45793 -410.45793 0.7555719 0.3976692 0.75147288 1.1175736 -410.45793 0 1471800 -410.45793 -410.45793 -0.11354696 0.32239726 -0.16245469 -0.50058345 -410.45793 0 1471900 -410.45793 -410.45793 0.21561377 0.31991951 0.42672115 -0.099799369 -410.45793 0 1472000 -410.45793 -410.45793 0.081621341 0.25163634 -0.056920634 0.050148322 -410.45793 0 1472100 -410.45793 -410.45793 -6.225527e-05 -6.970645e-05 -0.00014004566 2.29863e-05 -410.45793 0 1472200 -410.45793 -410.45793 -6.5895098e-08 -8.8120903e-08 1.8113477e-07 -2.9069916e-07 -410.45793 0 1472300 -410.45793 -410.45793 -2.1895528e-09 9.838187e-10 -6.5377755e-09 -1.0147015e-09 -410.45793 0 1472374 -410.45793 -410.45793 -3.9826878e-10 -3.5222478e-10 -1.3192097e-09 4.7662817e-10 -410.45793 0 Loop time of 0.947121 on 1 procs for 1058 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.457663629 -410.457930423 -410.457930423 Force two-norm initial, final = 0.30516 1.96422e-12 Force max component initial, final = 0.193503 1.12856e-12 Final line search alpha, max atom move = 1 1.12856e-12 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82544 | 0.82544 | 0.82544 | 0.0 | 87.15 Neigh | 0.014914 | 0.014914 | 0.014914 | 0.0 | 1.57 Comm | 0.026098 | 0.026098 | 0.026098 | 0.0 | 2.76 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00087857 | 0.00087857 | 0.00087857 | 0.0 | 0.09 Other | | 0.07963 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 37 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 : 1472374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472374 -410.42153 -410.42153 132.1139 147.10347 -182.22983 431.46806 -410.42153 0 1472400 -410.42234 -410.42234 8.9322986 31.240172 -35.764058 31.320782 -410.42234 0 1472500 -410.42242 -410.42242 11.336841 18.824409 21.161726 -5.975613 -410.42242 0 1472600 -410.42242 -410.42242 -0.10833185 -0.25241256 -0.057536831 -0.015046157 -410.42242 0 1472700 -410.42242 -410.42242 -0.041458291 -0.025081512 -0.072664123 -0.026629237 -410.42242 0 1472800 -410.42242 -410.42242 -0.0017885403 0.0050466818 0.0025326311 -0.012944934 -410.42242 0 1472849 -410.42242 -410.42242 0.00013673213 0.00014706651 0.00023946436 2.3665535e-05 -410.42242 0 Loop time of 0.438342 on 1 procs for 475 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 = -410.421533359 -410.422419056 -410.422419056 Force two-norm initial, final = 0.435285 3.654e-07 Force max component initial, final = 0.369042 2.04872e-07 Final line search alpha, max atom move = 1 2.04872e-07 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37404 | 0.37404 | 0.37404 | 0.0 | 85.33 Neigh | 0.015695 | 0.015695 | 0.015695 | 0.0 | 3.58 Comm | 0.012307 | 0.012307 | 0.012307 | 0.0 | 2.81 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.10 Other | | 0.0358 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 40 Dangerous builds = 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 : 1472849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472849 -410.36194 -410.36194 202.64323 67.287564 -109.08357 649.72571 -410.36194 0 1472900 -410.36402 -410.36402 16.672605 7.5360483 -9.4018957 51.883661 -410.36402 0 1473000 -410.36408 -410.36408 -0.31797711 -0.71081761 0.11241466 -0.3555284 -410.36408 0 1473100 -410.36408 -410.36408 -1.2402185 -0.75733779 -2.7810651 -0.18225261 -410.36408 0 1473200 -410.36408 -410.36408 -0.36243893 -0.35296036 -0.37144746 -0.36290897 -410.36408 0 1473300 -410.36408 -410.36408 0.0011165753 0.19622099 -0.32537795 0.13250669 -410.36408 0 1473400 -410.36408 -410.36408 -0.00080354226 -0.00081517062 -0.00074343314 -0.00085202302 -410.36408 0 1473500 -410.36408 -410.36408 -1.7418269e-06 -1.6467888e-06 -1.7088095e-06 -1.8698823e-06 -410.36408 0 1473503 -410.36408 -410.36408 2.9059962e-06 2.863498e-06 3.181343e-06 2.6731475e-06 -410.36408 0 Loop time of 0.642866 on 1 procs for 654 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.361936433 -410.364081804 -410.364081804 Force two-norm initial, final = 0.59682 4.99532e-09 Force max component initial, final = 0.55578 2.72202e-09 Final line search alpha, max atom move = 1 2.72202e-09 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54821 | 0.54821 | 0.54821 | 0.0 | 85.28 Neigh | 0.021011 | 0.021011 | 0.021011 | 0.0 | 3.27 Comm | 0.01828 | 0.01828 | 0.01828 | 0.0 | 2.84 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 0.09 Other | | 0.05463 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 43 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1473503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473503 -410.28446 -410.28446 260.49089 -22.065837 -68.445297 871.9838 -410.28446 0 1473600 -410.28812 -410.28812 -25.96362 -36.684722 -25.045707 -16.160429 -410.28812 0 1473700 -410.28813 -410.28813 0.13728372 0.18302998 0.045231662 0.18358953 -410.28813 0 1473800 -410.28813 -410.28813 0.010851159 0.0112835 0.021229708 4.0270059e-05 -410.28813 0 1473900 -410.28813 -410.28813 0.0003017063 -2.6719705e-05 0.00071695359 0.00021488501 -410.28813 0 1473962 -410.28813 -410.28813 -2.8322169e-06 4.1052251e-05 4.191485e-06 -5.3740387e-05 -410.28813 0 Loop time of 0.471399 on 1 procs for 459 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 = -410.284457247 -410.288132631 -410.288132631 Force two-norm initial, final = 0.787918 5.81162e-08 Force max component initial, final = 0.746017 4.59682e-08 Final line search alpha, max atom move = 1 4.59682e-08 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3901 | 0.3901 | 0.3901 | 0.0 | 82.75 Neigh | 0.027813 | 0.027813 | 0.027813 | 0.0 | 5.90 Comm | 0.013999 | 0.013999 | 0.013999 | 0.0 | 2.97 Output | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.01 Modify | 0.00046325 | 0.00046325 | 0.00046325 | 0.0 | 0.10 Other | | 0.03896 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 Neighbor list builds = 60 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1473962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473962 -410.19542 -410.19542 280.38344 -122.59903 -51.679337 1015.4287 -410.19542 0 1474000 -410.19994 -410.19994 126.99609 133.85955 115.2507 131.87801 -410.19994 0 1474100 -410.20022 -410.20022 -1.0491956 -1.5899361 -0.50025944 -1.0573912 -410.20022 0 1474200 -410.20022 -410.20022 0.35309937 1.0155103 -0.54317528 0.58696312 -410.20022 0 1474300 -410.20022 -410.20022 -0.17614076 -0.0011541059 -0.11818294 -0.40908524 -410.20022 0 1474400 -410.20022 -410.20022 -0.014741849 -0.007280437 0.017195585 -0.054140695 -410.20022 0 1474500 -410.20022 -410.20022 -0.0041997533 -0.0061880902 -0.0022865461 -0.0041246236 -410.20022 0 1474511 -410.20022 -410.20022 0.00012697097 8.9804184e-05 1.4504577e-08 0.00029109423 -410.20022 0 Loop time of 0.545917 on 1 procs for 549 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.195420058 -410.200220078 -410.200220078 Force two-norm initial, final = 0.920569 8.85292e-07 Force max component initial, final = 0.868924 2.49039e-07 Final line search alpha, max atom move = 1 2.49039e-07 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46241 | 0.46241 | 0.46241 | 0.0 | 84.70 Neigh | 0.020938 | 0.020938 | 0.020938 | 0.0 | 3.84 Comm | 0.015661 | 0.015661 | 0.015661 | 0.0 | 2.87 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00050735 | 0.00050735 | 0.00050735 | 0.0 | 0.09 Other | | 0.04627 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1474511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474511 -410.10142 -410.10142 319.08284 -166.94237 12.476125 1111.7148 -410.10142 0 1474600 -410.10697 -410.10697 37.98392 34.438691 43.605174 35.907894 -410.10697 0 1474700 -410.10701 -410.10701 0.42856033 1.2692507 0.1988914 -0.18246112 -410.10701 0 1474800 -410.10701 -410.10701 0.41028786 0.64508721 -1.1959305 1.7817068 -410.10701 0 1474900 -410.10701 -410.10701 0.78269718 1.4942507 0.59684904 0.25699177 -410.10701 0 1475000 -410.10701 -410.10701 -0.0040684916 -0.0013543619 -0.006217435 -0.0046336779 -410.10701 0 1475100 -410.10701 -410.10701 -0.00024729286 -0.00065277526 -0.0038989656 0.0038098622 -410.10701 0 1475200 -410.10701 -410.10701 -0.00091537698 -0.00039520982 -0.0014797338 -0.00087118735 -410.10701 0 1475300 -410.10701 -410.10701 4.3028857e-08 4.2296724e-08 5.1019225e-08 3.5770621e-08 -410.10701 0 1475400 -410.10701 -410.10701 5.6089197e-09 2.8255721e-09 4.0594734e-09 9.9417137e-09 -410.10701 0 1475500 -410.10701 -410.10701 1.6843861e-10 -3.3521443e-10 8.1310428e-10 2.7425972e-11 -410.10701 0 1475501 -410.10701 -410.10701 -3.7958615e-09 -4.5703064e-09 -2.7724099e-09 -4.0448681e-09 -410.10701 0 Loop time of 0.985882 on 1 procs for 990 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.101422913 -410.107011549 -410.107011549 Force two-norm initial, final = 1.00917 5.82554e-12 Force max component initial, final = 0.951542 3.91392e-12 Final line search alpha, max atom move = 1 3.91392e-12 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82841 | 0.82841 | 0.82841 | 0.0 | 84.03 Neigh | 0.045109 | 0.045109 | 0.045109 | 0.0 | 4.58 Comm | 0.028581 | 0.028581 | 0.028581 | 0.0 | 2.90 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.00090361 | 0.00090361 | 0.00090361 | 0.0 | 0.09 Other | | 0.08269 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 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 : 1475501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475501 -410.00926 -410.00926 322.86222 -192.6908 37.264916 1124.0126 -410.00926 0 1475600 -410.0148 -410.0148 4.429305 4.2148829 5.7643871 3.3086449 -410.0148 0 1475700 -410.01482 -410.01482 -0.046531569 0.0054769281 -1.4592408 1.3141692 -410.01482 0 1475800 -410.01483 -410.01483 -0.061015689 -0.33049796 -0.47489128 0.62234217 -410.01483 0 1475900 -410.01483 -410.01483 -0.72403774 -0.62697084 -0.89569809 -0.64944429 -410.01483 0 1476000 -410.01483 -410.01483 0.00059134246 -0.0092016717 0.0011655332 0.0098101658 -410.01483 0 1476100 -410.01483 -410.01483 0.0003360191 2.0203415e-05 0.0004796319 0.00050822197 -410.01483 0 1476200 -410.01483 -410.01483 2.1122416e-05 0.00014710852 7.2976335e-05 -0.00015671761 -410.01483 0 1476231 -410.01483 -410.01483 -9.3877656e-07 1.1115335e-05 -1.7387115e-05 3.4554499e-06 -410.01483 0 Loop time of 0.828257 on 1 procs for 730 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.009257383 -410.014825279 -410.014825279 Force two-norm initial, final = 1.02282 2.10413e-08 Force max component initial, final = 0.962343 1.48899e-08 Final line search alpha, max atom move = 1 1.48899e-08 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6885 | 0.6885 | 0.6885 | 0.0 | 83.13 Neigh | 0.04009 | 0.04009 | 0.04009 | 0.0 | 4.84 Comm | 0.031751 | 0.031751 | 0.031751 | 0.0 | 3.83 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00073266 | 0.00073266 | 0.00073266 | 0.0 | 0.09 Other | | 0.06705 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 86 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1476231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476231 -409.9229 -409.9229 329.76739 -163.39885 36.665458 1116.0356 -409.9229 0 1476300 -409.92823 -409.92823 -24.834848 -36.425966 -33.613929 -4.4646495 -409.92823 0 1476400 -409.92838 -409.92838 3.5636949 3.2090319 9.3649077 -1.8828549 -409.92838 0 1476500 -409.92838 -409.92838 -0.68477391 -0.2995139 -0.9356323 -0.81917553 -409.92838 0 1476600 -409.92838 -409.92838 -0.00028628274 0.011117972 -0.0074350699 -0.0045417504 -409.92838 0 1476700 -409.92838 -409.92838 8.6328642e-06 -0.00018930026 0.00017514552 4.0053329e-05 -409.92838 0 1476800 -409.92838 -409.92838 2.1651515e-08 2.2681614e-08 2.527917e-08 1.699376e-08 -409.92838 0 1476871 -409.92838 -409.92838 1.2774596e-09 2.6198666e-09 3.0625142e-09 -1.850002e-09 -409.92838 0 Loop time of 0.748413 on 1 procs for 640 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.92290438 -409.928380659 -409.928380659 Force two-norm initial, final = 1.009 5.12385e-12 Force max component initial, final = 0.955792 2.62353e-12 Final line search alpha, max atom move = 1 2.62353e-12 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60633 | 0.60633 | 0.60633 | 0.0 | 81.02 Neigh | 0.04742 | 0.04742 | 0.04742 | 0.0 | 6.34 Comm | 0.02714 | 0.02714 | 0.02714 | 0.0 | 3.63 Output | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.02 Modify | 0.00054455 | 0.00054455 | 0.00054455 | 0.0 | 0.07 Other | | 0.06686 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 1476871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476871 -409.84754 -409.84754 309.95158 -165.09781 41.830422 1053.1221 -409.84754 0 1476900 -409.8517 -409.8517 8.8037026 22.513225 -9.6838244 13.581708 -409.8517 0 1477000 -409.85214 -409.85214 2.0032621 -0.15027043 1.5744829 4.5855737 -409.85214 0 1477100 -409.85215 -409.85215 -0.041777953 0.46931958 0.027759299 -0.62241273 -409.85215 0 1477200 -409.85215 -409.85215 -0.082272041 -0.068335482 -0.062781098 -0.11569954 -409.85215 0 1477300 -409.85215 -409.85215 0.0043759236 -0.02219219 0.0148654 0.020454562 -409.85215 0 1477400 -409.85215 -409.85215 8.6137991e-06 3.0334572e-05 -8.5004392e-06 4.0072646e-06 -409.85215 0 1477500 -409.85215 -409.85215 1.2810309e-07 2.1110769e-07 1.8978218e-07 -1.6580607e-08 -409.85215 0 1477600 -409.85215 -409.85215 2.5584947e-08 3.1523803e-08 1.4583108e-08 3.0647931e-08 -409.85215 0 1477700 -409.85215 -409.85215 -6.3744402e-09 -1.0546161e-08 -2.8350382e-09 -5.7421217e-09 -409.85215 0 1477800 -409.85215 -409.85215 2.0806418e-09 4.7851501e-09 -5.0929041e-10 1.9660657e-09 -409.85215 0 1477867 -409.85215 -409.85215 -9.4450641e-10 -1.1107904e-09 -2.240949e-10 -1.4986339e-09 -409.85215 0 Loop time of 1.18034 on 1 procs for 996 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.847544229 -409.852147104 -409.852147104 Force two-norm initial, final = 0.950807 1.88022e-12 Force max component initial, final = 0.902205 1.2837e-12 Final line search alpha, max atom move = 1 1.2837e-12 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98795 | 0.98795 | 0.98795 | 0.0 | 83.70 Neigh | 0.051381 | 0.051381 | 0.051381 | 0.0 | 4.35 Comm | 0.03814 | 0.03814 | 0.03814 | 0.0 | 3.23 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00086737 | 0.00086737 | 0.00086737 | 0.0 | 0.07 Other | | 0.1018 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 71 Dangerous builds = 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 : 1477867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477867 -409.78384 -409.78384 178.79762 -219.87 -46.133816 802.39669 -409.78384 0 1477900 -409.78645 -409.78645 8.8390074 11.018454 -4.9761802 20.474748 -409.78645 0 1478000 -409.78659 -409.78659 0.62323354 1.2395617 0.27893769 0.35120121 -409.78659 0 1478100 -409.78659 -409.78659 0.13166142 0.23971394 0.0036152327 0.15165508 -409.78659 0 1478200 -409.78659 -409.78659 -0.048414258 0.085553876 -0.17454305 -0.056253597 -409.78659 0 1478300 -409.78659 -409.78659 0.00055474841 0.0022803545 0.0024343989 -0.0030505082 -409.78659 0 1478400 -409.78659 -409.78659 3.8256008e-07 2.9482643e-07 4.3737721e-07 4.154766e-07 -409.78659 0 1478500 -409.78659 -409.78659 1.3939628e-09 -6.3092989e-09 3.1243247e-09 7.3668626e-09 -409.78659 0 1478526 -409.78659 -409.78659 9.3561166e-09 -7.0424334e-09 1.2084837e-08 2.3025946e-08 -409.78659 0 Loop time of 0.803267 on 1 procs for 659 steps with 116 atoms 81.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.783840424 -409.786593697 -409.786593697 Force two-norm initial, final = 0.744079 2.76366e-11 Force max component initial, final = 0.687624 1.97294e-11 Final line search alpha, max atom move = 1 1.97294e-11 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64235 | 0.64235 | 0.64235 | 0.0 | 79.97 Neigh | 0.043506 | 0.043506 | 0.043506 | 0.0 | 5.42 Comm | 0.03165 | 0.03165 | 0.03165 | 0.0 | 3.94 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00067019 | 0.00067019 | 0.00067019 | 0.0 | 0.08 Other | | 0.08496 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1478526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478526 -409.73082 -409.73082 186.08838 -149.62992 16.250916 691.64414 -409.73082 0 1478600 -409.73284 -409.73284 19.402448 31.963903 19.314018 6.9294233 -409.73284 0 1478700 -409.73286 -409.73286 0.18433639 0.31745599 0.047634786 0.18791841 -409.73286 0 1478800 -409.73286 -409.73286 -0.171178 -0.16254746 -0.1220758 -0.22891073 -409.73286 0 1478900 -409.73286 -409.73286 0.28643412 0.21681672 0.43892682 0.20355881 -409.73286 0 1479000 -409.73286 -409.73286 0.0017175634 -0.00041568005 0.0079942837 -0.0024259135 -409.73286 0 1479100 -409.73286 -409.73286 0.00012643978 0.00021340712 0.00025634338 -9.0431169e-05 -409.73286 0 1479200 -409.73286 -409.73286 1.7254632e-05 0.00016322083 -7.5347603e-05 -3.6109332e-05 -409.73286 0 1479300 -409.73286 -409.73286 6.7178532e-08 -8.6839308e-09 6.6038854e-08 1.4418067e-07 -409.73286 0 1479345 -409.73286 -409.73286 1.2985283e-09 -5.2769399e-10 -1.5543214e-08 1.9966493e-08 -409.73286 0 Loop time of 0.954027 on 1 procs for 819 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.730820292 -409.73285881 -409.73285881 Force two-norm initial, final = 0.6326 2.19597e-11 Force max component initial, final = 0.592829 1.71123e-11 Final line search alpha, max atom move = 1 1.71123e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80143 | 0.80143 | 0.80143 | 0.0 | 84.01 Neigh | 0.019404 | 0.019404 | 0.019404 | 0.0 | 2.03 Comm | 0.022567 | 0.022567 | 0.022567 | 0.0 | 2.37 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 0.08 Other | | 0.1097 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 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 : 1479345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479345 -409.69 -409.69 145.57843 -113.18734 16.061323 533.8613 -409.69 0 1479400 -409.69117 -409.69117 -0.89744694 9.1461267 -0.33304143 -11.505426 -409.69117 0 1479500 -409.69122 -409.69122 0.1017357 0.022789187 -0.079114766 0.36153268 -409.69122 0 1479600 -409.69122 -409.69122 -0.033158019 -0.062598413 -0.14035882 0.10348317 -409.69122 0 1479700 -409.69122 -409.69122 0.2995795 0.31298936 0.31805376 0.26769538 -409.69122 0 1479725 -409.69122 -409.69122 -0.00044659607 0.032300179 0.008467183 -0.04210715 -409.69122 0 Loop time of 0.405133 on 1 procs for 380 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.690000329 -409.691223884 -409.691223884 Force two-norm initial, final = 0.487887 8.04132e-05 Force max component initial, final = 0.457677 3.6096e-05 Final line search alpha, max atom move = 1 3.6096e-05 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34949 | 0.34949 | 0.34949 | 0.0 | 86.27 Neigh | 0.015479 | 0.015479 | 0.015479 | 0.0 | 3.82 Comm | 0.01057 | 0.01057 | 0.01057 | 0.0 | 2.61 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.01 Modify | 0.00032735 | 0.00032735 | 0.00032735 | 0.0 | 0.08 Other | | 0.0292 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19546 ave 19546 max 19546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19546 Ave neighs/atom = 168.5 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1479725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479725 -409.66154 -409.66154 102.20016 -73.125567 11.404682 368.32137 -409.66154 0 1479800 -409.66212 -409.66212 31.094532 0.90483705 65.151556 27.227203 -409.66212 0 1479900 -409.66213 -409.66213 0.8307087 1.210253 -0.10359736 1.3854705 -409.66213 0 1480000 -409.66213 -409.66213 0.06300217 0.00014005174 0.0045040375 0.18436242 -409.66213 0 1480100 -409.66213 -409.66213 0.0016299425 0.00083724755 0.00071942763 0.0033331522 -409.66213 0 1480200 -409.66213 -409.66213 1.4102613e-06 1.3742416e-06 3.9181835e-06 -1.0616411e-06 -409.66213 0 1480300 -409.66213 -409.66213 -6.299053e-09 -4.4832261e-09 -5.2523133e-09 -9.1616198e-09 -409.66213 0 1480352 -409.66213 -409.66213 -4.194506e-09 3.2966516e-10 -6.5615874e-09 -6.3515957e-09 -409.66213 0 Loop time of 0.676525 on 1 procs for 627 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.661535096 -409.662129335 -409.662129335 Force two-norm initial, final = 0.335885 9.41723e-12 Force max component initial, final = 0.315809 5.62665e-12 Final line search alpha, max atom move = 1 5.62665e-12 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58541 | 0.58541 | 0.58541 | 0.0 | 86.53 Neigh | 0.021464 | 0.021464 | 0.021464 | 0.0 | 3.17 Comm | 0.016877 | 0.016877 | 0.016877 | 0.0 | 2.49 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00060606 | 0.00060606 | 0.00060606 | 0.0 | 0.09 Other | | 0.05207 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19538 ave 19538 max 19538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19538 Ave neighs/atom = 168.431 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 : 1480352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480352 -409.64604 -409.64604 84.289966 30.767653 5.6452413 216.457 -409.64604 0 1480400 -409.64625 -409.64625 9.2999838 -15.690937 23.486722 20.104166 -409.64625 0 1480500 -409.64626 -409.64626 0.20661607 -0.090939074 -0.12051782 0.83130509 -409.64626 0 1480600 -409.64626 -409.64626 0.49441438 1.0330232 0.8185318 -0.36831184 -409.64626 0 1480700 -409.64626 -409.64626 0.12702468 0.29237869 -0.27805935 0.36675469 -409.64626 0 1480800 -409.64626 -409.64626 0.0034378266 0.0090978979 -1.1924764e-05 0.0012275066 -409.64626 0 1480900 -409.64626 -409.64626 0.00037005309 -0.001525449 0.0012239589 0.0014116493 -409.64626 0 1481000 -409.64626 -409.64626 8.556857e-06 2.4788353e-05 6.3741615e-06 -5.4919438e-06 -409.64626 0 1481100 -409.64626 -409.64626 -2.3275562e-08 -4.174177e-07 3.5859155e-07 -1.1000539e-08 -409.64626 0 1481200 -409.64626 -409.64626 2.6190348e-08 -1.6824485e-08 4.2249543e-08 5.3145984e-08 -409.64626 0 1481224 -409.64626 -409.64626 1.7237271e-09 3.1236063e-09 1.6656035e-09 3.8197135e-10 -409.64626 0 Loop time of 0.765197 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 = -409.646044765 -409.646258693 -409.646258693 Force two-norm initial, final = 0.195803 3.62417e-12 Force max component initial, final = 0.185617 2.67874e-12 Final line search alpha, max atom move = 1 2.67874e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66464 | 0.66464 | 0.66464 | 0.0 | 86.86 Neigh | 0.015015 | 0.015015 | 0.015015 | 0.0 | 1.96 Comm | 0.021002 | 0.021002 | 0.021002 | 0.0 | 2.74 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00074315 | 0.00074315 | 0.00074315 | 0.0 | 0.10 Other | | 0.06365 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19530 ave 19530 max 19530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19530 Ave neighs/atom = 168.362 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 : 1481224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481224 -409.64421 -409.64421 17.959131 20.027042 -1.0276587 34.878008 -409.64421 0 1481300 -409.64423 -409.64423 -0.17458131 -0.63977571 -1.3325198 1.4485516 -409.64423 0 1481400 -409.64423 -409.64423 1.0037115 2.1771772 0.1886011 0.6453562 -409.64423 0 1481500 -409.64423 -409.64423 -0.59320183 -0.92223801 -0.25460945 -0.60275803 -409.64423 0 1481600 -409.64423 -409.64423 -0.16261221 -0.28167199 -0.24582261 0.039657977 -409.64423 0 1481700 -409.64423 -409.64423 -0.00018042656 0.012410454 -0.0076632717 -0.0052884625 -409.64423 0 1481800 -409.64423 -409.64423 -2.6633853e-05 -9.5120802e-05 -6.9590188e-05 8.480943e-05 -409.64423 0 1481855 -409.64423 -409.64423 -4.3473132e-06 6.9330543e-05 -1.1428927e-05 -7.0943556e-05 -409.64423 0 Loop time of 0.541744 on 1 procs for 631 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.644210528 -409.644228936 -409.644228936 Force two-norm initial, final = 0.0382902 9.03513e-08 Force max component initial, final = 0.0299113 6.08415e-08 Final line search alpha, max atom move = 1 6.08415e-08 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47892 | 0.47892 | 0.47892 | 0.0 | 88.40 Neigh | 0.0023091 | 0.0023091 | 0.0023091 | 0.0 | 0.43 Comm | 0.014546 | 0.014546 | 0.014546 | 0.0 | 2.69 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00053072 | 0.00053072 | 0.00053072 | 0.0 | 0.10 Other | | 0.04534 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1481855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481855 -409.65523 -409.65523 -81.449982 -66.648162 -8.2480713 -169.45371 -409.65523 0 1481900 -409.65536 -409.65536 10.86438 8.8826045 5.7751635 17.935371 -409.65536 0 1482000 -409.65537 -409.65537 0.35399358 0.77824544 -0.34958931 0.63332462 -409.65537 0 1482100 -409.65537 -409.65537 0.25650178 0.27822015 0.83840617 -0.34712097 -409.65537 0 1482200 -409.65537 -409.65537 0.28341697 0.41366058 -0.11525703 0.55184736 -409.65537 0 1482300 -409.65537 -409.65537 0.45820312 0.52456844 0.51849853 0.33154239 -409.65537 0 1482400 -409.65537 -409.65537 -0.0051649542 -0.0017095571 -0.0099320585 -0.0038532468 -409.65537 0 Loop time of 0.496578 on 1 procs for 545 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.655228059 -409.655367035 -409.655367035 Force two-norm initial, final = 0.162614 1.55903e-05 Force max component initial, final = 0.145326 8.51704e-06 Final line search alpha, max atom move = 1 8.51704e-06 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43021 | 0.43021 | 0.43021 | 0.0 | 86.64 Neigh | 0.010355 | 0.010355 | 0.010355 | 0.0 | 2.09 Comm | 0.01369 | 0.01369 | 0.01369 | 0.0 | 2.76 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.10 Other | | 0.04176 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 1482400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482400 -409.67991 -409.67991 -84.158682 63.351515 -12.531308 -303.29625 -409.67991 0 1482500 -409.68032 -409.68032 10.7599 10.772484 11.81638 9.6908355 -409.68032 0 1482600 -409.68032 -409.68032 0.32193847 0.37893612 0.095874237 0.49100503 -409.68032 0 1482700 -409.68032 -409.68032 -0.081001793 0.058826567 -0.10233677 -0.19949518 -409.68032 0 1482800 -409.68032 -409.68032 0.26320134 0.1979486 0.33976454 0.25189088 -409.68032 0 1482900 -409.68032 -409.68032 -0.00010646355 0.0003737107 -0.00024021471 -0.00045288664 -409.68032 0 1483000 -409.68032 -409.68032 -0.0006474196 -0.00044201362 -0.0007305655 -0.00076967966 -409.68032 0 1483100 -409.68032 -409.68032 -5.6466683e-08 -2.6485408e-06 1.0253278e-06 1.453813e-06 -409.68032 0 1483200 -409.68032 -409.68032 3.3133978e-08 1.6997949e-07 2.5416688e-08 -9.5994249e-08 -409.68032 0 1483300 -409.68032 -409.68032 5.7038956e-10 2.6851055e-09 -9.4824765e-10 -2.5689117e-11 -409.68032 0 1483317 -409.68032 -409.68032 1.1922444e-09 7.3314125e-10 1.4589589e-09 1.3846329e-09 -409.68032 0 Loop time of 0.831368 on 1 procs for 917 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 = -409.679906016 -409.680322158 -409.680322158 Force two-norm initial, final = 0.277064 2.09977e-12 Force max component initial, final = 0.26009 1.25102e-12 Final line search alpha, max atom move = 1 1.25102e-12 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72103 | 0.72103 | 0.72103 | 0.0 | 86.73 Neigh | 0.016166 | 0.016166 | 0.016166 | 0.0 | 1.94 Comm | 0.023222 | 0.023222 | 0.023222 | 0.0 | 2.79 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00079393 | 0.00079393 | 0.00079393 | 0.0 | 0.10 Other | | 0.07001 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 38 Dangerous builds = 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 : 1483317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483317 -409.71689 -409.71689 -125.10133 100.47157 -17.426238 -458.34932 -409.71689 0 1483400 -409.71784 -409.71784 -1.6273483 -2.159017 2.288354 -5.0113818 -409.71784 0 1483500 -409.71784 -409.71784 -1.8646795 -2.452203 -1.5580821 -1.5837535 -409.71784 0 1483600 -409.71784 -409.71784 -0.00106144 0.0064441355 0.0059702992 -0.015598755 -409.71784 0 1483700 -409.71784 -409.71784 0.00015205049 0.00060077754 -0.00021477114 7.0145063e-05 -409.71784 0 1483800 -409.71784 -409.71784 3.4911658e-09 -3.1421312e-08 1.4628571e-08 2.7266238e-08 -409.71784 0 1483900 -409.71784 -409.71784 4.470061e-09 1.8893103e-08 -6.6805703e-09 1.1976505e-09 -409.71784 0 1483968 -409.71784 -409.71784 -1.1397639e-10 -8.4343135e-10 -8.3080755e-10 1.3323097e-09 -409.71784 0 Loop time of 0.584203 on 1 procs for 651 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.716886175 -409.717842681 -409.717842681 Force two-norm initial, final = 0.419346 1.87773e-12 Force max component initial, final = 0.393019 1.14247e-12 Final line search alpha, max atom move = 1 1.14247e-12 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49964 | 0.49964 | 0.49964 | 0.0 | 85.52 Neigh | 0.019028 | 0.019028 | 0.019028 | 0.0 | 3.26 Comm | 0.016609 | 0.016609 | 0.016609 | 0.0 | 2.84 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00055385 | 0.00055385 | 0.00055385 | 0.0 | 0.09 Other | | 0.04828 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 48 Dangerous builds = 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 : 1483968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483968 -409.76593 -409.76593 -166.74688 130.02677 -24.03789 -606.22952 -409.76593 0 1484000 -409.76751 -409.76751 24.063032 -9.9180152 53.082923 29.02419 -409.76751 0 1484100 -409.76761 -409.76761 0.057730783 0.23807624 -0.85131554 0.78643165 -409.76761 0 1484200 -409.76761 -409.76761 0.38728482 0.10093006 2.5898731 -1.5289487 -409.76761 0 1484300 -409.76761 -409.76761 0.011903286 0.026581006 0.398137 -0.38900815 -409.76761 0 1484400 -409.76761 -409.76761 0.012783401 0.01147269 0.0056046001 0.021272914 -409.76761 0 1484479 -409.76761 -409.76761 -0.0064052839 -0.0026177598 -0.0095789482 -0.0070191438 -409.76761 0 Loop time of 0.477271 on 1 procs for 511 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.765927617 -409.767610641 -409.767610641 Force two-norm initial, final = 0.55427 1.0477e-05 Force max component initial, final = 0.519747 8.21119e-06 Final line search alpha, max atom move = 1 8.21119e-06 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40202 | 0.40202 | 0.40202 | 0.0 | 84.23 Neigh | 0.021505 | 0.021505 | 0.021505 | 0.0 | 4.51 Comm | 0.013967 | 0.013967 | 0.013967 | 0.0 | 2.93 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.0004456 | 0.0004456 | 0.0004456 | 0.0 | 0.09 Other | | 0.03923 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1484479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484479 -409.82677 -409.82677 -160.14714 193.79437 32.928697 -707.1645 -409.82677 0 1484500 -409.82876 -409.82876 47.367736 147.46636 -77.99055 72.627398 -409.82876 0 1484600 -409.82914 -409.82914 0.19643365 1.9371855 -2.2752564 0.92737183 -409.82914 0 1484700 -409.82914 -409.82914 0.83006784 0.53274438 0.051993299 1.9054658 -409.82914 0 1484800 -409.82914 -409.82914 -0.298782 -0.062160468 -0.92618789 0.092002362 -409.82914 0 1484900 -409.82914 -409.82914 0.0054825804 0.17893058 -0.087299111 -0.07518373 -409.82914 0 1485000 -409.82914 -409.82914 -0.0081516096 -0.010271197 -0.011502073 -0.0026815584 -409.82914 0 1485100 -409.82914 -409.82914 7.6303136e-05 -0.00058173941 -0.00025557161 0.0010662204 -409.82914 0 1485200 -409.82914 -409.82914 -3.5405716e-07 2.4181909e-05 -1.2677715e-05 -1.2566366e-05 -409.82914 0 1485300 -409.82914 -409.82914 -1.0686589e-08 -4.4776846e-08 -3.279554e-09 1.5996632e-08 -409.82914 0 1485400 -409.82914 -409.82914 -3.051599e-09 -9.8125628e-09 1.7529704e-09 -1.0952047e-09 -409.82914 0 1485449 -409.82914 -409.82914 8.0931072e-09 1.1056972e-08 1.0864083e-08 2.3582666e-09 -409.82914 0 Loop time of 0.912697 on 1 procs for 970 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.826769874 -409.829139171 -409.829139171 Force two-norm initial, final = 0.655214 1.35025e-11 Force max component initial, final = 0.606173 9.47469e-12 Final line search alpha, max atom move = 1 9.47469e-12 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78079 | 0.78079 | 0.78079 | 0.0 | 85.55 Neigh | 0.027389 | 0.027389 | 0.027389 | 0.0 | 3.00 Comm | 0.025948 | 0.025948 | 0.025948 | 0.0 | 2.84 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00086856 | 0.00086856 | 0.00086856 | 0.0 | 0.10 Other | | 0.07755 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 1485449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485449 -409.8983 -409.8983 -216.53663 190.35769 -5.5651766 -834.40239 -409.8983 0 1485500 -409.90157 -409.90157 0.69500039 -4.0220861 6.4265993 -0.31951205 -409.90157 0 1485600 -409.90162 -409.90162 -2.0732812 -3.976985 0.28680692 -2.5296656 -409.90162 0 1485700 -409.90162 -409.90162 1.3018073 1.3740284 3.1347618 -0.60336823 -409.90162 0 1485800 -409.90162 -409.90162 -0.1777387 -0.16813688 -0.21909587 -0.14598334 -409.90162 0 1485900 -409.90162 -409.90162 -3.4734435e-05 0.00027791047 -6.5163739e-05 -0.00031695003 -409.90162 0 1485981 -409.90162 -409.90162 -2.8511433e-05 -5.3207841e-05 1.2121773e-05 -4.4448231e-05 -409.90162 0 Loop time of 0.547591 on 1 procs for 532 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 = -409.898296681 -409.901622057 -409.901622057 Force two-norm initial, final = 0.76512 1.24232e-07 Force max component initial, final = 0.715101 4.55812e-08 Final line search alpha, max atom move = 1 4.55812e-08 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45117 | 0.45117 | 0.45117 | 0.0 | 82.39 Neigh | 0.032093 | 0.032093 | 0.032093 | 0.0 | 5.86 Comm | 0.016566 | 0.016566 | 0.016566 | 0.0 | 3.03 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00052261 | 0.00052261 | 0.00052261 | 0.0 | 0.10 Other | | 0.04715 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 71 Dangerous builds = 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 : 1485981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485981 -409.98012 -409.98012 -341.78682 75.656282 -49.095652 -1051.9211 -409.98012 0 1486000 -409.98452 -409.98452 -17.815299 -0.6550978 -25.905775 -26.885025 -409.98452 0 1486100 -409.98512 -409.98512 -3.1449243 -8.078586 -7.8180094 6.4618226 -409.98512 0 1486200 -409.98512 -409.98512 0.12270092 -0.54539925 -0.12482095 1.038323 -409.98512 0 1486300 -409.98512 -409.98512 0.094916196 -0.12797719 -0.31755951 0.73028528 -409.98512 0 1486400 -409.98512 -409.98512 -0.01876229 -0.025769947 -0.0068209965 -0.023695928 -409.98512 0 1486500 -409.98512 -409.98512 -8.9033748e-05 0.00014400515 8.093181e-05 -0.0004920382 -409.98512 0 1486600 -409.98512 -409.98512 -1.396886e-05 4.9780692e-06 -4.152876e-05 -5.3558903e-06 -409.98512 0 1486610 -409.98512 -409.98512 -2.0849637e-06 -2.2564974e-05 -1.22829e-05 2.8592983e-05 -409.98512 0 Loop time of 0.599017 on 1 procs for 629 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.980119045 -409.985121743 -409.985121743 Force two-norm initial, final = 0.941329 3.30297e-08 Force max component initial, final = 0.9013 2.45021e-08 Final line search alpha, max atom move = 1 2.45021e-08 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5034 | 0.5034 | 0.5034 | 0.0 | 84.04 Neigh | 0.026607 | 0.026607 | 0.026607 | 0.0 | 4.44 Comm | 0.017461 | 0.017461 | 0.017461 | 0.0 | 2.91 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00057197 | 0.00057197 | 0.00057197 | 0.0 | 0.10 Other | | 0.05084 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1486610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486610 -410.07172 -410.07172 -307.32556 158.21482 -8.2988616 -1071.8926 -410.07172 0 1486700 -410.07699 -410.07699 -9.8426601 -14.165022 1.3660512 -16.72901 -410.07699 0 1486800 -410.07704 -410.07704 0.14509637 0.21296234 0.38435305 -0.16202628 -410.07704 0 1486900 -410.07704 -410.07704 -0.27989852 -0.67922776 -0.45803502 0.29756721 -410.07704 0 1487000 -410.07704 -410.07704 0.42377137 0.34058427 0.44661924 0.48411061 -410.07704 0 1487100 -410.07704 -410.07704 -0.0019082256 -0.00027222947 -0.0028958574 -0.00255659 -410.07704 0 1487200 -410.07704 -410.07704 -2.5917555e-05 0.00029653956 -5.1135933e-05 -0.00032315629 -410.07704 0 1487300 -410.07704 -410.07704 -7.5443478e-08 4.4709132e-06 -7.8962893e-07 -3.9076147e-06 -410.07704 0 1487400 -410.07704 -410.07704 -1.1089955e-09 -2.347486e-08 1.4490631e-08 5.6572423e-09 -410.07704 0 1487500 -410.07704 -410.07704 -7.0533331e-09 -9.0079993e-09 -6.0691949e-09 -6.0828052e-09 -410.07704 0 1487600 -410.07704 -410.07704 -5.9175296e-11 8.5403311e-10 7.4633969e-10 -1.7778987e-09 -410.07704 0 1487694 -410.07704 -410.07704 -2.0843155e-09 -3.5273287e-09 1.5609498e-09 -4.2865676e-09 -410.07704 0 Loop time of 1.03539 on 1 procs for 1084 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 = -410.071723689 -410.077043911 -410.077043911 Force two-norm initial, final = 0.966735 5.3926e-12 Force max component initial, final = 0.918092 3.67222e-12 Final line search alpha, max atom move = 1 3.67222e-12 Iterations, force evaluations = 1084 2168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88146 | 0.88146 | 0.88146 | 0.0 | 85.13 Neigh | 0.034191 | 0.034191 | 0.034191 | 0.0 | 3.30 Comm | 0.029775 | 0.029775 | 0.029775 | 0.0 | 2.88 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.0010333 | 0.0010333 | 0.0010333 | 0.0 | 0.10 Other | | 0.08876 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 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 : 1487694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487694 -410.1663 -410.1663 -309.36421 154.03929 -46.736697 -1035.3952 -410.1663 0 1487700 -410.17011 -410.17011 229.54021 134.60024 378.58354 175.43686 -410.17011 0 1487800 -410.17166 -410.17166 -1.5959532 -21.306157 51.57598 -35.057683 -410.17166 0 1487900 -410.1717 -410.1717 0.3824567 3.9353314 -2.2220861 -0.56587521 -410.1717 0 1488000 -410.1717 -410.1717 -0.20034698 -0.2214001 -0.34399225 -0.035648595 -410.1717 0 1488100 -410.1717 -410.1717 -0.10864547 -0.21760476 0.087444984 -0.19577662 -410.1717 0 1488154 -410.1717 -410.1717 0.062533574 -0.012167109 0.14459527 0.055172559 -410.1717 0 Loop time of 0.440985 on 1 procs for 460 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.166295749 -410.171704017 -410.171704017 Force two-norm initial, final = 0.938835 0.000140309 Force max component initial, final = 0.886559 0.000123781 Final line search alpha, max atom move = 1 0.000123781 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35517 | 0.35517 | 0.35517 | 0.0 | 80.54 Neigh | 0.036929 | 0.036929 | 0.036929 | 0.0 | 8.37 Comm | 0.013679 | 0.013679 | 0.013679 | 0.0 | 3.10 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00040245 | 0.00040245 | 0.00040245 | 0.0 | 0.09 Other | | 0.03472 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 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 : 1488154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488154 -410.25881 -410.25881 -246.69334 142.56444 34.817071 -917.46153 -410.25881 0 1488200 -410.26337 -410.26337 75.656123 162.8814 72.930737 -8.8437676 -410.26337 0 1488300 -410.26361 -410.26361 15.773511 32.8304 9.8521838 4.6379496 -410.26361 0 1488400 -410.26362 -410.26362 3.7635113 2.1967056 4.889515 4.2043135 -410.26362 0 1488500 -410.26362 -410.26362 0.13838906 0.092199139 -0.095117048 0.4180851 -410.26362 0 1488600 -410.26362 -410.26362 -0.0059155336 0.041689711 -0.097500707 0.038064395 -410.26362 0 1488700 -410.26362 -410.26362 7.5885457e-06 1.3699611e-05 -5.5283902e-07 9.6188656e-06 -410.26362 0 1488705 -410.26362 -410.26362 2.6896492e-05 1.5907846e-06 5.9342624e-05 1.9756068e-05 -410.26362 0 Loop time of 0.539036 on 1 procs for 551 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.258812009 -410.263618292 -410.263618292 Force two-norm initial, final = 0.836826 5.38328e-08 Force max component initial, final = 0.785338 5.07837e-08 Final line search alpha, max atom move = 1 5.07837e-08 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44315 | 0.44315 | 0.44315 | 0.0 | 82.21 Neigh | 0.034172 | 0.034172 | 0.034172 | 0.0 | 6.34 Comm | 0.01644 | 0.01644 | 0.01644 | 0.0 | 3.05 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00050092 | 0.00050092 | 0.00050092 | 0.0 | 0.09 Other | | 0.04465 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 1488705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488705 -410.34251 -410.34251 -204.62501 98.451773 71.321371 -783.64818 -410.34251 0 1488800 -410.346 -410.346 6.0820347 7.1748578 6.2569683 4.814278 -410.346 0 1488900 -410.34602 -410.34602 -3.5447297 -4.5795015 -3.1816499 -2.8730379 -410.34602 0 1489000 -410.34602 -410.34602 1.8335449 1.0558657 2.8111446 1.6336245 -410.34602 0 1489100 -410.34602 -410.34602 0.95569999 -0.51734451 1.2220623 2.1623822 -410.34602 0 1489200 -410.34602 -410.34602 0.20000268 0.2336676 0.37793864 -0.011598198 -410.34602 0 1489300 -410.34602 -410.34602 0.028479318 0.033688824 0.054145235 -0.0023961058 -410.34602 0 1489400 -410.34602 -410.34602 0.0049321588 0.0045965168 0.010648006 -0.00044804642 -410.34602 0 1489500 -410.34602 -410.34602 -9.5597814e-10 -1.2883681e-08 1.8612222e-08 -8.596476e-09 -410.34602 0 1489600 -410.34602 -410.34602 -1.6254732e-08 -5.0756772e-08 -1.6023822e-08 1.8016399e-08 -410.34602 0 1489700 -410.34602 -410.34602 3.8468756e-09 8.0342453e-09 -7.0364637e-09 1.0542845e-08 -410.34602 0 1489800 -410.34602 -410.34602 -1.9693503e-09 -4.5129419e-10 -1.0411368e-09 -4.4156198e-09 -410.34602 0 1489809 -410.34602 -410.34602 3.6022538e-09 3.7696003e-09 5.2546108e-09 1.7825503e-09 -410.34602 0 Loop time of 1.0223 on 1 procs for 1104 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.34250859 -410.346019091 -410.346019091 Force two-norm initial, final = 0.717275 5.94674e-12 Force max component initial, final = 0.670625 4.49582e-12 Final line search alpha, max atom move = 1 4.49582e-12 Iterations, force evaluations = 1104 2208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87301 | 0.87301 | 0.87301 | 0.0 | 85.40 Neigh | 0.030375 | 0.030375 | 0.030375 | 0.0 | 2.97 Comm | 0.029404 | 0.029404 | 0.029404 | 0.0 | 2.88 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.0010271 | 0.0010271 | 0.0010271 | 0.0 | 0.10 Other | | 0.0883 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 1489809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489809 -410.41105 -410.41105 -192.51675 -28.586093 72.441685 -621.40583 -410.41105 0 1489900 -410.41349 -410.41349 -1.9555875 -0.34299536 -0.065833521 -5.4579337 -410.41349 0 1490000 -410.4135 -410.4135 -0.57078556 -1.7252842 1.4451715 -1.432244 -410.4135 0 1490100 -410.4135 -410.4135 1.8024394 1.9662709 2.5957259 0.84532148 -410.4135 0 1490200 -410.4135 -410.4135 -0.043307344 1.0323432 -0.57618303 -0.58608222 -410.4135 0 1490300 -410.4135 -410.4135 0.035203453 0.038807866 0.018807846 0.047994647 -410.4135 0 1490384 -410.4135 -410.4135 0.0023800538 0.0027162673 -0.0042954474 0.0087193415 -410.4135 0 Loop time of 0.536913 on 1 procs for 575 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.411054399 -410.413500219 -410.413500219 Force two-norm initial, final = 0.568838 1.36116e-05 Force max component initial, final = 0.531684 7.46153e-06 Final line search alpha, max atom move = 1 7.46153e-06 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44847 | 0.44847 | 0.44847 | 0.0 | 83.53 Neigh | 0.027455 | 0.027455 | 0.027455 | 0.0 | 5.11 Comm | 0.015907 | 0.015907 | 0.015907 | 0.0 | 2.96 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.0005095 | 0.0005095 | 0.0005095 | 0.0 | 0.09 Other | | 0.04449 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 64 Dangerous builds = 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 : 1490384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490384 -410.45924 -410.45924 -103.94853 -68.495278 159.2208 -402.57111 -410.45924 0 1490400 -410.46013 -410.46013 -44.334536 -24.301139 -43.165566 -65.536902 -410.46013 0 1490500 -410.46023 -410.46023 -0.53632521 -3.2926992 2.0458699 -0.3621463 -410.46023 0 1490600 -410.46024 -410.46024 0.054287981 0.092918655 -0.11287883 0.18282412 -410.46024 0 1490700 -410.46024 -410.46024 -0.00080117879 -0.001581197 0.0037192086 -0.004541548 -410.46024 0 1490754 -410.46024 -410.46024 0.00030318449 0.0023667402 0.0062303969 -0.0076875836 -410.46024 0 Loop time of 0.341312 on 1 procs for 370 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.459244437 -410.46023519 -410.46023519 Force two-norm initial, final = 0.395459 8.73093e-06 Force max component initial, final = 0.34438 6.57717e-06 Final line search alpha, max atom move = 1 6.57717e-06 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27915 | 0.27915 | 0.27915 | 0.0 | 81.79 Neigh | 0.024283 | 0.024283 | 0.024283 | 0.0 | 7.11 Comm | 0.010288 | 0.010288 | 0.010288 | 0.0 | 3.01 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.09 Other | | 0.02722 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 56 Dangerous builds = 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 : 1490754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490754 -410.48168 -410.48168 -68.583805 -181.30176 196.72823 -221.17789 -410.48168 0 1490800 -410.48196 -410.48196 10.606416 20.488614 4.8464251 6.4842082 -410.48196 0 1490900 -410.48197 -410.48197 0.31630414 -0.40104213 1.5539905 -0.204036 -410.48197 0 1491000 -410.48197 -410.48197 0.40895585 1.9754452 -1.0145191 0.26594145 -410.48197 0 1491100 -410.48197 -410.48197 0.18780971 0.59264319 -0.16073686 0.1315228 -410.48197 0 1491200 -410.48197 -410.48197 0.004645618 -0.031266809 0.017461176 0.027742487 -410.48197 0 1491300 -410.48197 -410.48197 0.00097562725 0.0010979393 -0.0008554564 0.0026843988 -410.48197 0 1491400 -410.48197 -410.48197 4.1330695e-07 -3.712692e-06 -8.8252232e-06 1.3777836e-05 -410.48197 0 1491500 -410.48197 -410.48197 6.9697127e-08 5.6952196e-07 9.0205639e-07 -1.262487e-06 -410.48197 0 1491582 -410.48197 -410.48197 -2.1760587e-08 -4.9850517e-08 -1.0197187e-08 -5.2340581e-09 -410.48197 0 Loop time of 0.750337 on 1 procs for 828 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.481676242 -410.481972615 -410.481972615 Force two-norm initial, final = 0.303718 4.38817e-11 Force max component initial, final = 0.189191 4.26439e-11 Final line search alpha, max atom move = 1 4.26439e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65378 | 0.65378 | 0.65378 | 0.0 | 87.13 Neigh | 0.009881 | 0.009881 | 0.009881 | 0.0 | 1.32 Comm | 0.020883 | 0.020883 | 0.020883 | 0.0 | 2.78 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00069404 | 0.00069404 | 0.00069404 | 0.0 | 0.09 Other | | 0.06497 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1491582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491582 -410.47885 -410.47885 5.11662 -253.6947 231.75696 37.287598 -410.47885 0 1491600 -410.47892 -410.47892 -7.9103528 -12.096879 -3.3314533 -8.3027262 -410.47892 0 1491700 -410.47893 -410.47893 1.3247626 3.8495749 -0.27159297 0.39630583 -410.47893 0 1491800 -410.47893 -410.47893 0.019783496 0.15838993 -0.11033033 0.011290895 -410.47893 0 1491900 -410.47893 -410.47893 -0.012559952 -0.010987516 0.0030081581 -0.029700497 -410.47893 0 1492000 -410.47893 -410.47893 1.8075636e-05 -8.3758271e-05 -0.00017476666 0.00031275183 -410.47893 0 1492100 -410.47893 -410.47893 1.0250112e-07 1.7207807e-07 4.8635884e-08 8.6789399e-08 -410.47893 0 1492200 -410.47893 -410.47893 -1.6886103e-08 -8.3195036e-09 -8.6537821e-09 -3.3685023e-08 -410.47893 0 1492300 -410.47893 -410.47893 -4.7621503e-10 -5.0523672e-10 5.2254671e-09 -6.1488755e-09 -410.47893 0 1492400 -410.47893 -410.47893 -9.7404709e-10 -1.5009536e-09 1.3906483e-09 -2.811836e-09 -410.47893 0 1492500 -410.47893 -410.47893 5.7239225e-09 5.3080704e-09 2.280258e-09 9.5834391e-09 -410.47893 0 1492574 -410.47893 -410.47893 1.6978027e-09 2.6509595e-09 1.8685622e-09 5.738865e-10 -410.47893 0 Loop time of 0.870347 on 1 procs for 992 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.478851712 -410.478929237 -410.478929237 Force two-norm initial, final = 0.296522 3.02057e-12 Force max component initial, final = 0.216993 2.26795e-12 Final line search alpha, max atom move = 1 2.26795e-12 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76525 | 0.76525 | 0.76525 | 0.0 | 87.93 Neigh | 0.0052457 | 0.0052457 | 0.0052457 | 0.0 | 0.60 Comm | 0.023885 | 0.023885 | 0.023885 | 0.0 | 2.74 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00093055 | 0.00093055 | 0.00093055 | 0.0 | 0.11 Other | | 0.07486 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1492574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492574 -410.45437 -410.45437 61.331394 -310.16048 251.24096 242.9137 -410.45437 0 1492600 -410.45475 -410.45475 -17.676211 -18.505978 -7.0885988 -27.434056 -410.45475 0 1492700 -410.45479 -410.45479 0.1535898 0.14499206 -0.52826958 0.84404693 -410.45479 0 1492800 -410.45479 -410.45479 -1.2634156 -1.9242408 -0.31565451 -1.5503516 -410.45479 0 1492900 -410.45479 -410.45479 0.018000021 0.0079895938 0.12839089 -0.082380424 -410.45479 0 1493000 -410.45479 -410.45479 -0.0022148268 0.0087272935 -0.004209469 -0.011162305 -410.45479 0 1493100 -410.45479 -410.45479 -6.8332899e-06 -1.5156614e-05 -1.4134583e-05 8.7913273e-06 -410.45479 0 1493200 -410.45479 -410.45479 -8.0641697e-07 -3.1700426e-06 7.6610546e-07 -1.5313781e-08 -410.45479 0 1493300 -410.45479 -410.45479 -8.6195923e-09 1.9150188e-08 2.3053255e-08 -6.8062219e-08 -410.45479 0 1493400 -410.45479 -410.45479 3.3550975e-08 2.6206085e-08 3.2447162e-08 4.1999676e-08 -410.45479 0 1493473 -410.45479 -410.45479 2.7845461e-10 1.5745394e-09 4.9375037e-10 -1.2329259e-09 -410.45479 0 Loop time of 0.810376 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 = -410.454373688 -410.454787787 -410.454787787 Force two-norm initial, final = 0.406481 2.38933e-12 Force max component initial, final = 0.265292 1.34722e-12 Final line search alpha, max atom move = 1 1.34722e-12 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70442 | 0.70442 | 0.70442 | 0.0 | 86.92 Neigh | 0.013092 | 0.013092 | 0.013092 | 0.0 | 1.62 Comm | 0.022275 | 0.022275 | 0.022275 | 0.0 | 2.75 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.0008204 | 0.0008204 | 0.0008204 | 0.0 | 0.10 Other | | 0.06963 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 30 Dangerous builds = 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 : 1493473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493473 -410.41466 -410.41466 72.647445 -343.03661 235.06377 325.91518 -410.41466 0 1493500 -410.41542 -410.41542 -1.3351739 1.1813527 -0.89887631 -4.2879979 -410.41542 0 1493600 -410.41546 -410.41546 3.748872 2.9249029 4.5667924 3.7549207 -410.41546 0 1493700 -410.41547 -410.41547 0.64029243 -0.44743476 0.50018905 1.868123 -410.41547 0 1493800 -410.41547 -410.41547 -0.6737684 -0.70740976 -0.03837059 -1.2755249 -410.41547 0 1493900 -410.41547 -410.41547 -0.0071043282 0.016211513 -0.015415194 -0.022109304 -410.41547 0 1494000 -410.41547 -410.41547 -0.0012452496 9.7168813e-05 -0.00067364298 -0.0031592748 -410.41547 0 1494100 -410.41547 -410.41547 -0.00096036741 -0.00040011999 0.00033370018 -0.0028146824 -410.41547 0 1494200 -410.41547 -410.41547 0.00010915875 0.00011005004 0.00011001028 0.00010741594 -410.41547 0 1494300 -410.41547 -410.41547 -1.4075045e-08 -2.8371268e-07 -1.5232681e-07 3.9381436e-07 -410.41547 0 1494400 -410.41547 -410.41547 -1.2336665e-09 -2.7901004e-09 -3.2992165e-10 -5.8097755e-10 -410.41547 0 1494497 -410.41547 -410.41547 -1.8032076e-09 -3.1806715e-09 -2.4110354e-09 1.8208412e-10 -410.41547 0 Loop time of 0.92933 on 1 procs for 1024 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.414658203 -410.41546559 -410.41546559 Force two-norm initial, final = 0.466027 3.69494e-12 Force max component initial, final = 0.293428 2.72169e-12 Final line search alpha, max atom move = 1 2.72169e-12 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80993 | 0.80993 | 0.80993 | 0.0 | 87.15 Neigh | 0.013186 | 0.013186 | 0.013186 | 0.0 | 1.42 Comm | 0.025741 | 0.025741 | 0.025741 | 0.0 | 2.77 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.0008893 | 0.0008893 | 0.0008893 | 0.0 | 0.10 Other | | 0.07939 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1494497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494497 -410.45796 -410.45796 -95.442192 -10.542863 95.674999 -371.45871 -410.45796 0 1494500 -410.45821 -410.45821 52.34593 167.03745 -469.82764 459.82798 -410.45821 0 1494600 -410.45884 -410.45884 -2.467353 -2.1134314 -2.6842969 -2.6043307 -410.45884 0 1494700 -410.45885 -410.45885 -0.63948788 -0.02907601 -0.65498178 -1.2344058 -410.45885 0 1494800 -410.45885 -410.45885 -0.61669963 -0.44606854 -0.30306431 -1.100966 -410.45885 0 1494900 -410.45885 -410.45885 -0.012900721 0.029933088 -0.09529873 0.026663478 -410.45885 0 1495000 -410.45885 -410.45885 -0.00071058206 -0.0064474842 0.0041363077 0.00017943032 -410.45885 0 1495058 -410.45885 -410.45885 -8.1732857e-05 -0.00025857744 0.00023811141 -0.00022473254 -410.45885 0 Loop time of 0.557497 on 1 procs for 561 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.457959613 -410.458846611 -410.458846611 Force two-norm initial, final = 0.349299 9.87392e-07 Force max component initial, final = 0.317762 2.21179e-07 Final line search alpha, max atom move = 1 2.21179e-07 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47243 | 0.47243 | 0.47243 | 0.0 | 84.74 Neigh | 0.01992 | 0.01992 | 0.01992 | 0.0 | 3.57 Comm | 0.016135 | 0.016135 | 0.016135 | 0.0 | 2.89 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.0005374 | 0.0005374 | 0.0005374 | 0.0 | 0.10 Other | | 0.04837 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 1495058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495058 -410.41479 -410.41479 82.764296 -358.57987 249.84531 357.02744 -410.41479 0 1495100 -410.4157 -410.4157 6.1564121 -6.3310841 10.40924 14.39108 -410.4157 0 1495200 -410.41573 -410.41573 0.9068557 -1.4702858 0.93660435 3.2542486 -410.41573 0 1495300 -410.41573 -410.41573 0.86175429 3.2162208 0.31376611 -0.94472406 -410.41573 0 1495400 -410.41573 -410.41573 0.15096091 -0.034278059 -0.075684538 0.56284533 -410.41573 0 1495500 -410.41573 -410.41573 0.0036565872 -0.012857552 0.080874395 -0.057047082 -410.41573 0 1495600 -410.41573 -410.41573 0.0018427866 0.0015456832 0.0019474152 0.0020352614 -410.41573 0 1495700 -410.41573 -410.41573 -6.6307102e-06 -4.3318325e-06 -5.9505935e-06 -9.6097047e-06 -410.41573 0 1495800 -410.41573 -410.41573 3.9251513e-07 -6.9313097e-06 9.0812686e-06 -9.7241349e-07 -410.41573 0 1495900 -410.41573 -410.41573 4.1634362e-09 3.3907537e-09 9.964177e-09 -8.6462218e-10 -410.41573 0 1495955 -410.41573 -410.41573 -3.7238327e-08 -6.0460628e-08 -1.5299848e-08 -3.5954505e-08 -410.41573 0 Loop time of 0.871076 on 1 procs for 897 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.414791269 -410.4157341 -410.4157341 Force two-norm initial, final = 0.498039 6.18991e-11 Force max component initial, final = 0.306719 5.17361e-11 Final line search alpha, max atom move = 1 5.17361e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75113 | 0.75113 | 0.75113 | 0.0 | 86.23 Neigh | 0.020862 | 0.020862 | 0.020862 | 0.0 | 2.39 Comm | 0.024164 | 0.024164 | 0.024164 | 0.0 | 2.77 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.02 Modify | 0.00089049 | 0.00089049 | 0.00089049 | 0.0 | 0.10 Other | | 0.07388 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 1495955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495955 -410.36756 -410.36756 101.5227 -334.34139 227.14968 411.75981 -410.36756 0 1496000 -410.36867 -410.36867 -20.428824 -30.051045 -1.9597762 -29.275652 -410.36867 0 1496100 -410.36871 -410.36871 1.8696958 3.9988522 1.7710724 -0.16083727 -410.36871 0 1496200 -410.36871 -410.36871 -0.14050752 -0.35918011 0.16074998 -0.22309243 -410.36871 0 1496300 -410.36871 -410.36871 -0.15512253 -0.064438747 -0.26626357 -0.13466528 -410.36871 0 1496400 -410.36871 -410.36871 -0.013273177 -0.00987383 -0.015553294 -0.014392407 -410.36871 0 1496500 -410.36871 -410.36871 -1.1737855e-05 3.8146553e-06 1.6868278e-06 -4.071505e-05 -410.36871 0 1496600 -410.36871 -410.36871 1.6899408e-07 1.967075e-07 2.7234874e-07 3.792599e-08 -410.36871 0 1496700 -410.36871 -410.36871 -1.9952865e-07 -7.8190762e-08 -2.6215364e-07 -2.5824156e-07 -410.36871 0 1496795 -410.36871 -410.36871 3.21744e-09 4.8277051e-09 7.873803e-10 4.0372346e-09 -410.36871 0 Loop time of 0.780307 on 1 procs for 840 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.367556366 -410.368706003 -410.368706003 Force two-norm initial, final = 0.511808 5.84666e-12 Force max component initial, final = 0.352236 4.13135e-12 Final line search alpha, max atom move = 1 4.13135e-12 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67289 | 0.67289 | 0.67289 | 0.0 | 86.23 Neigh | 0.017737 | 0.017737 | 0.017737 | 0.0 | 2.27 Comm | 0.021997 | 0.021997 | 0.021997 | 0.0 | 2.82 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 0.10 Other | | 0.06678 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1496795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496795 -410.32197 -410.32197 112.62667 -290.98309 202.25339 426.6097 -410.32197 0 1496800 -410.32273 -410.32273 -219.63551 -293.92893 -78.887869 -286.08974 -410.32273 0 1496900 -410.32301 -410.32301 5.7453383 7.2198384 2.2695036 7.746673 -410.32301 0 1497000 -410.32301 -410.32301 2.180037 1.4205504 3.1133064 2.0062543 -410.32301 0 1497100 -410.32301 -410.32301 0.2642568 0.20585232 -1.6874695 2.2743876 -410.32301 0 1497200 -410.32301 -410.32301 -1.7014251e-05 -0.0140741 0.002065987 0.01195707 -410.32301 0 1497300 -410.32301 -410.32301 0.0005468874 0.00093204928 0.0003035488 0.00040506411 -410.32301 0 1497400 -410.32301 -410.32301 -4.9773598e-06 -9.6917015e-06 4.0101386e-06 -9.2505165e-06 -410.32301 0 1497456 -410.32301 -410.32301 -2.2169467e-08 -4.1158787e-08 -2.5905592e-08 5.559801e-10 -410.32301 0 Loop time of 0.638613 on 1 procs for 661 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.321969386 -410.323013215 -410.323013215 Force two-norm initial, final = 0.492496 8.56453e-11 Force max component initial, final = 0.364976 3.52236e-11 Final line search alpha, max atom move = 1 3.52236e-11 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54359 | 0.54359 | 0.54359 | 0.0 | 85.12 Neigh | 0.021271 | 0.021271 | 0.021271 | 0.0 | 3.33 Comm | 0.018606 | 0.018606 | 0.018606 | 0.0 | 2.91 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00058603 | 0.00058603 | 0.00058603 | 0.0 | 0.09 Other | | 0.05444 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19499 ave 19499 max 19499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19499 Ave neighs/atom = 168.095 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 : 1497456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497456 -410.28178 -410.28178 145.00013 -198.33097 186.02292 447.30843 -410.28178 0 1497500 -410.28269 -410.28269 -12.295265 -7.3891716 -23.934205 -5.5624175 -410.28269 0 1497600 -410.28274 -410.28274 -0.51379576 -2.7787386 0.0072936933 1.2300576 -410.28274 0 1497700 -410.28274 -410.28274 0.059898532 0.15287025 -0.38646274 0.41328809 -410.28274 0 1497800 -410.28274 -410.28274 -0.0060807797 -0.026667732 0.13185003 -0.12342464 -410.28274 0 1497900 -410.28274 -410.28274 0.0028295593 -0.00098056207 -0.00032420103 0.0097934409 -410.28274 0 1498000 -410.28274 -410.28274 1.7780168e-06 -3.1477644e-06 3.5819435e-06 4.8998713e-06 -410.28274 0 1498100 -410.28274 -410.28274 -2.8236894e-08 -4.9596061e-08 1.0035534e-09 -3.6118174e-08 -410.28274 0 1498155 -410.28274 -410.28274 2.8579831e-09 8.1109516e-09 1.1901075e-10 3.43987e-10 -410.28274 0 Loop time of 0.655772 on 1 procs for 699 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.281781744 -410.282743883 -410.282743883 Force two-norm initial, final = 0.464196 7.45079e-12 Force max component initial, final = 0.382719 6.94171e-12 Final line search alpha, max atom move = 1 6.94171e-12 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56467 | 0.56467 | 0.56467 | 0.0 | 86.11 Neigh | 0.016655 | 0.016655 | 0.016655 | 0.0 | 2.54 Comm | 0.018281 | 0.018281 | 0.018281 | 0.0 | 2.79 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00064468 | 0.00064468 | 0.00064468 | 0.0 | 0.10 Other | | 0.05539 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 1498155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498155 -410.25121 -410.25121 122.87612 -122.54625 138.71118 352.46341 -410.25121 0 1498200 -410.25179 -410.25179 2.7720189 4.1907901 9.6848575 -5.5595908 -410.25179 0 1498300 -410.25181 -410.25181 -0.067937741 1.0404974 -1.7052881 0.46097753 -410.25181 0 1498400 -410.25181 -410.25181 1.0341258 1.0238974 0.43531657 1.6431635 -410.25181 0 1498500 -410.25181 -410.25181 0.006303434 -0.052080811 0.039858525 0.031132588 -410.25181 0 1498600 -410.25181 -410.25181 -0.00020435347 -0.0021788031 -0.00020299702 0.0017687397 -410.25181 0 1498700 -410.25181 -410.25181 -2.6897148e-06 7.7417022e-05 -6.9508151e-05 -1.5978015e-05 -410.25181 0 1498800 -410.25181 -410.25181 2.5911617e-08 -3.3266468e-07 7.2507569e-08 3.3789196e-07 -410.25181 0 1498900 -410.25181 -410.25181 2.695509e-09 -1.569024e-08 4.6551084e-09 1.9121659e-08 -410.25181 0 1498996 -410.25181 -410.25181 5.8120842e-09 1.0555308e-08 -4.5561206e-09 1.1437065e-08 -410.25181 0 Loop time of 0.822817 on 1 procs for 841 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.251210766 -410.251808008 -410.251808008 Force two-norm initial, final = 0.354099 1.39934e-11 Force max component initial, final = 0.301606 9.78629e-12 Final line search alpha, max atom move = 1 9.78629e-12 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71059 | 0.71059 | 0.71059 | 0.0 | 86.36 Neigh | 0.016482 | 0.016482 | 0.016482 | 0.0 | 2.00 Comm | 0.022987 | 0.022987 | 0.022987 | 0.0 | 2.79 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.00084662 | 0.00084662 | 0.00084662 | 0.0 | 0.10 Other | | 0.07177 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 1498996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498996 -410.23086 -410.23086 84.316541 -67.222517 84.699064 235.47307 -410.23086 0 1499000 -410.23091 -410.23091 -110.78449 -173.64475 -243.91528 85.206571 -410.23091 0 1499100 -410.23112 -410.23112 -3.0022755 -3.9422203 -0.18959068 -4.8750156 -410.23112 0 1499200 -410.23112 -410.23112 0.309444 1.2852853 -0.067252135 -0.28970115 -410.23112 0 1499300 -410.23112 -410.23112 0.20254964 0.48992271 -0.54870055 0.66642676 -410.23112 0 1499400 -410.23112 -410.23112 0.080098293 0.02446335 0.15593149 0.059900043 -410.23112 0 1499500 -410.23112 -410.23112 0.0044927218 0.0041546393 0.0050175507 0.0043059754 -410.23112 0 1499600 -410.23112 -410.23112 7.0139027e-05 0.00012965817 -7.7642059e-06 8.8523113e-05 -410.23112 0 1499700 -410.23112 -410.23112 -1.1701971e-08 2.6300569e-08 -9.8739664e-08 3.7333182e-08 -410.23112 0 1499800 -410.23112 -410.23112 -1.0897555e-08 -4.2738808e-08 4.2709883e-08 -3.266374e-08 -410.23112 0 1499900 -410.23112 -410.23112 -1.0218728e-09 4.7686481e-10 -8.0741297e-10 -2.7350701e-09 -410.23112 0 1499984 -410.23112 -410.23112 -1.95642e-09 -3.7123805e-09 -3.7918201e-09 1.6349407e-09 -410.23112 0 Loop time of 0.894488 on 1 procs for 988 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.230856543 -410.231115689 -410.231115689 Force two-norm initial, final = 0.230581 4.94152e-12 Force max component initial, final = 0.201517 3.24519e-12 Final line search alpha, max atom move = 1 3.24519e-12 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78268 | 0.78268 | 0.78268 | 0.0 | 87.50 Neigh | 0.0093246 | 0.0093246 | 0.0093246 | 0.0 | 1.04 Comm | 0.024322 | 0.024322 | 0.024322 | 0.0 | 2.72 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00085402 | 0.00085402 | 0.00085402 | 0.0 | 0.10 Other | | 0.07714 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1499984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499984 -410.22233 -410.22233 54.638179 14.239659 36.29288 113.382 -410.22233 0 1500000 -410.22239 -410.22239 5.4694843 2.0288843 7.9323584 6.4472104 -410.22239 0 1500100 -410.2224 -410.2224 4.4741597 3.0482305 6.6485345 3.7257142 -410.2224 0 1500200 -410.2224 -410.2224 1.8338627 4.3287232 1.4723186 -0.29945368 -410.2224 0 1500300 -410.2224 -410.2224 1.2423236 1.0623131 2.534138 0.13051988 -410.2224 0 1500400 -410.2224 -410.2224 0.052737862 0.071009369 0.049240961 0.037963257 -410.2224 0 1500500 -410.2224 -410.2224 0.0032153217 0.0019239553 0.0065772923 0.0011447173 -410.2224 0 1500600 -410.2224 -410.2224 4.0998228e-05 0.00010613582 -7.6040673e-05 9.2899538e-05 -410.2224 0 1500700 -410.2224 -410.2224 2.9987443e-05 2.7247621e-05 3.330059e-05 2.9414118e-05 -410.2224 0 1500800 -410.2224 -410.2224 2.8894491e-09 -2.8798516e-09 2.5175155e-08 -1.3626956e-08 -410.2224 0 1500829 -410.2224 -410.2224 -3.1217893e-09 -5.9505906e-09 -3.8167372e-09 4.019599e-10 -410.2224 0 Loop time of 0.787858 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 = -410.222333546 -410.222400215 -410.222400215 Force two-norm initial, final = 0.1074 8.12827e-12 Force max component initial, final = 0.0970388 5.09307e-12 Final line search alpha, max atom move = 1 5.09307e-12 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68851 | 0.68851 | 0.68851 | 0.0 | 87.39 Neigh | 0.008441 | 0.008441 | 0.008441 | 0.0 | 1.07 Comm | 0.021578 | 0.021578 | 0.021578 | 0.0 | 2.74 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00080562 | 0.00080562 | 0.00080562 | 0.0 | 0.10 Other | | 0.06838 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 20 Dangerous builds = 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 : 1500829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500829 -410.22508 -410.22508 -29.640073 -27.27613 -17.47313 -44.170958 -410.22508 0 1500900 -410.22511 -410.22511 -1.3388315 -5.3974375 0.83468568 0.54625724 -410.22511 0 1501000 -410.22511 -410.22511 0.18215252 -0.49083414 1.7633216 -0.72602992 -410.22511 0 1501100 -410.22511 -410.22511 -0.011755327 -0.0089672067 0.027433564 -0.053732337 -410.22511 0 1501200 -410.22511 -410.22511 7.5633015e-05 0.00016884994 7.132842e-06 5.091626e-05 -410.22511 0 1501300 -410.22511 -410.22511 1.7019103e-05 1.8139975e-05 1.6574389e-05 1.6342945e-05 -410.22511 0 1501400 -410.22511 -410.22511 1.2772306e-09 -8.1067634e-10 1.0577404e-09 3.5846277e-09 -410.22511 0 1501500 -410.22511 -410.22511 4.3233639e-10 -2.184511e-10 1.6601059e-10 1.3494497e-09 -410.22511 0 1501511 -410.22511 -410.22511 -6.2147732e-11 -1.8962047e-09 -3.7262371e-09 5.4359987e-09 -410.22511 0 Loop time of 0.621875 on 1 procs for 682 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.225084839 -410.225109368 -410.225109368 Force two-norm initial, final = 0.0509638 6.08549e-12 Force max component initial, final = 0.0378057 4.6526e-12 Final line search alpha, max atom move = 1 4.6526e-12 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55001 | 0.55001 | 0.55001 | 0.0 | 88.44 Neigh | 0.0023298 | 0.0023298 | 0.0023298 | 0.0 | 0.37 Comm | 0.016419 | 0.016419 | 0.016419 | 0.0 | 2.64 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00059819 | 0.00059819 | 0.00059819 | 0.0 | 0.10 Other | | 0.05239 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 1501511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501511 -410.23971 -410.23971 -65.312401 40.79108 -65.021854 -171.70643 -410.23971 0 1501600 -410.23987 -410.23987 -1.5285155 -2.9596078 -4.414271 2.7883325 -410.23987 0 1501700 -410.23987 -410.23987 -0.63735989 -1.2060024 -0.053075705 -0.6530016 -410.23987 0 1501800 -410.23987 -410.23987 -0.043261389 -0.053010576 -0.059242605 -0.017530987 -410.23987 0 1501900 -410.23987 -410.23987 -0.00098181984 -0.00088937394 -0.00088169848 -0.0011743871 -410.23987 0 1502000 -410.23987 -410.23987 -6.02723e-09 2.0781679e-09 -6.7428194e-09 -1.3417039e-08 -410.23987 0 1502001 -410.23987 -410.23987 4.4026716e-09 7.0831857e-09 4.5381736e-09 1.5866557e-09 -410.23987 0 Loop time of 0.459244 on 1 procs for 490 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.239713576 -410.239871683 -410.239871683 Force two-norm initial, final = 0.168616 9.10957e-12 Force max component initial, final = 0.146959 6.06177e-12 Final line search alpha, max atom move = 1 6.06177e-12 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38774 | 0.38774 | 0.38774 | 0.0 | 84.43 Neigh | 0.020223 | 0.020223 | 0.020223 | 0.0 | 4.40 Comm | 0.0131 | 0.0131 | 0.0131 | 0.0 | 2.85 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.09 Other | | 0.03768 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 1502001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502001 -410.26471 -410.26471 -99.839431 105.16184 -116.74371 -287.93643 -410.26471 0 1502100 -410.26516 -410.26516 -0.99032876 -0.52084258 -0.05619707 -2.3939466 -410.26516 0 1502200 -410.26516 -410.26516 -0.039638394 -0.44580482 -0.10405133 0.43094097 -410.26516 0 1502300 -410.26516 -410.26516 0.050066468 0.03671563 -8.0557334e-05 0.11356433 -410.26516 0 1502400 -410.26516 -410.26516 0.0046387528 0.02574774 0.00042098503 -0.012252467 -410.26516 0 1502427 -410.26516 -410.26516 -0.0031798711 -0.0010239453 -0.0061006408 -0.0024150272 -410.26516 0 Loop time of 0.403547 on 1 procs for 426 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 = -410.264714263 -410.265159227 -410.265159227 Force two-norm initial, final = 0.292695 5.72534e-06 Force max component initial, final = 0.246424 5.22086e-06 Final line search alpha, max atom move = 1 5.22086e-06 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34113 | 0.34113 | 0.34113 | 0.0 | 84.53 Neigh | 0.017377 | 0.017377 | 0.017377 | 0.0 | 4.31 Comm | 0.011538 | 0.011538 | 0.011538 | 0.0 | 2.86 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.0003655 | 0.0003655 | 0.0003655 | 0.0 | 0.09 Other | | 0.03307 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1502427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502427 -410.29947 -410.29947 -124.88866 164.69155 -159.67215 -379.68537 -410.29947 0 1502500 -410.30023 -410.30023 -3.6992225 -3.3609545 4.9175149 -12.654228 -410.30023 0 1502600 -410.30024 -410.30024 0.1620013 0.36213098 0.19853602 -0.074663102 -410.30024 0 1502700 -410.30024 -410.30024 0.11205498 0.067453236 0.11643336 0.15227833 -410.30024 0 1502800 -410.30024 -410.30024 0.037778996 0.23769285 0.17697715 -0.30133302 -410.30024 0 1502900 -410.30024 -410.30024 0.019857994 -0.065996948 0.033107548 0.092463381 -410.30024 0 1503000 -410.30024 -410.30024 0.0019659058 4.1134483e-05 0.00087338058 0.0049832023 -410.30024 0 1503100 -410.30024 -410.30024 0.0041406775 0.0018328035 0.006784657 0.0038045721 -410.30024 0 1503132 -410.30024 -410.30024 6.6868293e-07 -6.1705299e-05 5.9697622e-05 4.0137259e-06 -410.30024 0 Loop time of 0.67236 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 = -410.299473133 -410.300239983 -410.300239983 Force two-norm initial, final = 0.394692 4.91046e-07 Force max component initial, final = 0.324917 1.02695e-07 Final line search alpha, max atom move = 1 1.02695e-07 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57032 | 0.57032 | 0.57032 | 0.0 | 84.82 Neigh | 0.025803 | 0.025803 | 0.025803 | 0.0 | 3.84 Comm | 0.019299 | 0.019299 | 0.019299 | 0.0 | 2.87 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00063634 | 0.00063634 | 0.00063634 | 0.0 | 0.09 Other | | 0.0562 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 59 Dangerous builds = 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 : 1503132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503132 -410.34075 -410.34075 -118.9219 259.11849 -193.38083 -422.50335 -410.34075 0 1503200 -410.34175 -410.34175 4.4929015 7.1854903 -2.1697135 8.4629278 -410.34175 0 1503300 -410.34178 -410.34178 -0.22852916 0.74446849 -1.5234509 0.093394968 -410.34178 0 1503400 -410.34178 -410.34178 0.087272412 0.089307823 -0.011819171 0.18432858 -410.34178 0 1503500 -410.34178 -410.34178 -0.44805855 -0.36467592 -0.61195157 -0.36754816 -410.34178 0 1503600 -410.34178 -410.34178 -0.00036103084 -0.0025695667 -0.00089379934 0.0023802736 -410.34178 0 1503700 -410.34178 -410.34178 -0.0001066392 -0.00023371625 -0.00014557736 5.9376007e-05 -410.34178 0 1503713 -410.34178 -410.34178 3.3923826e-05 -0.0001209829 0.00034641617 -0.00012366179 -410.34178 0 Loop time of 0.547917 on 1 procs for 581 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.340746021 -410.341777387 -410.341777387 Force two-norm initial, final = 0.471561 5.47927e-07 Force max component initial, final = 0.36152 2.96415e-07 Final line search alpha, max atom move = 1 2.96415e-07 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45428 | 0.45428 | 0.45428 | 0.0 | 82.91 Neigh | 0.033479 | 0.033479 | 0.033479 | 0.0 | 6.11 Comm | 0.016178 | 0.016178 | 0.016178 | 0.0 | 2.95 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.02 Modify | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.09 Other | | 0.04339 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 78 Dangerous builds = 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 : 1503713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503713 -410.38503 -410.38503 -105.96082 307.43865 -217.75086 -407.57026 -410.38503 0 1503800 -410.38612 -410.38612 -21.764003 -10.237208 -38.552765 -16.502037 -410.38612 0 1503900 -410.38613 -410.38613 -0.59123919 -0.22816845 -0.77836779 -0.76718134 -410.38613 0 1504000 -410.38613 -410.38613 -0.51786168 -0.49344582 -0.20263064 -0.85750857 -410.38613 0 1504100 -410.38613 -410.38613 -0.0029376112 0.010531837 -0.049996806 0.030652136 -410.38613 0 1504200 -410.38613 -410.38613 -0.00022435511 0.0030073758 0.0018957887 -0.0055762299 -410.38613 0 1504300 -410.38613 -410.38613 -6.2733439e-07 -8.6001595e-06 1.6424439e-05 -9.7062824e-06 -410.38613 0 1504400 -410.38613 -410.38613 1.2882965e-07 3.6031097e-07 1.6765387e-07 -1.4147588e-07 -410.38613 0 1504460 -410.38613 -410.38613 2.2862694e-07 -2.5475579e-07 2.722903e-07 6.683463e-07 -410.38613 0 Loop time of 0.704994 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 = -410.385027857 -410.386132654 -410.386132654 Force two-norm initial, final = 0.491986 6.57298e-10 Force max component initial, final = 0.348705 5.71886e-10 Final line search alpha, max atom move = 1 5.71886e-10 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60461 | 0.60461 | 0.60461 | 0.0 | 85.76 Neigh | 0.020095 | 0.020095 | 0.020095 | 0.0 | 2.85 Comm | 0.019767 | 0.019767 | 0.019767 | 0.0 | 2.80 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00065684 | 0.00065684 | 0.00065684 | 0.0 | 0.09 Other | | 0.05974 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1504460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504460 -410.42856 -410.42856 -99.381622 337.15804 -245.93374 -389.36916 -410.42856 0 1504500 -410.42959 -410.42959 -12.920567 -6.5008799 -31.311913 -0.94890746 -410.42959 0 1504600 -410.42966 -410.42966 0.676326 3.1818015 -2.535747 1.3829235 -410.42966 0 1504700 -410.42966 -410.42966 -0.86867464 -0.29557597 0.070933923 -2.3813819 -410.42966 0 1504800 -410.42966 -410.42966 -0.1023463 0.28640616 -0.36751934 -0.22592573 -410.42966 0 1504900 -410.42966 -410.42966 -0.52657111 -0.32799357 -0.81691289 -0.43480687 -410.42966 0 1505000 -410.42966 -410.42966 -0.011220912 -0.018799727 0.0013340455 -0.016197056 -410.42966 0 1505100 -410.42966 -410.42966 0.007365568 0.0052955821 0.0068286822 0.0099724397 -410.42966 0 1505196 -410.42966 -410.42966 -1.8598157e-06 0.00010358744 -9.151101e-05 -1.7655877e-05 -410.42966 0 Loop time of 0.680764 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 = -410.428555048 -410.429661785 -410.429661785 Force two-norm initial, final = 0.503772 1.58081e-07 Force max component initial, final = 0.333096 8.85801e-08 Final line search alpha, max atom move = 1 8.85801e-08 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58573 | 0.58573 | 0.58573 | 0.0 | 86.04 Neigh | 0.018243 | 0.018243 | 0.018243 | 0.0 | 2.68 Comm | 0.019015 | 0.019015 | 0.019015 | 0.0 | 2.79 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00060534 | 0.00060534 | 0.00060534 | 0.0 | 0.09 Other | | 0.05704 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 44 Dangerous builds = 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 : 1505196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505196 -410.46562 -410.46562 -82.266873 347.76633 -265.89915 -328.6678 -410.46562 0 1505200 -410.4661 -410.4661 196.82563 383.80977 -2.6311144 209.29823 -410.4661 0 1505300 -410.46635 -410.46635 -1.3351678 -1.5585491 -1.7967904 -0.65016395 -410.46635 0 1505400 -410.46635 -410.46635 -1.0512087 -0.85278068 -1.2054017 -1.0954438 -410.46635 0 1505500 -410.46635 -410.46635 -0.082345367 0.043152315 -0.4895255 0.19933708 -410.46635 0 1505600 -410.46635 -410.46635 0.022550907 0.12821947 -0.0029251405 -0.057641607 -410.46635 0 1505700 -410.46635 -410.46635 0.0080107817 -0.0052572925 0.0049541697 0.024335468 -410.46635 0 1505800 -410.46635 -410.46635 -0.00020869878 -0.0010216034 0.00017023774 0.00022526934 -410.46635 0 1505900 -410.46635 -410.46635 4.4995149e-08 -4.954757e-08 4.3995284e-06 -4.2149954e-06 -410.46635 0 1506000 -410.46635 -410.46635 5.6429973e-08 4.4146147e-08 6.6322879e-08 5.8820893e-08 -410.46635 0 1506094 -410.46635 -410.46635 -2.8384807e-09 -2.4780011e-09 -3.4923441e-09 -2.545097e-09 -410.46635 0 Loop time of 0.807729 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 = -410.465622408 -410.46635064 -410.46635064 Force two-norm initial, final = 0.479263 5.12255e-12 Force max component initial, final = 0.29747 2.98768e-12 Final line search alpha, max atom move = 1 2.98768e-12 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70333 | 0.70333 | 0.70333 | 0.0 | 87.08 Neigh | 0.013779 | 0.013779 | 0.013779 | 0.0 | 1.71 Comm | 0.022176 | 0.022176 | 0.022176 | 0.0 | 2.75 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00075483 | 0.00075483 | 0.00075483 | 0.0 | 0.09 Other | | 0.06752 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1506094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506094 -410.48792 -410.48792 -60.869814 318.38804 -275.91093 -225.08655 -410.48792 0 1506100 -410.48818 -410.48818 -114.64447 -102.22873 -81.020534 -160.68413 -410.48818 0 1506200 -410.48827 -410.48827 -2.6382623 -0.8532427 -3.154145 -3.9073992 -410.48827 0 1506300 -410.48827 -410.48827 0.18713212 0.095015709 0.27804565 0.18833501 -410.48827 0 1506400 -410.48827 -410.48827 0.019937734 0.017801453 -0.034610979 0.076622729 -410.48827 0 1506500 -410.48827 -410.48827 -0.0015597584 -0.00050765853 -0.00010845602 -0.0040631608 -410.48827 0 1506600 -410.48827 -410.48827 -2.8190837e-07 -1.5822909e-06 4.4260332e-06 -3.6894673e-06 -410.48827 0 1506700 -410.48827 -410.48827 2.9339782e-09 1.0095561e-08 1.9041008e-09 -3.1977271e-09 -410.48827 0 1506800 -410.48827 -410.48827 1.0253733e-09 4.5927266e-10 1.2201865e-09 1.3966607e-09 -410.48827 0 1506900 -410.48827 -410.48827 1.2713937e-09 -3.2749557e-10 1.7901361e-09 2.3515405e-09 -410.48827 0 1506965 -410.48827 -410.48827 -1.1521615e-09 -1.5606062e-09 -1.0572916e-09 -8.3858663e-10 -410.48827 0 Loop time of 0.785074 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 = -410.48791813 -410.488270809 -410.488270809 Force two-norm initial, final = 0.413706 2.42279e-12 Force max component initial, final = 0.272322 1.33435e-12 Final line search alpha, max atom move = 1 1.33435e-12 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68953 | 0.68953 | 0.68953 | 0.0 | 87.83 Neigh | 0.0072672 | 0.0072672 | 0.0072672 | 0.0 | 0.93 Comm | 0.021323 | 0.021323 | 0.021323 | 0.0 | 2.72 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00073147 | 0.00073147 | 0.00073147 | 0.0 | 0.09 Other | | 0.06606 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1506965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506965 -410.49004 -410.49004 -40.118055 259.60876 -277.2969 -102.66602 -410.49004 0 1507000 -410.49012 -410.49012 -7.8348092 -9.7414778 -10.782409 -2.9805412 -410.49012 0 1507100 -410.49012 -410.49012 -0.067870493 -0.12174804 -0.043318898 -0.038544543 -410.49012 0 1507200 -410.49012 -410.49012 0.013317097 0.074897828 0.0099479218 -0.044894459 -410.49012 0 1507300 -410.49012 -410.49012 0.00042531813 -0.0023238787 5.6356299e-05 0.0035434768 -410.49012 0 1507400 -410.49012 -410.49012 -1.6263493e-07 4.0851343e-08 1.0478656e-07 -6.3354268e-07 -410.49012 0 1507417 -410.49012 -410.49012 4.4240495e-08 2.1874043e-08 4.962958e-08 6.121786e-08 -410.49012 0 Loop time of 0.435011 on 1 procs for 452 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.490036764 -410.49012445 -410.49012445 Force two-norm initial, final = 0.33707 7.33782e-11 Force max component initial, final = 0.237164 5.2359e-11 Final line search alpha, max atom move = 1 5.2359e-11 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36995 | 0.36995 | 0.36995 | 0.0 | 85.04 Neigh | 0.016299 | 0.016299 | 0.016299 | 0.0 | 3.75 Comm | 0.011716 | 0.011716 | 0.011716 | 0.0 | 2.69 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.02 Modify | 0.00041819 | 0.00041819 | 0.00041819 | 0.0 | 0.10 Other | | 0.03655 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 1507417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507417 -410.46842 -410.46842 60.236961 220.29419 -251.5349 211.95159 -410.46842 0 1507500 -410.46887 -410.46887 7.2174088 9.7836339 4.1681487 7.7004437 -410.46887 0 1507600 -410.4689 -410.4689 -1.3190593 -0.26166943 -2.5634361 -1.1320725 -410.4689 0 1507700 -410.4689 -410.4689 -0.045481432 -0.050753802 -0.039547459 -0.046143034 -410.4689 0 1507752 -410.4689 -410.4689 0.013211644 0.010440733 0.016037321 0.013156878 -410.4689 0 Loop time of 0.380232 on 1 procs for 335 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.468422039 -410.46889845 -410.46889845 Force two-norm initial, final = 0.34693 2.35558e-05 Force max component initial, final = 0.215123 1.37194e-05 Final line search alpha, max atom move = 1 1.37194e-05 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31937 | 0.31937 | 0.31937 | 0.0 | 83.99 Neigh | 0.013992 | 0.013992 | 0.013992 | 0.0 | 3.68 Comm | 0.01165 | 0.01165 | 0.01165 | 0.0 | 3.06 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.01 Modify | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 0.11 Other | | 0.03476 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 34 Dangerous builds = 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 : 1507752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507752 -410.4221 -410.4221 187.16357 165.47889 -191.77118 587.78301 -410.4221 0 1507800 -410.42357 -410.42357 13.726369 12.988046 27.290584 0.90047655 -410.42357 0 1507900 -410.42362 -410.42362 0.55955184 0.53529109 0.57288618 0.57047827 -410.42362 0 1508000 -410.42362 -410.42362 -0.081065031 -0.27872808 0.024732124 0.010800868 -410.42362 0 1508100 -410.42362 -410.42362 0.0045006654 -0.017397152 0.013246887 0.017652262 -410.42362 0 1508200 -410.42362 -410.42362 5.7467034e-06 1.1149505e-05 2.2989935e-05 -1.689933e-05 -410.42362 0 1508300 -410.42362 -410.42362 -7.0822304e-07 -7.0017557e-07 -9.312726e-07 -4.9322096e-07 -410.42362 0 1508316 -410.42362 -410.42362 -5.2100359e-08 1.1528626e-07 4.1448989e-08 -3.1303633e-07 -410.42362 0 Loop time of 0.562541 on 1 procs for 564 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 = -410.42210358 -410.423617094 -410.423617094 Force two-norm initial, final = 0.567541 2.96444e-10 Force max component initial, final = 0.50272 2.67697e-10 Final line search alpha, max atom move = 1 2.67697e-10 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47012 | 0.47012 | 0.47012 | 0.0 | 83.57 Neigh | 0.028153 | 0.028153 | 0.028153 | 0.0 | 5.00 Comm | 0.016413 | 0.016413 | 0.016413 | 0.0 | 2.92 Output | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.02 Modify | 0.00051928 | 0.00051928 | 0.00051928 | 0.0 | 0.09 Other | | 0.04722 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 1508316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508316 -410.35324 -410.35324 208.08437 39.07534 -155.6092 740.78698 -410.35324 0 1508400 -410.35599 -410.35599 48.346439 71.508719 38.305084 35.225514 -410.35599 0 1508500 -410.35601 -410.35601 2.2844284 2.2301036 2.7112701 1.9119116 -410.35601 0 1508600 -410.35601 -410.35601 1.4702999 3.4776674 -2.42232 3.3555523 -410.35601 0 1508700 -410.35601 -410.35601 0.077928629 0.21441431 0.44795142 -0.42857984 -410.35601 0 1508800 -410.35601 -410.35601 0.0018911705 -0.020875741 0.013093338 0.013455914 -410.35601 0 1508900 -410.35601 -410.35601 0.00011297026 0.00017673565 -0.00011787269 0.00028004781 -410.35601 0 1509000 -410.35601 -410.35601 1.7696797e-06 2.8433436e-06 1.8751682e-06 5.9052732e-07 -410.35601 0 1509100 -410.35601 -410.35601 7.7122272e-10 -1.2163235e-09 2.2358785e-09 1.2941132e-09 -410.35601 0 1509126 -410.35601 -410.35601 8.3463658e-10 9.0195699e-10 3.9955092e-10 1.2024018e-09 -410.35601 0 Loop time of 0.772235 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 = -410.353242072 -410.35600685 -410.35600685 Force two-norm initial, final = 0.682331 3.3179e-12 Force max component initial, final = 0.633671 1.02834e-12 Final line search alpha, max atom move = 1 1.02834e-12 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66036 | 0.66036 | 0.66036 | 0.0 | 85.51 Neigh | 0.02504 | 0.02504 | 0.02504 | 0.0 | 3.24 Comm | 0.021757 | 0.021757 | 0.021757 | 0.0 | 2.82 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00075459 | 0.00075459 | 0.00075459 | 0.0 | 0.10 Other | | 0.06418 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 62 Dangerous builds = 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 : 1509126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509126 -410.26788 -410.26788 303.7286 14.701539 -71.21128 967.69555 -410.26788 0 1509200 -410.27228 -410.27228 -1.7079321 5.7135031 -29.243506 18.406207 -410.27228 0 1509300 -410.27236 -410.27236 0.1398245 0.21694202 0.27170382 -0.069172329 -410.27236 0 1509400 -410.27236 -410.27236 0.1142477 0.29458599 -0.12054422 0.16870133 -410.27236 0 1509500 -410.27236 -410.27236 0.046926611 0.096910636 -0.13200005 0.17586924 -410.27236 0 1509600 -410.27236 -410.27236 -0.00021641677 -0.00035801529 0.00022385445 -0.00051508948 -410.27236 0 1509700 -410.27236 -410.27236 7.278033e-08 2.5609232e-07 2.3177172e-08 -6.0928498e-08 -410.27236 0 1509800 -410.27236 -410.27236 7.8506023e-07 1.0763305e-06 5.1834627e-07 7.6050389e-07 -410.27236 0 1509900 -410.27236 -410.27236 -2.7420132e-10 -1.6734646e-09 -2.7591928e-09 3.6100534e-09 -410.27236 0 1509930 -410.27236 -410.27236 4.2311204e-09 6.765716e-09 6.5476744e-10 5.2728778e-09 -410.27236 0 Loop time of 0.77125 on 1 procs for 804 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 = -410.267879913 -410.272356842 -410.272356842 Force two-norm initial, final = 0.873785 7.87871e-12 Force max component initial, final = 0.827908 5.79061e-12 Final line search alpha, max atom move = 1 5.79061e-12 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65318 | 0.65318 | 0.65318 | 0.0 | 84.69 Neigh | 0.031639 | 0.031639 | 0.031639 | 0.0 | 4.10 Comm | 0.022114 | 0.022114 | 0.022114 | 0.0 | 2.87 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.02 Modify | 0.00073004 | 0.00073004 | 0.00073004 | 0.0 | 0.09 Other | | 0.06346 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 1509930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509930 -410.17355 -410.17355 298.29772 -118.83209 -71.878466 1085.6037 -410.17355 0 1510000 -410.17887 -410.17887 -44.854484 -5.9784475 -104.58408 -24.000922 -410.17887 0 1510100 -410.17897 -410.17897 2.4488556 2.2420911 2.0749399 3.0295356 -410.17897 0 1510200 -410.17898 -410.17898 0.65278344 0.58191314 0.3699401 1.0064971 -410.17898 0 1510300 -410.17898 -410.17898 -0.14747978 -0.18447557 -0.11019576 -0.14776801 -410.17898 0 1510400 -410.17898 -410.17898 -0.00038455422 -0.00056908195 -0.00044441309 -0.00014016762 -410.17898 0 1510500 -410.17898 -410.17898 -8.2901867e-06 -1.3878923e-05 8.2086326e-05 -9.3077963e-05 -410.17898 0 1510600 -410.17898 -410.17898 -2.9041622e-08 -9.861185e-08 -7.4263777e-08 8.5750763e-08 -410.17898 0 1510700 -410.17898 -410.17898 5.4839649e-11 1.7922071e-09 1.0451022e-09 -2.6727903e-09 -410.17898 0 1510735 -410.17898 -410.17898 2.5204533e-08 1.7784732e-08 1.8613314e-08 3.9215552e-08 -410.17898 0 Loop time of 0.765955 on 1 procs for 805 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.173546871 -410.178976047 -410.178976047 Force two-norm initial, final = 0.983617 4.04802e-11 Force max component initial, final = 0.929011 3.3551e-11 Final line search alpha, max atom move = 1 3.3551e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65243 | 0.65243 | 0.65243 | 0.0 | 85.18 Neigh | 0.026956 | 0.026956 | 0.026956 | 0.0 | 3.52 Comm | 0.022056 | 0.022056 | 0.022056 | 0.0 | 2.88 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00080442 | 0.00080442 | 0.00080442 | 0.0 | 0.11 Other | | 0.06357 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 58 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1510735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510735 -410.07581 -410.07581 319.02866 -166.32668 -33.259149 1156.6718 -410.07581 0 1510800 -410.08166 -410.08166 29.432883 -2.2670562 42.223104 48.342601 -410.08166 0 1510900 -410.08179 -410.08179 -0.068599019 -0.012599333 0.087633861 -0.28083158 -410.08179 0 1511000 -410.08179 -410.08179 -0.52383149 0.38781069 -0.47263025 -1.4866749 -410.08179 0 1511100 -410.08179 -410.08179 0.0038502051 -0.0037334209 -0.00078278181 0.016066818 -410.08179 0 1511200 -410.08179 -410.08179 0.0002997068 -0.0017214953 -0.00053205503 0.0031526708 -410.08179 0 1511300 -410.08179 -410.08179 -0.00010114827 0.00039483367 -0.00039158371 -0.00030669477 -410.08179 0 1511400 -410.08179 -410.08179 2.5252298e-06 1.4978446e-07 1.1232758e-06 6.3026292e-06 -410.08179 0 1511500 -410.08179 -410.08179 -5.221809e-09 3.0223337e-08 -5.3468585e-08 7.5798215e-09 -410.08179 0 1511600 -410.08179 -410.08179 1.5853686e-09 -1.5994386e-10 1.0361341e-09 3.8799155e-09 -410.08179 0 1511674 -410.08179 -410.08179 -8.0985619e-09 -8.5121726e-09 -5.0430942e-09 -1.0740419e-08 -410.08179 0 Loop time of 0.907519 on 1 procs for 939 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 = -410.075810095 -410.081785895 -410.081785895 Force two-norm initial, final = 1.04923 1.26177e-11 Force max component initial, final = 0.990078 9.19144e-12 Final line search alpha, max atom move = 1 9.19144e-12 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77618 | 0.77618 | 0.77618 | 0.0 | 85.53 Neigh | 0.027651 | 0.027651 | 0.027651 | 0.0 | 3.05 Comm | 0.025881 | 0.025881 | 0.025881 | 0.0 | 2.85 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00083256 | 0.00083256 | 0.00083256 | 0.0 | 0.09 Other | | 0.07682 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 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 : 1511674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511674 -409.9806 -409.9806 328.06197 -189.51539 19.255899 1154.4454 -409.9806 0 1511700 -409.98608 -409.98608 -79.450296 -174.16043 -49.932432 -14.258028 -409.98608 0 1511800 -409.9868 -409.9868 -45.32493 -71.726666 -43.77999 -20.468133 -409.9868 0 1511900 -409.98681 -409.98681 -1.2302238 -0.22371834 -2.5732134 -0.89373968 -409.98681 0 1512000 -409.98681 -409.98681 -0.85084816 -3.0167749 1.1869397 -0.72270936 -409.98681 0 1512100 -409.98681 -409.98681 -0.3264997 0.44593623 0.051171849 -1.4766072 -409.98681 0 1512200 -409.98681 -409.98681 -0.069646122 -0.35661551 -0.059296213 0.20697336 -409.98681 0 1512300 -409.98681 -409.98681 0.40388 0.44998151 0.31424619 0.4474123 -409.98681 0 1512400 -409.98681 -409.98681 0.0092692855 0.02655175 0.061874234 -0.060618127 -409.98681 0 1512500 -409.98681 -409.98681 0.0010750753 0.0006952179 0.0018472223 0.00068278575 -409.98681 0 1512600 -409.98681 -409.98681 0.00031282519 0.00045923922 0.00039149405 8.7742308e-05 -409.98681 0 1512602 -409.98681 -409.98681 -0.00010830849 -0.00013198454 1.8626967e-05 -0.0002115679 -409.98681 0 Loop time of 0.935337 on 1 procs for 928 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 = -409.98060074 -409.98681058 -409.98681058 Force two-norm initial, final = 1.04933 2.17003e-07 Force max component initial, final = 0.988451 1.81113e-07 Final line search alpha, max atom move = 1 1.81113e-07 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78014 | 0.78014 | 0.78014 | 0.0 | 83.41 Neigh | 0.04801 | 0.04801 | 0.04801 | 0.0 | 5.13 Comm | 0.027605 | 0.027605 | 0.027605 | 0.0 | 2.95 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00088215 | 0.00088215 | 0.00088215 | 0.0 | 0.09 Other | | 0.07853 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 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 : 1512602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512602 -409.89438 -409.89438 364.12971 -130.87758 74.59487 1148.6718 -409.89438 0 1512700 -409.90022 -409.90022 -3.735016 13.792269 -6.6553265 -18.341991 -409.90022 0 1512800 -409.90024 -409.90024 4.8378165 9.7605821 5.291819 -0.53895164 -409.90024 0 1512900 -409.90024 -409.90024 -0.18317183 -0.37990639 0.72036934 -0.88997845 -409.90024 0 1513000 -409.90024 -409.90024 0.023851912 0.020373 0.040908652 0.010274084 -409.90024 0 1513100 -409.90024 -409.90024 3.0187537e-05 2.1625386e-05 2.2284153e-05 4.6653074e-05 -409.90024 0 1513200 -409.90024 -409.90024 -7.0641157e-08 -3.6639803e-08 -1.1403213e-07 -6.1251538e-08 -409.90024 0 1513204 -409.90024 -409.90024 -6.4915092e-08 -1.5022362e-07 -4.1351717e-08 -3.1699366e-09 -409.90024 0 Loop time of 0.608651 on 1 procs for 602 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.894383575 -409.900239565 -409.900239565 Force two-norm initial, final = 1.03658 1.34804e-10 Force max component initial, final = 0.983848 1.28739e-10 Final line search alpha, max atom move = 1 1.28739e-10 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51235 | 0.51235 | 0.51235 | 0.0 | 84.18 Neigh | 0.028856 | 0.028856 | 0.028856 | 0.0 | 4.74 Comm | 0.01716 | 0.01716 | 0.01716 | 0.0 | 2.82 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00058746 | 0.00058746 | 0.00058746 | 0.0 | 0.10 Other | | 0.04957 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 1513204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513204 -409.81957 -409.81957 263.34922 -194.70141 10.134395 974.61469 -409.81957 0 1513300 -409.82359 -409.82359 20.562348 42.467428 47.292443 -28.072826 -409.82359 0 1513400 -409.82361 -409.82361 -1.5666803 -0.051413561 -4.7786231 0.12999572 -409.82361 0 1513500 -409.82361 -409.82361 -1.9456582 -2.3679059 -3.8631228 0.39405421 -409.82361 0 1513600 -409.82361 -409.82361 0.26575827 0.23699571 0.47061378 0.089665311 -409.82361 0 1513700 -409.82361 -409.82361 0.034064863 -0.0086811382 0.034313999 0.076561728 -409.82361 0 1513800 -409.82361 -409.82361 0.0032487424 -0.0032095178 0.01152773 0.0014280147 -409.82361 0 1513900 -409.82361 -409.82361 0.0058618596 0.01714266 0.0043824411 -0.0039395227 -409.82361 0 1514000 -409.82361 -409.82361 9.4391926e-08 -3.2051963e-07 -3.7673151e-06 4.3710105e-06 -409.82361 0 1514100 -409.82361 -409.82361 -1.0012953e-08 5.0796068e-09 -2.5915969e-08 -9.202498e-09 -409.82361 0 1514200 -409.82361 -409.82361 -5.1025747e-09 -9.3658078e-10 -7.9989043e-09 -6.3722391e-09 -409.82361 0 1514292 -409.82361 -409.82361 -1.1253156e-09 -2.7706696e-09 1.4272089e-09 -2.032486e-09 -409.82361 0 Loop time of 1.00256 on 1 procs for 1088 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 = -409.819570154 -409.823611026 -409.823611026 Force two-norm initial, final = 0.889202 3.47913e-12 Force max component initial, final = 0.835071 2.37501e-12 Final line search alpha, max atom move = 1 2.37501e-12 Iterations, force evaluations = 1088 2176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85859 | 0.85859 | 0.85859 | 0.0 | 85.64 Neigh | 0.03162 | 0.03162 | 0.03162 | 0.0 | 3.15 Comm | 0.028391 | 0.028391 | 0.028391 | 0.0 | 2.83 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00091839 | 0.00091839 | 0.00091839 | 0.0 | 0.09 Other | | 0.08287 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 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 : 1514292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514292 -409.75429 -409.75429 223.67211 -177.1676 4.8008143 843.38311 -409.75429 0 1514300 -409.75645 -409.75645 145.31186 51.923142 153.54606 230.46637 -409.75645 0 1514400 -409.75733 -409.75733 -0.52151809 0.48931187 -0.67520087 -1.3786653 -409.75733 0 1514500 -409.75733 -409.75733 -0.22010672 -0.71758307 -1.5967507 1.6540136 -409.75733 0 1514600 -409.75733 -409.75733 -0.0012997166 -0.079915574 -0.13999922 0.21601565 -409.75733 0 1514700 -409.75733 -409.75733 -0.00041494487 0.0053257827 -0.0047066455 -0.0018639719 -409.75733 0 1514800 -409.75733 -409.75733 1.6203595e-05 -8.838924e-06 6.7885852e-06 5.0661124e-05 -409.75733 0 1514884 -409.75733 -409.75733 4.1105431e-07 -1.2169003e-06 -8.8959947e-07 3.3396627e-06 -409.75733 0 Loop time of 0.569227 on 1 procs for 592 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.754293387 -409.757332595 -409.757332595 Force two-norm initial, final = 0.770495 3.17718e-09 Force max component initial, final = 0.722817 2.86192e-09 Final line search alpha, max atom move = 1 2.86192e-09 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47587 | 0.47587 | 0.47587 | 0.0 | 83.60 Neigh | 0.029462 | 0.029462 | 0.029462 | 0.0 | 5.18 Comm | 0.01668 | 0.01668 | 0.01668 | 0.0 | 2.93 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00051951 | 0.00051951 | 0.00051951 | 0.0 | 0.09 Other | | 0.04661 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19523 ave 19523 max 19523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19523 Ave neighs/atom = 168.302 Neighbor list builds = 68 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1514884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514884 -409.70115 -409.70115 143.40323 -180.69373 -55.058297 665.96171 -409.70115 0 1514900 -409.70283 -409.70283 -68.188124 -27.797139 -102.86272 -73.904516 -409.70283 0 1515000 -409.70303 -409.70303 5.3660232 16.754528 -4.0117742 3.3553162 -409.70303 0 1515100 -409.70303 -409.70303 1.70539 1.7447418 1.2088459 2.1625822 -409.70303 0 1515200 -409.70303 -409.70303 0.047687532 0.043769935 0.036993054 0.062299606 -409.70303 0 1515238 -409.70303 -409.70303 -0.0026861921 -0.0040207233 -0.0018785238 -0.0021593292 -409.70303 0 Loop time of 0.350228 on 1 procs for 354 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.701145449 -409.703034312 -409.703034312 Force two-norm initial, final = 0.617751 1.4636e-05 Force max component initial, final = 0.570894 3.44772e-06 Final line search alpha, max atom move = 1 3.44772e-06 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28744 | 0.28744 | 0.28744 | 0.0 | 82.07 Neigh | 0.023855 | 0.023855 | 0.023855 | 0.0 | 6.81 Comm | 0.010492 | 0.010492 | 0.010492 | 0.0 | 3.00 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.02 Modify | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.08 Other | | 0.02811 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19538 ave 19538 max 19538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19538 Ave neighs/atom = 168.431 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 : 1515238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515238 -409.66031 -409.66031 144.47161 -109.50242 7.8849814 535.03228 -409.66031 0 1515300 -409.66151 -409.66151 -0.49551198 1.4247247 0.21274737 -3.1240081 -409.66151 0 1515400 -409.66153 -409.66153 -0.84114907 -0.23884664 -0.74677405 -1.5378265 -409.66153 0 1515500 -409.66153 -409.66153 -0.55929415 -1.1687537 -0.064288888 -0.44483987 -409.66153 0 1515600 -409.66153 -409.66153 -0.16677751 -0.91061205 0.3513079 0.058971605 -409.66153 0 1515700 -409.66153 -409.66153 0.0054538668 -0.06870912 0.035035789 0.050034932 -409.66153 0 1515800 -409.66153 -409.66153 2.7670402e-06 4.1620331e-05 8.439711e-06 -4.1758922e-05 -409.66153 0 1515859 -409.66153 -409.66153 -0.00013109615 -0.00018209338 -8.2520645e-05 -0.00012867443 -409.66153 0 Loop time of 0.581129 on 1 procs for 621 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.660313976 -409.661532217 -409.661532217 Force two-norm initial, final = 0.48794 2.04129e-07 Force max component initial, final = 0.458731 1.56162e-07 Final line search alpha, max atom move = 1 1.56162e-07 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49874 | 0.49874 | 0.49874 | 0.0 | 85.82 Neigh | 0.016859 | 0.016859 | 0.016859 | 0.0 | 2.90 Comm | 0.016164 | 0.016164 | 0.016164 | 0.0 | 2.78 Output | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.02 Modify | 0.00057864 | 0.00057864 | 0.00057864 | 0.0 | 0.10 Other | | 0.04867 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19538 ave 19538 max 19538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19538 Ave neighs/atom = 168.431 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 : 1515859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515859 -409.63206 -409.63206 100.81685 -71.700089 7.2654685 366.88516 -409.63206 0 1515900 -409.63262 -409.63262 2.4941102 -8.1725194 -1.5336352 17.188485 -409.63262 0 1516000 -409.63265 -409.63265 -0.47510159 -2.2945062 1.163541 -0.29433955 -409.63265 0 1516100 -409.63265 -409.63265 0.015029743 -0.16763243 -0.015319773 0.22804143 -409.63265 0 1516200 -409.63265 -409.63265 0.14599887 0.041516242 -0.025296486 0.42177685 -409.63265 0 1516300 -409.63265 -409.63265 0.0039877305 -0.051530249 -0.13150301 0.19499645 -409.63265 0 1516400 -409.63265 -409.63265 0.00024865237 0.0013664775 -0.0013833519 0.0007628315 -409.63265 0 1516500 -409.63265 -409.63265 6.0872974e-06 8.7614311e-06 6.7127637e-06 2.7876975e-06 -409.63265 0 1516599 -409.63265 -409.63265 -6.6614075e-07 -8.9122732e-07 -5.2064052e-07 -5.8655441e-07 -409.63265 0 Loop time of 0.707047 on 1 procs for 740 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 = -409.632063488 -409.632645534 -409.632645534 Force two-norm initial, final = 0.334093 1.02439e-09 Force max component initial, final = 0.314613 7.64371e-10 Final line search alpha, max atom move = 1 7.64371e-10 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6078 | 0.6078 | 0.6078 | 0.0 | 85.96 Neigh | 0.018204 | 0.018204 | 0.018204 | 0.0 | 2.57 Comm | 0.019909 | 0.019909 | 0.019909 | 0.0 | 2.82 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00063252 | 0.00063252 | 0.00063252 | 0.0 | 0.09 Other | | 0.06039 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19558 ave 19558 max 19558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19558 Ave neighs/atom = 168.603 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 : 1516599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516599 -409.61687 -409.61687 89.787218 44.068841 3.6865677 221.60624 -409.61687 0 1516600 -409.61688 -409.61688 -61.499466 -73.760884 -95.585906 -15.151608 -409.61688 0 1516700 -409.61709 -409.61709 -2.4313565 -3.4807366 -0.8886852 -2.9246478 -409.61709 0 1516800 -409.61709 -409.61709 -0.35181791 -0.2947894 -0.23462587 -0.52603846 -409.61709 0 1516900 -409.61709 -409.61709 -0.019969583 -0.024508991 -0.014896506 -0.020503253 -409.61709 0 1517000 -409.61709 -409.61709 -4.2360928e-05 -5.2056263e-05 0.000335484 -0.00041051052 -409.61709 0 1517100 -409.61709 -409.61709 1.2454707e-05 1.0287997e-05 1.3524436e-05 1.3551689e-05 -409.61709 0 1517144 -409.61709 -409.61709 6.6923285e-06 -1.1884565e-05 1.4927543e-05 1.7034007e-05 -409.61709 0 Loop time of 0.519872 on 1 procs for 545 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.616867282 -409.617088323 -409.617088323 Force two-norm initial, final = 0.202098 2.2225e-08 Force max component initial, final = 0.190054 1.46089e-08 Final line search alpha, max atom move = 1 1.46089e-08 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44714 | 0.44714 | 0.44714 | 0.0 | 86.01 Neigh | 0.012594 | 0.012594 | 0.012594 | 0.0 | 2.42 Comm | 0.014623 | 0.014623 | 0.014623 | 0.0 | 2.81 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00050139 | 0.00050139 | 0.00050139 | 0.0 | 0.10 Other | | 0.04491 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 32 Dangerous builds = 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 : 1517144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517144 -409.6153 -409.6153 13.959058 13.643537 -0.92005366 29.153691 -409.6153 0 1517200 -409.61532 -409.61532 0.93541248 1.3507178 1.9897795 -0.53425977 -409.61532 0 1517300 -409.61532 -409.61532 -0.63998393 -2.0808912 -0.94149744 1.1024369 -409.61532 0 1517400 -409.61532 -409.61532 -0.81462851 -0.20455231 -0.92447864 -1.3148546 -409.61532 0 1517500 -409.61532 -409.61532 0.008116621 -1.0035011 0.67210909 0.35574192 -409.61532 0 1517570 -409.61532 -409.61532 0.035185533 0.078740597 -0.00068247917 0.027498482 -409.61532 0 Loop time of 0.388252 on 1 procs for 426 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.615302512 -409.615318564 -409.615318564 Force two-norm initial, final = 0.0316001 7.2233e-05 Force max component initial, final = 0.025005 6.75359e-05 Final line search alpha, max atom move = 1 6.75359e-05 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33818 | 0.33818 | 0.33818 | 0.0 | 87.10 Neigh | 0.0061443 | 0.0061443 | 0.0061443 | 0.0 | 1.58 Comm | 0.010662 | 0.010662 | 0.010662 | 0.0 | 2.75 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.0003798 | 0.0003798 | 0.0003798 | 0.0 | 0.10 Other | | 0.03281 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19530 ave 19530 max 19530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19530 Ave neighs/atom = 168.362 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1517570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517570 -409.62664 -409.62664 -84.184392 -70.000524 -6.637857 -175.9148 -409.62664 0 1517600 -409.62678 -409.62678 -5.5708457 -7.4875035 -2.3312611 -6.8937724 -409.62678 0 1517700 -409.62679 -409.62679 0.70163108 2.0014993 0.11051156 -0.0071176032 -409.62679 0 1517800 -409.62679 -409.62679 0.25353706 -1.1042626 1.300197 0.56467672 -409.62679 0 1517900 -409.62679 -409.62679 -0.027001774 -0.53615172 0.034015399 0.42113099 -409.62679 0 1518000 -409.62679 -409.62679 -0.023087719 -0.50858696 0.07907765 0.36024616 -409.62679 0 1518100 -409.62679 -409.62679 -0.02194958 0.0048943026 -0.032034622 -0.038708422 -409.62679 0 1518200 -409.62679 -409.62679 -0.00023767917 -0.0017628272 0.00070524989 0.00034453981 -409.62679 0 1518261 -409.62679 -409.62679 3.3836727e-06 2.2092523e-06 -5.4426962e-06 1.3384462e-05 -409.62679 0 Loop time of 0.633929 on 1 procs for 691 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.626640665 -409.626786337 -409.626786337 Force two-norm initial, final = 0.168833 4.37426e-08 Force max component initial, final = 0.150884 1.14797e-08 Final line search alpha, max atom move = 1 1.14797e-08 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55087 | 0.55087 | 0.55087 | 0.0 | 86.90 Neigh | 0.010691 | 0.010691 | 0.010691 | 0.0 | 1.69 Comm | 0.017645 | 0.017645 | 0.017645 | 0.0 | 2.78 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00062013 | 0.00062013 | 0.00062013 | 0.0 | 0.10 Other | | 0.05397 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 1518261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518261 -409.65161 -409.65161 -85.197818 63.222425 -9.010373 -309.80551 -409.65161 0 1518300 -409.65201 -409.65201 5.8853183 7.2803692 7.7537446 2.6218411 -409.65201 0 1518400 -409.65204 -409.65204 0.42650719 0.7048122 0.56000579 0.014703577 -409.65204 0 1518500 -409.65204 -409.65204 0.26763723 0.57169916 0.21069266 0.020519871 -409.65204 0 1518600 -409.65204 -409.65204 0.14504384 0.18300808 0.27544756 -0.023324109 -409.65204 0 1518700 -409.65204 -409.65204 0.079368185 0.076377224 0.092519978 0.069207354 -409.65204 0 1518800 -409.65204 -409.65204 0.0010366525 0.0038087129 -0.00043595715 -0.00026279832 -409.65204 0 1518801 -409.65204 -409.65204 -0.042388161 -0.047698304 -0.039719912 -0.039746267 -409.65204 0 Loop time of 0.517058 on 1 procs for 540 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.651606677 -409.652041988 -409.652041988 Force two-norm initial, final = 0.282635 6.4124e-05 Force max component initial, final = 0.265701 4.0902e-05 Final line search alpha, max atom move = 1 4.0902e-05 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44307 | 0.44307 | 0.44307 | 0.0 | 85.69 Neigh | 0.01407 | 0.01407 | 0.01407 | 0.0 | 2.72 Comm | 0.01473 | 0.01473 | 0.01473 | 0.0 | 2.85 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.02 Modify | 0.00047684 | 0.00047684 | 0.00047684 | 0.0 | 0.09 Other | | 0.04459 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1518801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518801 -409.68895 -409.68895 -129.14594 94.328585 -14.730406 -467.036 -409.68895 0 1518900 -409.68994 -409.68994 -2.2140218 -1.8103259 -4.950414 0.11867442 -409.68994 0 1519000 -409.68994 -409.68994 -4.2495854 -5.6146177 -4.8597855 -2.274353 -409.68994 0 1519100 -409.68994 -409.68994 0.052168732 -0.17761959 0.37947767 -0.045351886 -409.68994 0 1519200 -409.68994 -409.68994 -0.023406964 -0.030591443 -0.024739303 -0.014890147 -409.68994 0 1519300 -409.68994 -409.68994 -6.7937876e-07 6.4608408e-06 -9.693526e-06 1.1945489e-06 -409.68994 0 1519340 -409.68994 -409.68994 -4.0776363e-06 -1.5095764e-05 -1.0301345e-06 3.8929899e-06 -409.68994 0 Loop time of 0.508783 on 1 procs for 539 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.688954752 -409.689944856 -409.689944856 Force two-norm initial, final = 0.425829 1.34458e-08 Force max component initial, final = 0.400509 1.29426e-08 Final line search alpha, max atom move = 1 1.29426e-08 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42952 | 0.42952 | 0.42952 | 0.0 | 84.42 Neigh | 0.021276 | 0.021276 | 0.021276 | 0.0 | 4.18 Comm | 0.014667 | 0.014667 | 0.014667 | 0.0 | 2.88 Output | 7.7486e-05 | 7.7486e-05 | 7.7486e-05 | 0.0 | 0.02 Modify | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 0.09 Other | | 0.04277 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1519340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519340 -409.73887 -409.73887 -125.89732 160.93078 45.784513 -584.40724 -409.73887 0 1519400 -409.74041 -409.74041 -1.2663849 -6.4801828 -40.382302 43.06333 -409.74041 0 1519500 -409.74046 -409.74046 0.36727293 -0.73082414 0.74562266 1.0870203 -409.74046 0 1519600 -409.74046 -409.74046 2.2214637 2.5652468 1.9618766 2.1372677 -409.74046 0 1519700 -409.74046 -409.74046 -0.48625869 0.35235309 -0.35297636 -1.4581528 -409.74046 0 1519800 -409.74046 -409.74046 -0.16080344 -0.21700668 0.081979172 -0.34738282 -409.74046 0 1519900 -409.74046 -409.74046 -0.0028005153 -0.0024444648 -0.0016012275 -0.0043558536 -409.74046 0 1520000 -409.74046 -409.74046 -0.0026209933 -0.0015270688 -0.0030516423 -0.003284269 -409.74046 0 1520100 -409.74046 -409.74046 -3.2646649e-07 -2.734942e-07 -3.7373062e-07 -3.3217467e-07 -409.74046 0 1520200 -409.74046 -409.74046 -3.3321168e-09 -5.2042444e-09 -6.0706701e-09 1.2785639e-09 -409.74046 0 1520205 -409.74046 -409.74046 5.6614969e-09 1.7660253e-08 -5.4293494e-09 4.753587e-09 -409.74046 0 Loop time of 0.832971 on 1 procs for 865 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.738868806 -409.740460317 -409.740460317 Force two-norm initial, final = 0.542251 1.72428e-11 Force max component initial, final = 0.501089 1.51384e-11 Final line search alpha, max atom move = 1 1.51384e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7076 | 0.7076 | 0.7076 | 0.0 | 84.95 Neigh | 0.029094 | 0.029094 | 0.029094 | 0.0 | 3.49 Comm | 0.024017 | 0.024017 | 0.024017 | 0.0 | 2.88 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00083113 | 0.00083113 | 0.00083113 | 0.0 | 0.10 Other | | 0.07127 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1520205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520205 -409.80078 -409.80078 -191.74156 161.97417 0.025992003 -737.22485 -409.80078 0 1520300 -409.80333 -409.80333 3.7836248 4.3722864 6.6118782 0.36670976 -409.80333 0 1520400 -409.80334 -409.80334 -0.2485807 -0.30088728 -0.16086443 -0.2839904 -409.80334 0 1520500 -409.80334 -409.80334 -0.028118455 -0.052661247 -0.01181552 -0.019878598 -409.80334 0 1520576 -409.80334 -409.80334 0.0029091205 0.0042728606 0.0040591104 0.00039539046 -409.80334 0 Loop time of 0.362662 on 1 procs for 371 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.800783836 -409.803340425 -409.803340425 Force two-norm initial, final = 0.674433 6.19255e-06 Force max component initial, final = 0.632018 3.66179e-06 Final line search alpha, max atom move = 1 3.66179e-06 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29548 | 0.29548 | 0.29548 | 0.0 | 81.48 Neigh | 0.026788 | 0.026788 | 0.026788 | 0.0 | 7.39 Comm | 0.010973 | 0.010973 | 0.010973 | 0.0 | 3.03 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.01 Modify | 0.00033069 | 0.00033069 | 0.00033069 | 0.0 | 0.09 Other | | 0.02905 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 1520576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520576 -409.87336 -409.87336 -233.78955 170.69283 -13.0929 -858.96859 -409.87336 0 1520600 -409.87655 -409.87655 37.725803 112.20228 -6.227302 7.2024315 -409.87655 0 1520700 -409.87689 -409.87689 24.644282 9.7712489 18.717397 45.444199 -409.87689 0 1520800 -409.8769 -409.8769 0.18078375 -1.494455 -2.294704 4.3315102 -409.8769 0 1520900 -409.8769 -409.8769 0.82700553 0.85158797 0.91263877 0.71678984 -409.8769 0 1521000 -409.8769 -409.8769 -0.011242502 0.0022437498 0.10487429 -0.14084555 -409.8769 0 1521100 -409.8769 -409.8769 1.2260969e-05 0.0027145135 -0.0015743006 -0.00110343 -409.8769 0 1521200 -409.8769 -409.8769 -5.6537188e-07 4.9936211e-06 9.2657583e-05 -9.934732e-05 -409.8769 0 1521300 -409.8769 -409.8769 6.3802064e-07 6.0497527e-07 7.4000735e-07 5.6907929e-07 -409.8769 0 1521309 -409.8769 -409.8769 -4.4642172e-07 -2.9802215e-07 -4.8747555e-07 -5.5376746e-07 -409.8769 0 Loop time of 0.716827 on 1 procs for 733 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.873358776 -409.876898679 -409.876898679 Force two-norm initial, final = 0.783162 8.64005e-10 Force max component initial, final = 0.736228 4.747e-10 Final line search alpha, max atom move = 1 4.747e-10 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59821 | 0.59821 | 0.59821 | 0.0 | 83.45 Neigh | 0.035573 | 0.035573 | 0.035573 | 0.0 | 4.96 Comm | 0.021235 | 0.021235 | 0.021235 | 0.0 | 2.96 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.0007062 | 0.0007062 | 0.0007062 | 0.0 | 0.10 Other | | 0.06096 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 1521309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521309 -409.95626 -409.95626 -316.34959 118.05964 -12.643378 -1054.465 -409.95626 0 1521400 -409.96131 -409.96131 29.119657 -29.749439 72.345297 44.763112 -409.96131 0 1521500 -409.96135 -409.96135 -5.4756721 -8.3800159 -10.756911 2.7099109 -409.96135 0 1521600 -409.96136 -409.96136 0.32080871 -0.51314378 -0.068399111 1.543969 -409.96136 0 1521700 -409.96136 -409.96136 -0.11518045 -0.51926948 -0.060878438 0.23460658 -409.96136 0 1521800 -409.96136 -409.96136 0.12013424 0.12041665 0.17265808 0.067327984 -409.96136 0 1521900 -409.96136 -409.96136 -0.0007512367 -0.0008017457 -0.0060465973 0.0045946329 -409.96136 0 1522000 -409.96136 -409.96136 0.00030348961 0.012830782 -0.00056990904 -0.011350404 -409.96136 0 1522100 -409.96136 -409.96136 6.1322176e-08 2.0524961e-07 -8.2860027e-08 6.1576944e-08 -409.96136 0 1522110 -409.96136 -409.96136 -7.8516625e-07 -7.4454769e-07 -7.9837301e-07 -8.1257805e-07 -409.96136 0 Loop time of 0.766496 on 1 procs for 801 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.956262447 -409.961355493 -409.961355493 Force two-norm initial, final = 0.945385 1.17918e-09 Force max component initial, final = 0.903554 6.96384e-10 Final line search alpha, max atom move = 1 6.96384e-10 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6478 | 0.6478 | 0.6478 | 0.0 | 84.51 Neigh | 0.02996 | 0.02996 | 0.02996 | 0.0 | 3.91 Comm | 0.022286 | 0.022286 | 0.022286 | 0.0 | 2.91 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.02 Modify | 0.00071931 | 0.00071931 | 0.00071931 | 0.0 | 0.09 Other | | 0.06559 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 72 Dangerous builds = 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 : 1522110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522110 -410.05012 -410.05012 -354.99511 119.52503 -55.992935 -1128.5174 -410.05012 0 1522200 -410.05601 -410.05601 10.079987 18.472796 20.257449 -8.4902823 -410.05601 0 1522300 -410.05607 -410.05607 3.3009492 3.817253 7.1312309 -1.0456362 -410.05607 0 1522400 -410.05607 -410.05607 1.9022086 -0.39462946 4.5166552 1.5846 -410.05607 0 1522500 -410.05607 -410.05607 -0.33315287 0.029815219 0.26052702 -1.2898008 -410.05607 0 1522600 -410.05607 -410.05607 0.0071570255 -0.0061894564 -0.020729041 0.048389574 -410.05607 0 1522700 -410.05607 -410.05607 -2.0966763e-05 -0.00037646788 0.00047842085 -0.00016485326 -410.05607 0 1522788 -410.05607 -410.05607 2.9003845e-06 -2.3929058e-06 7.2020257e-06 3.8920335e-06 -410.05607 0 Loop time of 0.668371 on 1 procs for 678 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 = -410.050120214 -410.05606939 -410.05606939 Force two-norm initial, final = 1.01355 2.40034e-08 Force max component initial, final = 0.966671 6.16734e-09 Final line search alpha, max atom move = 1 6.16734e-09 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55033 | 0.55033 | 0.55033 | 0.0 | 82.34 Neigh | 0.039843 | 0.039843 | 0.039843 | 0.0 | 5.96 Comm | 0.022132 | 0.022132 | 0.022132 | 0.0 | 3.31 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.02 Modify | 0.0006187 | 0.0006187 | 0.0006187 | 0.0 | 0.09 Other | | 0.05533 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 90 Dangerous builds = 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 : 1522788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522788 -410.14899 -410.14899 -291.09288 155.28473 30.517714 -1059.0811 -410.14899 0 1522800 -410.15362 -410.15362 34.160194 -11.464818 -24.691631 138.63703 -410.15362 0 1522900 -410.15456 -410.15456 5.8991139 3.4034271 8.4074006 5.8865138 -410.15456 0 1523000 -410.15456 -410.15456 0.02179586 0.086111964 -0.55393861 0.53321423 -410.15456 0 1523100 -410.15456 -410.15456 0.33088561 0.12877588 -0.043356129 0.90723709 -410.15456 0 1523200 -410.15456 -410.15456 0.49492368 0.43573348 0.23070123 0.81833634 -410.15456 0 1523300 -410.15456 -410.15456 -0.0090187451 -0.00036516083 -0.020451879 -0.006239196 -410.15456 0 1523311 -410.15456 -410.15456 0.0018152454 0.0032276217 0.006565315 -0.0043472006 -410.15456 0 Loop time of 0.514186 on 1 procs for 523 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.148987832 -410.154562883 -410.154562883 Force two-norm initial, final = 0.959212 1.08245e-05 Force max component initial, final = 0.906865 5.62019e-06 Final line search alpha, max atom move = 1 5.62019e-06 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43074 | 0.43074 | 0.43074 | 0.0 | 83.77 Neigh | 0.023934 | 0.023934 | 0.023934 | 0.0 | 4.65 Comm | 0.015249 | 0.015249 | 0.015249 | 0.0 | 2.97 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.02 Modify | 0.00051093 | 0.00051093 | 0.00051093 | 0.0 | 0.10 Other | | 0.04366 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1523311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523311 -410.24595 -410.24595 -254.41537 139.35215 56.552582 -959.15083 -410.24595 0 1523400 -410.25117 -410.25117 0.13819081 -27.527028 51.507159 -23.565559 -410.25117 0 1523500 -410.25121 -410.25121 1.7458384 1.826611 3.1644034 0.24650075 -410.25121 0 1523600 -410.25121 -410.25121 1.7700031 1.1227543 2.6664754 1.5207795 -410.25121 0 1523700 -410.25121 -410.25121 0.18714283 0.077444124 0.20732514 0.27665924 -410.25121 0 1523800 -410.25121 -410.25121 0.046907132 0.067383132 0.010750544 0.06258772 -410.25121 0 1523900 -410.25121 -410.25121 -0.00015155176 3.7277218e-05 -0.00032469239 -0.00016724012 -410.25121 0 1524000 -410.25121 -410.25121 1.4205641e-05 6.2674007e-06 2.1269053e-05 1.5080468e-05 -410.25121 0 1524100 -410.25121 -410.25121 4.0388481e-08 3.4929133e-08 5.1653795e-08 3.4582517e-08 -410.25121 0 1524194 -410.25121 -410.25121 1.665164e-09 7.2519053e-10 -7.147676e-10 4.9850692e-09 -410.25121 0 Loop time of 0.790192 on 1 procs for 883 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.24594832 -410.251208422 -410.251208422 Force two-norm initial, final = 0.87448 4.54488e-12 Force max component initial, final = 0.821062 4.26838e-12 Final line search alpha, max atom move = 1 4.26838e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66511 | 0.66511 | 0.66511 | 0.0 | 84.17 Neigh | 0.037343 | 0.037343 | 0.037343 | 0.0 | 4.73 Comm | 0.023038 | 0.023038 | 0.023038 | 0.0 | 2.92 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 0.10 Other | | 0.06382 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 96 Dangerous builds = 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 : 1524194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524194 -410.33598 -410.33598 -243.85716 58.552598 68.868508 -858.99259 -410.33598 0 1524200 -410.33903 -410.33903 90.606378 99.957774 145.09755 26.763814 -410.33903 0 1524300 -410.34013 -410.34013 -0.9350529 14.631915 -12.721067 -4.7160069 -410.34013 0 1524400 -410.34013 -410.34013 -1.1468316 -1.4612334 -0.063603506 -1.915658 -410.34013 0 1524500 -410.34013 -410.34013 -0.92566834 0.097120121 -1.5415682 -1.3325569 -410.34013 0 1524600 -410.34013 -410.34013 -0.22744949 -0.24163179 -0.5559364 0.11521973 -410.34013 0 1524700 -410.34013 -410.34013 0.29080721 0.10780936 -0.0066305016 0.77124277 -410.34013 0 1524800 -410.34013 -410.34013 0.016738461 -0.025152115 0.023299207 0.052068293 -410.34013 0 1524900 -410.34013 -410.34013 0.030350388 0.023757861 0.031411027 0.035882277 -410.34013 0 1525000 -410.34013 -410.34013 0.00010014424 0.00016363917 0.00013592573 8.6782366e-07 -410.34013 0 1525100 -410.34013 -410.34013 -1.6443368e-07 -4.5229679e-07 -5.3530319e-08 1.2526057e-08 -410.34013 0 1525200 -410.34013 -410.34013 -1.6071037e-09 -1.3523165e-09 -3.0842095e-09 -3.8478516e-10 -410.34013 0 1525300 -410.34013 -410.34013 -4.2339235e-09 -5.201863e-09 -9.9242403e-09 2.4243328e-09 -410.34013 0 1525350 -410.34013 -410.34013 -1.0453451e-09 1.0558818e-09 -4.2210579e-09 2.9140653e-11 -410.34013 0 Loop time of 1.05389 on 1 procs for 1156 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.335975537 -410.34013381 -410.34013381 Force two-norm initial, final = 0.780999 3.85187e-12 Force max component initial, final = 0.735126 3.61148e-12 Final line search alpha, max atom move = 1 3.61148e-12 Iterations, force evaluations = 1156 2312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90557 | 0.90557 | 0.90557 | 0.0 | 85.93 Neigh | 0.026332 | 0.026332 | 0.026332 | 0.0 | 2.50 Comm | 0.0302 | 0.0302 | 0.0302 | 0.0 | 2.87 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.02 Modify | 0.00096703 | 0.00096703 | 0.00096703 | 0.0 | 0.09 Other | | 0.0906 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1525350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525350 -410.41275 -410.41275 -199.70881 -14.567569 105.14716 -689.70603 -410.41275 0 1525400 -410.41565 -410.41565 -23.037168 -54.300883 9.6348688 -24.44549 -410.41565 0 1525500 -410.41574 -410.41574 3.7315821 10.106033 16.778199 -15.689485 -410.41574 0 1525600 -410.41575 -410.41575 -2.3206783 -1.821668 1.034622 -6.174989 -410.41575 0 1525700 -410.41575 -410.41575 0.10467997 0.68160368 0.041251753 -0.40881553 -410.41575 0 1525800 -410.41575 -410.41575 -0.047299613 -0.10825097 -0.0056690653 -0.027978809 -410.41575 0 1525821 -410.41575 -410.41575 0.004608892 -0.01273757 -0.005418696 0.031982942 -410.41575 0 Loop time of 0.467535 on 1 procs for 471 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.412754217 -410.415746363 -410.415746363 Force two-norm initial, final = 0.633088 3.06657e-05 Force max component initial, final = 0.590123 2.73702e-05 Final line search alpha, max atom move = 1 2.73702e-05 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38714 | 0.38714 | 0.38714 | 0.0 | 82.81 Neigh | 0.025973 | 0.025973 | 0.025973 | 0.0 | 5.56 Comm | 0.014139 | 0.014139 | 0.014139 | 0.0 | 3.02 Output | 7.4625e-05 | 7.4625e-05 | 7.4625e-05 | 0.0 | 0.02 Modify | 0.00044823 | 0.00044823 | 0.00044823 | 0.0 | 0.10 Other | | 0.03976 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1525821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525821 -410.46975 -410.46975 -122.03157 -70.550237 176.73161 -472.27609 -410.46975 0 1525900 -410.47113 -410.47113 30.029651 25.266615 20.179769 44.642569 -410.47113 0 1526000 -410.47115 -410.47115 1.009613 0.5787261 3.9158342 -1.4657214 -410.47115 0 1526100 -410.47115 -410.47115 -0.21064154 -0.066098827 0.0013473788 -0.56717316 -410.47115 0 1526200 -410.47115 -410.47115 0.20766607 0.14817937 0.16400044 0.3108184 -410.47115 0 1526300 -410.47115 -410.47115 8.823968e-05 0.00015657964 -0.0027766559 0.0028847953 -410.47115 0 1526400 -410.47115 -410.47115 0.00048209419 0.00010601975 0.00076311699 0.00057714585 -410.47115 0 1526500 -410.47115 -410.47115 1.7034793e-05 1.8474006e-05 1.6366259e-05 1.6264113e-05 -410.47115 0 1526584 -410.47115 -410.47115 4.5169355e-07 1.3363622e-06 5.7192918e-08 -3.8474486e-08 -410.47115 0 Loop time of 0.72778 on 1 procs for 763 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.469751015 -410.471151616 -410.471151616 Force two-norm initial, final = 0.460346 1.17738e-09 Force max component initial, final = 0.404005 1.14305e-09 Final line search alpha, max atom move = 1 1.14305e-09 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62303 | 0.62303 | 0.62303 | 0.0 | 85.61 Neigh | 0.019935 | 0.019935 | 0.019935 | 0.0 | 2.74 Comm | 0.020979 | 0.020979 | 0.020979 | 0.0 | 2.88 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00068402 | 0.00068402 | 0.00068402 | 0.0 | 0.09 Other | | 0.06303 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 1526584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526584 -410.50143 -410.50143 -93.844239 -190.55944 222.63354 -313.60681 -410.50143 0 1526600 -410.5019 -410.5019 -27.020423 -7.1424932 -58.869076 -15.049701 -410.5019 0 1526700 -410.50199 -410.50199 -8.9926363 -15.116236 -1.7945031 -10.06717 -410.50199 0 1526800 -410.50199 -410.50199 -0.28473006 0.75094939 0.78161313 -2.3867527 -410.50199 0 1526900 -410.502 -410.502 1.0053204 1.6888506 0.46310349 0.86400728 -410.502 0 1527000 -410.502 -410.502 0.0015098261 0.013888066 -0.0037031264 -0.0056554611 -410.502 0 1527100 -410.502 -410.502 0.00010955825 0.00044522776 0.00054608217 -0.0006626352 -410.502 0 1527200 -410.502 -410.502 1.2139278e-08 1.0713626e-08 2.7799789e-08 -2.0955816e-09 -410.502 0 1527263 -410.502 -410.502 -1.003055e-08 1.3343923e-08 -2.5688455e-08 -1.7747119e-08 -410.502 0 Loop time of 0.599491 on 1 procs for 679 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 = -410.501432232 -410.501995296 -410.501995296 Force two-norm initial, final = 0.377814 3.49487e-11 Force max component initial, final = 0.268245 2.19667e-11 Final line search alpha, max atom move = 1 2.19667e-11 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51291 | 0.51291 | 0.51291 | 0.0 | 85.56 Neigh | 0.01952 | 0.01952 | 0.01952 | 0.0 | 3.26 Comm | 0.016996 | 0.016996 | 0.016996 | 0.0 | 2.84 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.02 Modify | 0.00060344 | 0.00060344 | 0.00060344 | 0.0 | 0.10 Other | | 0.04935 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1527263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527263 -410.50757 -410.50757 -14.888696 -263.80663 263.57753 -44.436992 -410.50757 0 1527300 -410.50766 -410.50766 -2.1089166 -2.1813804 -3.1200799 -1.0252896 -410.50766 0 1527400 -410.50766 -410.50766 -1.9227178 -3.2061169 -0.22216066 -2.339876 -410.50766 0 1527500 -410.50766 -410.50766 -0.04666519 -0.10878666 -0.01292071 -0.0182882 -410.50766 0 1527600 -410.50766 -410.50766 -0.0060021204 -0.087146119 0.046802523 0.022337235 -410.50766 0 1527700 -410.50766 -410.50766 -0.005783153 -0.02384527 0.0040998014 0.0023960092 -410.50766 0 1527742 -410.50766 -410.50766 -0.0012235422 -0.0011156731 -0.0010363062 -0.0015186473 -410.50766 0 Loop time of 0.425383 on 1 procs for 479 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.507573953 -410.507657229 -410.507657229 Force two-norm initial, final = 0.321986 2.29278e-06 Force max component initial, final = 0.225631 1.2989e-06 Final line search alpha, max atom move = 1 1.2989e-06 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37242 | 0.37242 | 0.37242 | 0.0 | 87.55 Neigh | 0.0040755 | 0.0040755 | 0.0040755 | 0.0 | 0.96 Comm | 0.011663 | 0.011663 | 0.011663 | 0.0 | 2.74 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.02 Modify | 0.0004282 | 0.0004282 | 0.0004282 | 0.0 | 0.10 Other | | 0.03671 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 1527742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527742 -410.49088 -410.49088 45.580649 -320.87178 282.42485 175.18887 -410.49088 0 1527800 -410.49111 -410.49111 -3.4564868 3.0190537 -4.7174665 -8.6710476 -410.49111 0 1527900 -410.49112 -410.49112 -0.30654662 -2.7750181 -0.97346834 2.8288466 -410.49112 0 1528000 -410.49112 -410.49112 -0.72949212 -0.27014326 -0.70655238 -1.2117807 -410.49112 0 1528100 -410.49112 -410.49112 0.087031061 0.10213119 0.087256092 0.071705904 -410.49112 0 1528200 -410.49112 -410.49112 0.00046935098 -0.0033512975 -0.0005939363 0.0053532867 -410.49112 0 1528255 -410.49112 -410.49112 -0.0030633597 -0.0028186807 -0.003678013 -0.0026933854 -410.49112 0 Loop time of 0.457201 on 1 procs for 513 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.490878951 -410.491119165 -410.491119165 Force two-norm initial, final = 0.398537 4.60148e-06 Force max component initial, final = 0.274435 3.14512e-06 Final line search alpha, max atom move = 1 3.14512e-06 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3996 | 0.3996 | 0.3996 | 0.0 | 87.40 Neigh | 0.0057805 | 0.0057805 | 0.0057805 | 0.0 | 1.26 Comm | 0.012568 | 0.012568 | 0.012568 | 0.0 | 2.75 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00044537 | 0.00044537 | 0.00044537 | 0.0 | 0.10 Other | | 0.03873 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 15 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 : 1528255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528255 -410.45727 -410.45727 82.101847 -352.76505 279.76258 319.30801 -410.45727 0 1528300 -410.45792 -410.45792 23.589859 14.257486 39.585951 16.92614 -410.45792 0 1528400 -410.45794 -410.45794 0.39527524 0.85238601 -2.4255814 2.7590211 -410.45794 0 1528500 -410.45794 -410.45794 -0.55004142 -0.75395809 -0.72156433 -0.17460183 -410.45794 0 1528600 -410.45794 -410.45794 0.044789527 0.017839211 -0.030197232 0.1467266 -410.45794 0 1528700 -410.45794 -410.45794 -0.0063685406 -0.009806443 -0.0073427595 -0.0019564192 -410.45794 0 1528730 -410.45794 -410.45794 0.00016341376 -0.0023311263 -0.00041079007 0.0032321576 -410.45794 0 Loop time of 0.434072 on 1 procs for 475 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 = -410.457267493 -410.45794293 -410.45794293 Force two-norm initial, final = 0.482067 3.90408e-06 Force max component initial, final = 0.301723 2.76421e-06 Final line search alpha, max atom move = 1 2.76421e-06 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37097 | 0.37097 | 0.37097 | 0.0 | 85.46 Neigh | 0.014242 | 0.014242 | 0.014242 | 0.0 | 3.28 Comm | 0.012299 | 0.012299 | 0.012299 | 0.0 | 2.83 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00042725 | 0.00042725 | 0.00042725 | 0.0 | 0.10 Other | | 0.03603 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1528730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528730 -410.49677 -410.49677 -114.03424 -14.221392 70.333475 -398.2148 -410.49677 0 1528800 -410.49759 -410.49759 -3.0117684 -15.586861 10.445657 -3.8941011 -410.49759 0 1528900 -410.4976 -410.4976 0.49770248 0.932321 -0.41462536 0.9754118 -410.4976 0 1529000 -410.4976 -410.4976 0.052192161 0.077774414 0.041961498 0.036840569 -410.4976 0 1529100 -410.4976 -410.4976 0.00080780558 0.0059024061 -0.0027310994 -0.00074788995 -410.4976 0 1529200 -410.4976 -410.4976 -6.4978768e-05 2.9172813e-05 -9.8167247e-06 -0.00021429239 -410.4976 0 1529300 -410.4976 -410.4976 -3.1761279e-07 -4.8275417e-07 9.6925413e-07 -1.4393383e-06 -410.4976 0 1529400 -410.4976 -410.4976 -8.5768624e-09 -7.5520154e-08 3.6738885e-08 1.3050682e-08 -410.4976 0 1529500 -410.4976 -410.4976 5.6168762e-10 -4.0451114e-10 -2.3696035e-10 2.3265343e-09 -410.4976 0 1529576 -410.4976 -410.4976 3.3853319e-09 3.4961873e-09 5.1173838e-09 1.5424246e-09 -410.4976 0 Loop time of 0.800356 on 1 procs for 846 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.496768112 -410.497602346 -410.497602346 Force two-norm initial, final = 0.363556 5.67338e-12 Force max component initial, final = 0.340622 4.37643e-12 Final line search alpha, max atom move = 1 4.37643e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68338 | 0.68338 | 0.68338 | 0.0 | 85.38 Neigh | 0.024429 | 0.024429 | 0.024429 | 0.0 | 3.05 Comm | 0.02287 | 0.02287 | 0.02287 | 0.0 | 2.86 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.0007658 | 0.0007658 | 0.0007658 | 0.0 | 0.10 Other | | 0.06879 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 1529576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529576 -410.45807 -410.45807 100.77044 -366.38147 295.02568 373.66711 -410.45807 0 1529600 -410.45887 -410.45887 18.947914 -51.091443 68.746855 39.188329 -410.45887 0 1529700 -410.45895 -410.45895 -2.2474976 -9.0473807 1.592987 0.71190089 -410.45895 0 1529800 -410.45895 -410.45895 0.027796422 -0.15140354 0.36389774 -0.12910493 -410.45895 0 1529900 -410.45895 -410.45895 -0.037050952 0.067902058 0.29020044 -0.46925535 -410.45895 0 1530000 -410.45895 -410.45895 0.0049171373 0.001653569 0.0016233919 0.011474451 -410.45895 0 1530100 -410.45895 -410.45895 8.8914904e-06 -4.5175702e-05 -3.8241811e-05 0.00011009198 -410.45895 0 1530111 -410.45895 -410.45895 -1.6629939e-05 -0.0001368908 -8.2793518e-05 0.0001697945 -410.45895 0 Loop time of 0.523481 on 1 procs for 535 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 = -410.458074478 -410.458947471 -410.458947471 Force two-norm initial, final = 0.525875 4.46083e-07 Force max component initial, final = 0.319596 1.45208e-07 Final line search alpha, max atom move = 1 1.45208e-07 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44129 | 0.44129 | 0.44129 | 0.0 | 84.30 Neigh | 0.022041 | 0.022041 | 0.022041 | 0.0 | 4.21 Comm | 0.015189 | 0.015189 | 0.015189 | 0.0 | 2.90 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00051904 | 0.00051904 | 0.00051904 | 0.0 | 0.10 Other | | 0.04435 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 50 Dangerous builds = 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 : 1530111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530111 -410.41416 -410.41416 82.596127 -349.91762 245.89077 351.81523 -410.41416 0 1530200 -410.41509 -410.41509 -1.0207418 -4.5422532 -5.7299734 7.2100011 -410.41509 0 1530300 -410.41509 -410.41509 0.25411476 0.57909239 -0.11400645 0.29725835 -410.41509 0 1530400 -410.41509 -410.41509 -0.53311901 -0.52172179 -0.27402917 -0.80360607 -410.41509 0 1530500 -410.41509 -410.41509 0.010570321 0.0080294082 0.016701298 0.0069802578 -410.41509 0 1530600 -410.41509 -410.41509 -0.00069832071 1.5325528e-05 -0.0016999876 -0.00041030008 -410.41509 0 1530700 -410.41509 -410.41509 -0.00012609681 -0.00014349189 -0.00023470311 -9.5441435e-08 -410.41509 0 1530800 -410.41509 -410.41509 -1.2926271e-06 -5.7944274e-07 -2.1272173e-06 -1.1712214e-06 -410.41509 0 1530900 -410.41509 -410.41509 4.9559917e-09 2.5121994e-09 5.7306692e-09 6.6251066e-09 -410.41509 0 1530951 -410.41509 -410.41509 1.6910049e-09 1.8006545e-09 -6.0374638e-09 9.309824e-09 -410.41509 0 Loop time of 0.74731 on 1 procs for 840 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 = -410.414157968 -410.415090816 -410.415090816 Force two-norm initial, final = 0.488787 1.05784e-11 Force max component initial, final = 0.300933 7.96245e-12 Final line search alpha, max atom move = 1 7.96245e-12 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64452 | 0.64452 | 0.64452 | 0.0 | 86.25 Neigh | 0.018624 | 0.018624 | 0.018624 | 0.0 | 2.49 Comm | 0.021037 | 0.021037 | 0.021037 | 0.0 | 2.81 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00068116 | 0.00068116 | 0.00068116 | 0.0 | 0.09 Other | | 0.0623 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 44 Dangerous builds = 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 : 1530951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530951 -410.37076 -410.37076 87.335995 -305.63827 210.39311 357.25314 -410.37076 0 1531000 -410.37162 -410.37162 3.830263 5.6801281 5.1219372 0.68872387 -410.37162 0 1531100 -410.37164 -410.37164 1.5059083 2.666383 1.4484223 0.40291956 -410.37164 0 1531200 -410.37164 -410.37164 0.090023552 0.012048447 0.17980029 0.078221917 -410.37164 0 1531300 -410.37164 -410.37164 0.0024310715 0.0017752224 0.0013584057 0.0041595865 -410.37164 0 1531400 -410.37164 -410.37164 9.0215323e-07 8.1647323e-06 -1.0915556e-05 5.4572837e-06 -410.37164 0 1531500 -410.37164 -410.37164 -8.161588e-09 5.1908997e-09 -4.8262203e-08 1.8586539e-08 -410.37164 0 1531600 -410.37164 -410.37164 -7.0865464e-10 -4.7833271e-10 -3.1051346e-09 1.4575034e-09 -410.37164 0 1531609 -410.37164 -410.37164 4.1774307e-09 8.7720859e-10 5.0558154e-09 6.5992682e-09 -410.37164 0 Loop time of 0.607119 on 1 procs for 658 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 = -410.370758038 -410.371643994 -410.371643994 Force two-norm initial, final = 0.456595 7.32367e-12 Force max component initial, final = 0.305611 5.64472e-12 Final line search alpha, max atom move = 1 5.64472e-12 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5218 | 0.5218 | 0.5218 | 0.0 | 85.95 Neigh | 0.016239 | 0.016239 | 0.016239 | 0.0 | 2.67 Comm | 0.017136 | 0.017136 | 0.017136 | 0.0 | 2.82 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.02 Modify | 0.00059581 | 0.00059581 | 0.00059581 | 0.0 | 0.10 Other | | 0.05121 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 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 : 1531609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531609 -410.33216 -410.33216 88.680884 -245.28828 174.49448 336.83644 -410.33216 0 1531700 -410.33285 -410.33285 -0.1070186 -0.31991096 -0.544487 0.54334216 -410.33285 0 1531800 -410.33285 -410.33285 -0.12061784 -0.11871789 -0.18247847 -0.060657151 -410.33285 0 1531900 -410.33285 -410.33285 -0.072178957 -0.074860399 -0.046917747 -0.094758724 -410.33285 0 1531919 -410.33285 -410.33285 -0.014206632 0.047993755 -0.017262015 -0.073351635 -410.33285 0 Loop time of 0.336213 on 1 procs for 310 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.332159654 -410.332853454 -410.332853454 Force two-norm initial, final = 0.401297 8.4005e-05 Force max component initial, final = 0.28817 6.27482e-05 Final line search alpha, max atom move = 1 6.27482e-05 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28444 | 0.28444 | 0.28444 | 0.0 | 84.60 Neigh | 0.015601 | 0.015601 | 0.015601 | 0.0 | 4.64 Comm | 0.009021 | 0.009021 | 0.009021 | 0.0 | 2.68 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.00031042 | 0.00031042 | 0.00031042 | 0.0 | 0.09 Other | | 0.02678 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19515 ave 19515 max 19515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19515 Ave neighs/atom = 168.233 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 : 1531919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531919 -410.3021 -410.3021 145.13245 -76.969616 158.8792 353.48778 -410.3021 0 1532000 -410.30269 -410.30269 2.364429 -4.124917 10.77591 0.44229455 -410.30269 0 1532100 -410.30269 -410.30269 0.76626928 0.31775284 0.53699168 1.4440633 -410.30269 0 1532197 -410.30269 -410.30269 -0.00086775893 0.0017096605 0.017324645 -0.021637583 -410.30269 0 Loop time of 0.268756 on 1 procs for 278 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.302097637 -410.302693143 -410.302693143 Force two-norm initial, final = 0.351621 5.99397e-05 Force max component initial, final = 0.302438 1.85121e-05 Final line search alpha, max atom move = 1 1.85121e-05 Iterations, force evaluations = 278 556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22881 | 0.22881 | 0.22881 | 0.0 | 85.14 Neigh | 0.0091949 | 0.0091949 | 0.0091949 | 0.0 | 3.42 Comm | 0.0077176 | 0.0077176 | 0.0077176 | 0.0 | 2.87 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.02 Modify | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.09 Other | | 0.02273 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1532197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532197 -410.28256 -410.28256 86.087877 -60.993694 91.988971 227.26835 -410.28256 0 1532200 -410.28259 -410.28259 97.917442 81.124918 47.193475 165.43393 -410.28259 0 1532300 -410.28281 -410.28281 0.77821757 0.55065875 2.6396868 -0.85569281 -410.28281 0 1532400 -410.28281 -410.28281 1.1388843 0.54092625 1.3709055 1.5048212 -410.28281 0 1532500 -410.28281 -410.28281 0.086617492 0.6539743 -0.24213641 -0.15198542 -410.28281 0 1532600 -410.28281 -410.28281 -0.035119536 -0.12340739 -0.17625991 0.19430869 -410.28281 0 1532700 -410.28281 -410.28281 0.0056690879 0.011071604 0.0022825408 0.0036531187 -410.28281 0 1532800 -410.28281 -410.28281 -0.00038653803 0.000744162 -0.0006968325 -0.0012069436 -410.28281 0 1532900 -410.28281 -410.28281 7.9485106e-06 3.1155698e-05 3.9909424e-05 -4.721959e-05 -410.28281 0 1532903 -410.28281 -410.28281 4.0373437e-05 3.9979277e-05 3.9775285e-05 4.1365749e-05 -410.28281 0 Loop time of 0.841577 on 1 procs for 706 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.282562556 -410.282806197 -410.282806197 Force two-norm initial, final = 0.224665 6.04687e-08 Force max component initial, final = 0.194469 3.53949e-08 Final line search alpha, max atom move = 1 3.53949e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70806 | 0.70806 | 0.70806 | 0.0 | 84.13 Neigh | 0.014717 | 0.014717 | 0.014717 | 0.0 | 1.75 Comm | 0.031422 | 0.031422 | 0.031422 | 0.0 | 3.73 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.02 Modify | 0.00064588 | 0.00064588 | 0.00064588 | 0.0 | 0.08 Other | | 0.0866 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 30 Dangerous builds = 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 : 1532903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532903 -410.2745 -410.2745 49.125949 3.5913052 39.569736 104.21681 -410.2745 0 1533000 -410.27456 -410.27456 0.056123772 0.17892369 -2.1701168 2.1595644 -410.27456 0 1533100 -410.27456 -410.27456 -0.54178645 -0.86449486 -0.51837872 -0.24248576 -410.27456 0 1533200 -410.27456 -410.27456 -0.13652276 -0.12199083 -0.1007953 -0.18678215 -410.27456 0 1533300 -410.27456 -410.27456 0.088005169 -0.181861 0.27400109 0.17187542 -410.27456 0 1533400 -410.27456 -410.27456 0.0002306503 0.00045878427 0.00027534749 -4.2180867e-05 -410.27456 0 1533500 -410.27456 -410.27456 4.5358676e-07 3.3966662e-06 -1.8227757e-06 -2.1313029e-07 -410.27456 0 1533543 -410.27456 -410.27456 -4.3234223e-07 -5.513043e-07 -6.229771e-07 -1.2274528e-07 -410.27456 0 Loop time of 0.603692 on 1 procs for 640 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 = -410.274496548 -410.274556024 -410.274556024 Force two-norm initial, final = 0.100029 1.44711e-09 Force max component initial, final = 0.0891826 5.33127e-10 Final line search alpha, max atom move = 1 5.33127e-10 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52892 | 0.52892 | 0.52892 | 0.0 | 87.61 Neigh | 0.0046916 | 0.0046916 | 0.0046916 | 0.0 | 0.78 Comm | 0.016557 | 0.016557 | 0.016557 | 0.0 | 2.74 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00055647 | 0.00055647 | 0.00055647 | 0.0 | 0.09 Other | | 0.05287 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1533543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533543 -410.2773 -410.2773 -30.324975 -23.747604 -20.606474 -46.620848 -410.2773 0 1533600 -410.27732 -410.27732 -0.48458063 -2.1108613 -0.92165354 1.5787729 -410.27732 0 1533700 -410.27732 -410.27732 0.43841564 -0.16603062 1.0147509 0.46652662 -410.27732 0 1533800 -410.27732 -410.27732 0.26667704 0.53520868 -0.29220011 0.55702254 -410.27732 0 1533900 -410.27732 -410.27732 -3.2377487 -1.6621708 -2.9162012 -5.1348742 -410.27732 0 1534000 -410.27732 -410.27732 0.048915969 -0.084476525 -0.26717808 0.49840251 -410.27732 0 1534100 -410.27732 -410.27732 -0.00029088222 0.0046253917 -0.010319564 0.0048215258 -410.27732 0 1534129 -410.27732 -410.27732 0.0039635891 0.0027183217 0.018806087 -0.0096336418 -410.27732 0 Loop time of 0.708209 on 1 procs for 586 steps with 116 atoms 76.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.277295225 -410.277321427 -410.277321427 Force two-norm initial, final = 0.0523192 2.02293e-05 Force max component initial, final = 0.0398969 1.60933e-05 Final line search alpha, max atom move = 1 1.60933e-05 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61229 | 0.61229 | 0.61229 | 0.0 | 86.46 Neigh | 0.0053775 | 0.0053775 | 0.0053775 | 0.0 | 0.76 Comm | 0.026989 | 0.026989 | 0.026989 | 0.0 | 3.81 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00060368 | 0.00060368 | 0.00060368 | 0.0 | 0.09 Other | | 0.06283 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1534129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534129 -410.29162 -410.29162 -63.092209 48.85744 -73.27758 -164.85649 -410.29162 0 1534200 -410.29177 -410.29177 -0.98181308 0.078083424 -4.1076561 1.0841335 -410.29177 0 1534300 -410.29177 -410.29177 1.4443691 0.45159362 2.4060085 1.4755053 -410.29177 0 1534400 -410.29177 -410.29177 -0.16912665 -0.70871929 0.67505643 -0.47371709 -410.29177 0 1534500 -410.29177 -410.29177 -0.086683805 -0.094874688 -0.079552624 -0.085624103 -410.29177 0 1534600 -410.29177 -410.29177 4.0598228e-05 0.00020298311 0.00013256503 -0.00021375345 -410.29177 0 1534604 -410.29177 -410.29177 -6.144792e-07 6.6668896e-05 -0.00010933342 4.0821086e-05 -410.29177 0 Loop time of 0.456924 on 1 procs for 475 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.291622451 -410.291771609 -410.291771609 Force two-norm initial, final = 0.167143 3.75423e-07 Force max component initial, final = 0.141077 9.4577e-08 Final line search alpha, max atom move = 1 9.4577e-08 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39179 | 0.39179 | 0.39179 | 0.0 | 85.75 Neigh | 0.012664 | 0.012664 | 0.012664 | 0.0 | 2.77 Comm | 0.01287 | 0.01287 | 0.01287 | 0.0 | 2.82 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00045562 | 0.00045562 | 0.00045562 | 0.0 | 0.10 Other | | 0.03905 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1534604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534604 -410.3162 -410.3162 -95.076401 114.13102 -127.22347 -272.13675 -410.3162 0 1534700 -410.3166 -410.3166 3.7935539 3.5933632 7.2361476 0.55115081 -410.3166 0 1534800 -410.3166 -410.3166 2.0638195 1.9414912 3.5690674 0.68090004 -410.3166 0 1534900 -410.3166 -410.3166 1.0080993 1.2738835 2.2424739 -0.49205972 -410.3166 0 1535000 -410.3166 -410.3166 0.40631005 -2.3212693 0.33880063 3.2013988 -410.3166 0 1535100 -410.3166 -410.3166 -0.078543744 -0.10833088 0.046996077 -0.17429642 -410.3166 0 1535200 -410.3166 -410.3166 0.00051877188 -0.00050880923 -0.00095081414 0.003015939 -410.3166 0 1535300 -410.3166 -410.3166 -1.5019404e-05 5.8068995e-05 -5.7677688e-05 -4.5449518e-05 -410.3166 0 1535400 -410.3166 -410.3166 1.1613392e-09 -1.7720326e-08 -1.1297696e-08 3.250204e-08 -410.3166 0 1535409 -410.3166 -410.3166 1.0575045e-08 -1.7573814e-07 1.7185114e-07 3.5612134e-08 -410.3166 0 Loop time of 0.877382 on 1 procs for 805 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.316196389 -410.316603551 -410.316603551 Force two-norm initial, final = 0.286173 2.13195e-10 Force max component initial, final = 0.23287 1.50355e-10 Final line search alpha, max atom move = 1 1.50355e-10 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76253 | 0.76253 | 0.76253 | 0.0 | 86.91 Neigh | 0.023266 | 0.023266 | 0.023266 | 0.0 | 2.65 Comm | 0.022494 | 0.022494 | 0.022494 | 0.0 | 2.56 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00078464 | 0.00078464 | 0.00078464 | 0.0 | 0.09 Other | | 0.06817 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 48 Dangerous builds = 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 : 1535409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535409 -410.34999 -410.34999 -122.44318 170.43424 -175.98644 -361.77733 -410.34999 0 1535500 -410.35069 -410.35069 -0.46551546 10.242743 -8.0424479 -3.5968419 -410.35069 0 1535600 -410.3507 -410.3507 -1.1951131 -1.4816923 -0.023644901 -2.0800022 -410.3507 0 1535700 -410.3507 -410.3507 -0.22281124 -0.92926497 0.022103748 0.2387275 -410.3507 0 1535800 -410.3507 -410.3507 0.15649424 -0.52086483 0.81673215 0.17361539 -410.3507 0 1535900 -410.3507 -410.3507 0.024232661 -0.01116122 0.058410795 0.025448408 -410.3507 0 1536000 -410.3507 -410.3507 0.05271579 0.086543208 0.018189558 0.053414603 -410.3507 0 1536100 -410.3507 -410.3507 0.0015586787 -0.00034698866 0.0043689489 0.00065407584 -410.3507 0 1536161 -410.3507 -410.3507 -0.0011161015 0.0020908281 -0.0026497266 -0.0027894061 -410.3507 0 Loop time of 0.753469 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 = -410.349985364 -410.350698572 -410.350698572 Force two-norm initial, final = 0.388103 3.76379e-06 Force max component initial, final = 0.309551 2.38688e-06 Final line search alpha, max atom move = 1 2.38688e-06 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64078 | 0.64078 | 0.64078 | 0.0 | 85.04 Neigh | 0.024302 | 0.024302 | 0.024302 | 0.0 | 3.23 Comm | 0.021448 | 0.021448 | 0.021448 | 0.0 | 2.85 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00067639 | 0.00067639 | 0.00067639 | 0.0 | 0.09 Other | | 0.06612 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 60 Dangerous builds = 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 : 1536161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536161 -410.38922 -410.38922 -115.52278 270.0154 -213.80133 -402.78241 -410.38922 0 1536200 -410.39007 -410.39007 28.464976 47.008825 62.990735 -24.604632 -410.39007 0 1536300 -410.39013 -410.39013 -0.74600417 -0.0020216461 -1.1994259 -1.0365649 -410.39013 0 1536400 -410.39014 -410.39014 0.96592889 0.94475681 0.3595062 1.5935237 -410.39014 0 1536500 -410.39014 -410.39014 0.21190849 0.7080546 0.18049713 -0.25282626 -410.39014 0 1536600 -410.39014 -410.39014 0.003706576 -0.025618781 0.023235087 0.013503422 -410.39014 0 1536700 -410.39014 -410.39014 0.001144937 -0.005442978 -0.013222285 0.022100074 -410.39014 0 1536800 -410.39014 -410.39014 0.00031749575 -0.0084182266 0.0085688324 0.00080188136 -410.39014 0 1536900 -410.39014 -410.39014 1.314045e-06 2.4309339e-05 -3.421294e-05 1.3845736e-05 -410.39014 0 1537000 -410.39014 -410.39014 -6.5395588e-09 -5.6161596e-09 -5.6328546e-09 -8.3696621e-09 -410.39014 0 1537023 -410.39014 -410.39014 1.842018e-10 2.2994707e-10 -1.2697672e-09 1.5924256e-09 -410.39014 0 Loop time of 0.932499 on 1 procs for 862 steps with 116 atoms 90.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.389218354 -410.390135205 -410.390135205 Force two-norm initial, final = 0.468167 2.49432e-12 Force max component initial, final = 0.344601 1.36254e-12 Final line search alpha, max atom move = 1 1.36254e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79732 | 0.79732 | 0.79732 | 0.0 | 85.50 Neigh | 0.026455 | 0.026455 | 0.026455 | 0.0 | 2.84 Comm | 0.023925 | 0.023925 | 0.023925 | 0.0 | 2.57 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00080848 | 0.00080848 | 0.00080848 | 0.0 | 0.09 Other | | 0.08384 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1537023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537023 -410.42987 -410.42987 -133.61617 302.69593 -253.62928 -449.91516 -410.42987 0 1537100 -410.43107 -410.43107 -27.478754 -59.386079 -10.389939 -12.660244 -410.43107 0 1537200 -410.43109 -410.43109 2.5183763 -0.69928359 3.7434878 4.5109246 -410.43109 0 1537300 -410.43109 -410.43109 -0.13309036 -0.057630269 0.013409232 -0.35505003 -410.43109 0 1537400 -410.43109 -410.43109 0.0081262784 0.021395673 0.013924988 -0.010941825 -410.43109 0 1537500 -410.43109 -410.43109 0.0028431539 0.0052388502 0.00093205011 0.0023585615 -410.43109 0 1537600 -410.43109 -410.43109 2.0348709e-05 1.5871375e-05 2.2480692e-05 2.2694059e-05 -410.43109 0 1537700 -410.43109 -410.43109 2.0077756e-07 -2.1054865e-08 1.3660437e-07 4.8678317e-07 -410.43109 0 1537740 -410.43109 -410.43109 3.3674082e-09 3.9110825e-08 -1.8653241e-08 -1.0355359e-08 -410.43109 0 Loop time of 0.67855 on 1 procs for 717 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.429873898 -410.431093072 -410.431093072 Force two-norm initial, final = 0.526773 6.41449e-11 Force max component initial, final = 0.384888 3.34447e-11 Final line search alpha, max atom move = 1 3.34447e-11 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58257 | 0.58257 | 0.58257 | 0.0 | 85.85 Neigh | 0.018995 | 0.018995 | 0.018995 | 0.0 | 2.80 Comm | 0.019067 | 0.019067 | 0.019067 | 0.0 | 2.81 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00061989 | 0.00061989 | 0.00061989 | 0.0 | 0.09 Other | | 0.05715 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1537740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537740 -410.46873 -410.46873 -83.097473 357.54353 -273.40831 -333.42764 -410.46873 0 1537800 -410.46959 -410.46959 -5.4865037 -28.86119 -0.83934405 13.241023 -410.46959 0 1537900 -410.46963 -410.46963 1.4032998 1.2790345 3.7852881 -0.85442324 -410.46963 0 1538000 -410.46963 -410.46963 0.12874053 -0.29144076 0.51423457 0.16342779 -410.46963 0 1538100 -410.46963 -410.46963 0.011408378 0.015654156 0.019755456 -0.0011844783 -410.46963 0 1538155 -410.46963 -410.46963 -0.00098868673 -0.0024671112 -0.0017732491 0.0012743001 -410.46963 0 Loop time of 0.515018 on 1 procs for 415 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.468728475 -410.469630586 -410.469630586 Force two-norm initial, final = 0.491657 4.19609e-06 Force max component initial, final = 0.305826 2.10943e-06 Final line search alpha, max atom move = 1 2.10943e-06 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40919 | 0.40919 | 0.40919 | 0.0 | 79.45 Neigh | 0.026057 | 0.026057 | 0.026057 | 0.0 | 5.06 Comm | 0.028269 | 0.028269 | 0.028269 | 0.0 | 5.49 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00040936 | 0.00040936 | 0.00040936 | 0.0 | 0.08 Other | | 0.051 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 58 Dangerous builds = 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 : 1538155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538155 -410.49923 -410.49923 -44.566998 374.79765 -292.17941 -216.31923 -410.49923 0 1538200 -410.49969 -410.49969 -14.748762 -13.676891 -6.4259135 -24.143482 -410.49969 0 1538300 -410.49971 -410.49971 -0.55494044 -1.9493236 0.4161055 -0.1316032 -410.49971 0 1538400 -410.49971 -410.49971 -0.98307826 -1.5162474 -1.4216245 -0.011362929 -410.49971 0 1538500 -410.49971 -410.49971 0.40325403 0.24670381 0.23740481 0.72565349 -410.49971 0 1538600 -410.49971 -410.49971 -0.051445699 -0.053863687 -0.024069746 -0.076403664 -410.49971 0 1538700 -410.49971 -410.49971 0.0005700022 0.00035618225 -0.0033974636 0.004751288 -410.49971 0 1538709 -410.49971 -410.49971 0.0095807762 0.01226941 0.0085351177 0.0079378013 -410.49971 0 Loop time of 0.549489 on 1 procs for 554 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 = -410.499229434 -410.499707098 -410.499707098 Force two-norm initial, final = 0.454119 1.44862e-05 Force max component initial, final = 0.320557 1.04899e-05 Final line search alpha, max atom move = 1 1.04899e-05 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47078 | 0.47078 | 0.47078 | 0.0 | 85.68 Neigh | 0.017459 | 0.017459 | 0.017459 | 0.0 | 3.18 Comm | 0.015234 | 0.015234 | 0.015234 | 0.0 | 2.77 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.02 Modify | 0.00053644 | 0.00053644 | 0.00053644 | 0.0 | 0.10 Other | | 0.04537 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 42 Dangerous builds = 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 : 1538709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538709 -410.51406 -410.51406 -80.871019 311.73239 -317.36401 -236.98143 -410.51406 0 1538800 -410.51434 -410.51434 -2.422597 -2.479668 -0.53941179 -4.2487112 -410.51434 0 1538900 -410.51434 -410.51434 -0.036949379 -0.36108739 -0.1176983 0.36793755 -410.51434 0 1539000 -410.51434 -410.51434 -0.038354174 -0.059537587 -0.008901618 -0.046623317 -410.51434 0 1539100 -410.51434 -410.51434 0.87378543 0.74826436 0.89479306 0.97829888 -410.51434 0 1539200 -410.51434 -410.51434 0.00019524554 0.0016249202 -0.0026177369 0.0015785534 -410.51434 0 1539300 -410.51434 -410.51434 5.8457193e-05 0.00013921811 2.6566386e-05 9.587082e-06 -410.51434 0 1539335 -410.51434 -410.51434 -2.1906561e-06 -1.0337502e-05 -8.2059493e-07 4.5861285e-06 -410.51434 0 Loop time of 0.655058 on 1 procs for 626 steps with 116 atoms 89.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.514062613 -410.514344212 -410.514344212 Force two-norm initial, final = 0.43399 2.74839e-08 Force max component initial, final = 0.271424 8.83791e-09 Final line search alpha, max atom move = 1 8.83791e-09 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57756 | 0.57756 | 0.57756 | 0.0 | 88.17 Neigh | 0.011013 | 0.011013 | 0.011013 | 0.0 | 1.68 Comm | 0.01615 | 0.01615 | 0.01615 | 0.0 | 2.47 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00058174 | 0.00058174 | 0.00058174 | 0.0 | 0.09 Other | | 0.04965 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 26 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1539335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539335 -410.50763 -410.50763 -13.878007 271.72744 -303.05524 -10.306224 -410.50763 0 1539400 -410.5078 -410.5078 0.78324471 -2.2348531 1.4625948 3.1219924 -410.5078 0 1539500 -410.50781 -410.50781 2.3878774 3.3418078 -1.0100877 4.8319123 -410.50781 0 1539600 -410.50781 -410.50781 1.1628549 1.3252906 1.6121116 0.55116239 -410.50781 0 1539700 -410.50781 -410.50781 0.50227082 0.97796536 -0.17159522 0.70044232 -410.50781 0 1539800 -410.50782 -410.50782 0.74250014 1.5314063 -0.81773357 1.5138276 -410.50782 0 1539900 -410.50782 -410.50782 0.074519921 0.13214332 0.11612252 -0.024706074 -410.50782 0 1540000 -410.50782 -410.50782 0.0044929639 0.012798412 0.0071816427 -0.0065011626 -410.50782 0 1540100 -410.50782 -410.50782 -1.7378237e-06 -0.00012674183 -0.00014334585 0.00026487421 -410.50782 0 1540200 -410.50782 -410.50782 1.8656855e-08 -6.1228861e-09 3.3317723e-08 2.8775727e-08 -410.50782 0 1540300 -410.50782 -410.50782 1.6443068e-09 3.725498e-09 -1.421423e-09 2.6288456e-09 -410.50782 0 1540360 -410.50782 -410.50782 3.1094101e-09 1.0623897e-09 3.2984341e-09 4.9674064e-09 -410.50782 0 Loop time of 1.58805 on 1 procs for 1025 steps with 116 atoms 64.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.507630972 -410.507815566 -410.507815566 Force two-norm initial, final = 0.349895 6.40752e-12 Force max component initial, final = 0.259171 4.24806e-12 Final line search alpha, max atom move = 1 4.24806e-12 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4243 | 1.4243 | 1.4243 | 0.0 | 89.69 Neigh | 0.0060072 | 0.0060072 | 0.0060072 | 0.0 | 0.38 Comm | 0.027911 | 0.027911 | 0.027911 | 0.0 | 1.76 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.01 Modify | 0.001029 | 0.001029 | 0.001029 | 0.0 | 0.06 Other | | 0.1286 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1540360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540360 -410.477 -410.477 114.62143 238.9536 -259.37106 364.28176 -410.477 0 1540400 -410.4777 -410.4777 -35.513939 -18.303153 -22.682466 -65.556199 -410.4777 0 1540500 -410.47773 -410.47773 2.8889483 6.2494794 0.81672483 1.6006407 -410.47773 0 1540600 -410.47773 -410.47773 3.1190466 3.000645 5.0879968 1.268498 -410.47773 0 1540700 -410.47773 -410.47773 1.4838201 1.0791863 1.3704123 2.0018617 -410.47773 0 1540800 -410.47773 -410.47773 0.011134726 0.03983143 -0.1051922 0.098764946 -410.47773 0 1540900 -410.47773 -410.47773 1.6023675e-05 -0.024174587 0.023437576 0.00078508278 -410.47773 0 1541000 -410.47773 -410.47773 0.00088391774 0.0031571357 0.010453826 -0.010959208 -410.47773 0 1541008 -410.47773 -410.47773 0.00012356964 0.0014482714 0.0017278832 -0.0028054456 -410.47773 0 Loop time of 0.659924 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 = -410.477004012 -410.477728313 -410.477728313 Force two-norm initial, final = 0.444978 3.54002e-06 Force max component initial, final = 0.311531 2.39896e-06 Final line search alpha, max atom move = 1 2.39896e-06 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56231 | 0.56231 | 0.56231 | 0.0 | 85.21 Neigh | 0.019332 | 0.019332 | 0.019332 | 0.0 | 2.93 Comm | 0.019012 | 0.019012 | 0.019012 | 0.0 | 2.88 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00061584 | 0.00061584 | 0.00061584 | 0.0 | 0.09 Other | | 0.0585 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 1541008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541008 -410.42179 -410.42179 188.73085 154.22746 -221.8036 633.76869 -410.42179 0 1541100 -410.42371 -410.42371 -0.47164516 -6.8553299 -1.0805203 6.5209147 -410.42371 0 1541200 -410.42372 -410.42372 0.27333974 -1.1291178 -0.50413313 2.4532702 -410.42372 0 1541300 -410.42372 -410.42372 -1.1392993 -1.3464365 -1.6948615 -0.37660002 -410.42372 0 1541400 -410.42372 -410.42372 0.12511944 0.062147469 0.087975849 0.22523501 -410.42372 0 1541500 -410.42372 -410.42372 -9.435434e-05 -0.00031370753 0.00091112865 -0.00088048414 -410.42372 0 1541569 -410.42372 -410.42372 0.0078692573 0.0065598488 0.017522198 -0.00047427515 -410.42372 0 Loop time of 0.669306 on 1 procs for 561 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.421793028 -410.423716567 -410.423716567 Force two-norm initial, final = 0.613964 1.63042e-05 Force max component initial, final = 0.542048 1.49913e-05 Final line search alpha, max atom move = 1 1.49913e-05 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55783 | 0.55783 | 0.55783 | 0.0 | 83.34 Neigh | 0.028088 | 0.028088 | 0.028088 | 0.0 | 4.20 Comm | 0.030298 | 0.030298 | 0.030298 | 0.0 | 4.53 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00054026 | 0.00054026 | 0.00054026 | 0.0 | 0.08 Other | | 0.05246 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1541569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541569 -410.34492 -410.34492 235.20185 44.375933 -170.13117 831.36079 -410.34492 0 1541600 -410.34808 -410.34808 120.72184 154.55843 157.06293 50.544152 -410.34808 0 1541700 -410.34834 -410.34834 -0.33348799 -9.182092 13.378595 -5.1969672 -410.34834 0 1541800 -410.34834 -410.34834 0.31633862 0.070851021 0.2630385 0.61512635 -410.34834 0 1541900 -410.34834 -410.34834 -0.062666587 -0.049512003 -0.0045210917 -0.13396667 -410.34834 0 1541966 -410.34834 -410.34834 0.00033798769 0.00025930185 0.00057554759 0.00017911362 -410.34834 0 Loop time of 0.509455 on 1 procs for 397 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.344924993 -410.348344458 -410.348344458 Force two-norm initial, final = 0.764731 2.22438e-06 Force max component initial, final = 0.711147 5.10296e-07 Final line search alpha, max atom move = 1 5.10296e-07 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37433 | 0.37433 | 0.37433 | 0.0 | 73.48 Neigh | 0.07283 | 0.07283 | 0.07283 | 0.0 | 14.30 Comm | 0.014126 | 0.014126 | 0.014126 | 0.0 | 2.77 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.08 Other | | 0.0477 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 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 : 1541966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541966 -410.25279 -410.25279 307.92858 -12.815881 -102.9521 1039.5537 -410.25279 0 1542000 -410.2576 -410.2576 116.85131 15.124089 209.39036 126.03948 -410.2576 0 1542100 -410.25791 -410.25791 0.61635831 -7.4210804 9.7958015 -0.52564618 -410.25791 0 1542200 -410.25792 -410.25792 0.92556856 1.7892872 0.36936064 0.61805785 -410.25792 0 1542300 -410.25792 -410.25792 0.160525 0.030821338 0.16843093 0.28232275 -410.25792 0 1542400 -410.25792 -410.25792 0.00046012416 -0.0056516811 0.0072251423 -0.00019308869 -410.25792 0 1542449 -410.25792 -410.25792 0.01023112 0.010968335 0.0098533064 0.0098717192 -410.25792 0 Loop time of 0.578991 on 1 procs for 483 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.25278942 -410.257917229 -410.257917229 Force two-norm initial, final = 0.940334 1.54022e-05 Force max component initial, final = 0.889401 9.38791e-06 Final line search alpha, max atom move = 1 9.38791e-06 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47225 | 0.47225 | 0.47225 | 0.0 | 81.56 Neigh | 0.03095 | 0.03095 | 0.03095 | 0.0 | 5.35 Comm | 0.015591 | 0.015591 | 0.015591 | 0.0 | 2.69 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.02 Modify | 0.00046325 | 0.00046325 | 0.00046325 | 0.0 | 0.08 Other | | 0.05962 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 1542449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542449 -410.15381 -410.15381 332.17976 -93.571252 -67.53281 1157.6433 -410.15381 0 1542500 -410.15977 -410.15977 109.55617 76.031381 109.52977 143.10735 -410.15977 0 1542600 -410.15993 -410.15993 19.48128 2.0126293 9.9755881 46.455623 -410.15993 0 1542700 -410.15993 -410.15993 -0.1249741 -0.21037577 0.22230833 -0.38685485 -410.15993 0 1542800 -410.15993 -410.15993 -0.08892079 -0.032762594 -0.040155402 -0.19384437 -410.15993 0 1542900 -410.15993 -410.15993 -0.0018639959 -0.01365136 -0.0012511265 0.0093104986 -410.15993 0 1543000 -410.15993 -410.15993 -0.0054318105 -0.0033017805 -0.0062219557 -0.0067716954 -410.15993 0 1543100 -410.15993 -410.15993 9.189102e-08 1.1782362e-06 4.7243269e-06 -5.62689e-06 -410.15993 0 1543200 -410.15993 -410.15993 -1.4976676e-07 -1.2547256e-07 -1.5619308e-07 -1.6763465e-07 -410.15993 0 1543264 -410.15993 -410.15993 2.2754163e-09 2.4851923e-09 4.2411776e-10 3.9169388e-09 -410.15993 0 Loop time of 1.08904 on 1 procs for 815 steps with 116 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.15381208 -410.159931451 -410.159931451 Force two-norm initial, final = 1.04571 5.52841e-12 Force max component initial, final = 0.990686 3.35126e-12 Final line search alpha, max atom move = 1 3.35126e-12 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91162 | 0.91162 | 0.91162 | 0.0 | 83.71 Neigh | 0.036894 | 0.036894 | 0.036894 | 0.0 | 3.39 Comm | 0.035912 | 0.035912 | 0.035912 | 0.0 | 3.30 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.01 Modify | 0.00079584 | 0.00079584 | 0.00079584 | 0.0 | 0.07 Other | | 0.1037 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1543264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543264 -410.05329 -410.05329 330.42555 -162.7388 -46.3976 1200.4131 -410.05329 0 1543300 -410.05939 -410.05939 -14.966242 18.098143 -40.809412 -22.187457 -410.05939 0 1543400 -410.05974 -410.05974 3.0851052 9.0120663 -2.2023641 2.4456132 -410.05974 0 1543500 -410.05974 -410.05974 1.3459571 3.5495883 0.66626211 -0.17797898 -410.05974 0 1543600 -410.05974 -410.05974 1.6844302 1.7608526 2.9167604 0.37567761 -410.05974 0 1543700 -410.05975 -410.05975 -0.18544869 -0.57808108 -0.39691343 0.41864843 -410.05975 0 1543800 -410.05975 -410.05975 -0.0014038522 0.0097896378 -0.023470888 0.0094696938 -410.05975 0 1543870 -410.05975 -410.05975 -0.00071783912 -0.001133841 -0.00088238827 -0.00013728805 -410.05975 0 Loop time of 0.617416 on 1 procs for 606 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.053289775 -410.059745267 -410.059745267 Force two-norm initial, final = 1.08786 1.23977e-06 Force max component initial, final = 1.02758 9.71142e-07 Final line search alpha, max atom move = 1 9.71142e-07 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4902 | 0.4902 | 0.4902 | 0.0 | 79.40 Neigh | 0.04828 | 0.04828 | 0.04828 | 0.0 | 7.82 Comm | 0.017281 | 0.017281 | 0.017281 | 0.0 | 2.80 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.09 Other | | 0.061 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 81 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1543870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543870 -409.95707 -409.95707 337.36516 -174.60208 -11.205765 1197.9033 -409.95707 0 1543900 -409.96316 -409.96316 -247.92713 -296.663 -171.24992 -275.86847 -409.96316 0 1544000 -409.96359 -409.96359 -16.850195 -36.62224 9.7612443 -23.689591 -409.96359 0 1544100 -409.9636 -409.9636 -0.96243165 -1.1855137 -1.4590672 -0.24271402 -409.9636 0 1544200 -409.9636 -409.9636 -0.54819999 -1.281158 0.057373756 -0.42081569 -409.9636 0 1544300 -409.9636 -409.9636 -0.30215217 0.076654691 -0.54110792 -0.44200329 -409.9636 0 1544400 -409.9636 -409.9636 -0.099837259 0.042132949 -0.29226017 -0.04938455 -409.9636 0 1544500 -409.9636 -409.9636 -0.18838909 -0.081905927 -0.33782685 -0.14543449 -409.9636 0 1544600 -409.9636 -409.9636 -0.0004832326 -0.0073921708 -0.0069475955 0.012890069 -409.9636 0 1544700 -409.9636 -409.9636 -1.3542547e-05 -1.5412207e-05 -1.3535483e-05 -1.1679952e-05 -409.9636 0 1544762 -409.9636 -409.9636 -6.6397171e-09 -2.4100608e-06 1.575645e-06 8.1449672e-07 -409.9636 0 Loop time of 0.875366 on 1 procs for 892 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 = -409.957073217 -409.963599997 -409.963599997 Force two-norm initial, final = 1.08474 2.59704e-09 Force max component initial, final = 1.02576 2.06493e-09 Final line search alpha, max atom move = 1 2.06493e-09 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73569 | 0.73569 | 0.73569 | 0.0 | 84.04 Neigh | 0.040727 | 0.040727 | 0.040727 | 0.0 | 4.65 Comm | 0.025449 | 0.025449 | 0.025449 | 0.0 | 2.91 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00081062 | 0.00081062 | 0.00081062 | 0.0 | 0.09 Other | | 0.07255 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 92 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1544762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544762 -409.87069 -409.87069 340.76387 -147.21127 46.09091 1123.412 -409.87069 0 1544800 -409.87585 -409.87585 -32.16813 83.375677 -22.112838 -157.76723 -409.87585 0 1544900 -409.87614 -409.87614 -1.0862038 0.72578598 -2.337284 -1.6471134 -409.87614 0 1545000 -409.87614 -409.87614 -0.74750627 0.23344879 -1.2783266 -1.197641 -409.87614 0 1545100 -409.87614 -409.87614 -0.64191684 -0.78806875 -0.49718678 -0.64049501 -409.87614 0 1545200 -409.87614 -409.87614 -0.28751931 -0.41909466 -0.16425432 -0.27920895 -409.87614 0 1545300 -409.87614 -409.87614 -0.014180565 -0.014539967 -0.0090294855 -0.018972242 -409.87614 0 1545400 -409.87614 -409.87614 -0.0011308593 -0.0014499382 -0.00081943466 -0.0011232049 -409.87614 0 1545500 -409.87614 -409.87614 -4.5501275e-05 -4.553211e-05 -4.6768227e-05 -4.4203489e-05 -409.87614 0 1545553 -409.87614 -409.87614 -3.8067464e-10 -8.4697998e-10 -4.2358413e-09 3.9407973e-09 -409.87614 0 Loop time of 0.758616 on 1 procs for 791 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.870688474 -409.876142862 -409.876142862 Force two-norm initial, final = 1.01634 1.48874e-11 Force max component initial, final = 0.962314 3.62938e-12 Final line search alpha, max atom move = 1 3.62938e-12 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63907 | 0.63907 | 0.63907 | 0.0 | 84.24 Neigh | 0.034905 | 0.034905 | 0.034905 | 0.0 | 4.60 Comm | 0.02198 | 0.02198 | 0.02198 | 0.0 | 2.90 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00071549 | 0.00071549 | 0.00071549 | 0.0 | 0.09 Other | | 0.06182 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 78 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1545553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545553 -409.79462 -409.79462 285.76228 -182.34381 38.487484 1001.1432 -409.79462 0 1545600 -409.79875 -409.79875 19.314784 41.160545 34.467213 -17.683407 -409.79875 0 1545700 -409.79888 -409.79888 -2.9618682 -3.7182253 -3.6399731 -1.5274062 -409.79888 0 1545800 -409.79889 -409.79889 1.475927 1.0103307 1.7242666 1.6931836 -409.79889 0 1545900 -409.79889 -409.79889 0.13052074 -0.63562263 0.090132771 0.93705207 -409.79889 0 1546000 -409.79889 -409.79889 0.24472449 0.13395921 0.37641965 0.2237946 -409.79889 0 1546100 -409.79889 -409.79889 0.019370144 0.038293515 0.0079624158 0.011854501 -409.79889 0 1546145 -409.79889 -409.79889 -0.034630939 -0.015022299 -0.058724969 -0.030145549 -409.79889 0 Loop time of 0.572306 on 1 procs for 592 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.794621012 -409.798886102 -409.798886102 Force two-norm initial, final = 0.911156 6.27697e-05 Force max component initial, final = 0.857859 5.03318e-05 Final line search alpha, max atom move = 1 5.03318e-05 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48047 | 0.48047 | 0.48047 | 0.0 | 83.95 Neigh | 0.027233 | 0.027233 | 0.027233 | 0.0 | 4.76 Comm | 0.016778 | 0.016778 | 0.016778 | 0.0 | 2.93 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.09 Other | | 0.04719 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19530 ave 19530 max 19530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19530 Ave neighs/atom = 168.362 Neighbor list builds = 67 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1546145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546145 -409.7294 -409.7294 231.18866 -167.85938 9.3594033 852.06595 -409.7294 0 1546200 -409.73243 -409.73243 -34.065672 13.40069 -61.073777 -54.52393 -409.73243 0 1546300 -409.73247 -409.73247 1.0683318 1.5800245 1.4375414 0.18742961 -409.73247 0 1546400 -409.73248 -409.73248 -0.35058853 -1.6432707 -1.1649942 1.7564993 -409.73248 0 1546500 -409.73248 -409.73248 0.24765597 0.25017511 0.24916773 0.24362508 -409.73248 0 1546600 -409.73248 -409.73248 0.0069701496 0.0098840666 0.0022709007 0.0087554815 -409.73248 0 1546652 -409.73248 -409.73248 0.00078298788 2.9613315e-05 0.0022456812 7.3669102e-05 -409.73248 0 Loop time of 0.498788 on 1 procs for 507 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.729401336 -409.732476045 -409.732476045 Force two-norm initial, final = 0.776476 3.36126e-06 Force max component initial, final = 0.730325 1.92523e-06 Final line search alpha, max atom move = 1 1.92523e-06 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41768 | 0.41768 | 0.41768 | 0.0 | 83.74 Neigh | 0.024285 | 0.024285 | 0.024285 | 0.0 | 4.87 Comm | 0.01471 | 0.01471 | 0.01471 | 0.0 | 2.95 Output | 7.9393e-05 | 7.9393e-05 | 7.9393e-05 | 0.0 | 0.02 Modify | 0.00043941 | 0.00043941 | 0.00043941 | 0.0 | 0.09 Other | | 0.04159 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 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 : 1546652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546652 -409.6758 -409.6758 185.31618 -142.92241 3.1543914 695.71656 -409.6758 0 1546700 -409.67779 -409.67779 16.256725 73.051297 21.887357 -46.168478 -409.67779 0 1546800 -409.67787 -409.67787 0.18825643 -0.84964969 -0.25457121 1.6689902 -409.67787 0 1546900 -409.67787 -409.67787 0.011277432 -0.039269693 -0.34815686 0.42125885 -409.67787 0 1547000 -409.67787 -409.67787 -0.012608782 -0.0070418006 -0.015363648 -0.015420899 -409.67787 0 1547100 -409.67787 -409.67787 -1.7227434e-07 -1.1793856e-06 -3.6529528e-08 6.9909217e-07 -409.67787 0 1547200 -409.67787 -409.67787 4.2270126e-09 3.9969427e-09 5.0110787e-09 3.6730165e-09 -409.67787 0 1547260 -409.67787 -409.67787 -1.4857126e-09 -9.0190022e-10 -1.5225028e-09 -2.0327348e-09 -409.67787 0 Loop time of 0.609912 on 1 procs for 608 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.675804141 -409.677870729 -409.677870729 Force two-norm initial, final = 0.634688 3.17782e-12 Force max component initial, final = 0.596457 1.74258e-12 Final line search alpha, max atom move = 1 1.74258e-12 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50679 | 0.50679 | 0.50679 | 0.0 | 83.09 Neigh | 0.033175 | 0.033175 | 0.033175 | 0.0 | 5.44 Comm | 0.018142 | 0.018142 | 0.018142 | 0.0 | 2.97 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00056505 | 0.00056505 | 0.00056505 | 0.0 | 0.09 Other | | 0.05115 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19546 ave 19546 max 19546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19546 Ave neighs/atom = 168.5 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 : 1547260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547260 -409.63496 -409.63496 99.763462 -140.50561 -63.132733 502.92873 -409.63496 0 1547300 -409.636 -409.636 -34.811997 -76.155873 27.321222 -55.601339 -409.636 0 1547400 -409.63605 -409.63605 -2.21535 0.15107666 -3.417301 -3.3798258 -409.63605 0 1547500 -409.63605 -409.63605 1.3375808 1.5605562 1.1090934 1.3430928 -409.63605 0 1547600 -409.63605 -409.63605 -0.34645753 -0.24184594 -0.28392115 -0.5136055 -409.63605 0 1547700 -409.63605 -409.63605 -0.026943612 0.0016782856 -0.099178841 0.01666972 -409.63605 0 1547800 -409.63605 -409.63605 -0.00016335413 -0.00013828857 -0.00017891708 -0.00017285674 -409.63605 0 1547894 -409.63605 -409.63605 -3.1281801e-07 -6.575315e-08 1.7676716e-07 -1.049468e-06 -409.63605 0 Loop time of 0.588072 on 1 procs for 634 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.634962976 -409.636048496 -409.636048496 Force two-norm initial, final = 0.468969 3.01824e-09 Force max component initial, final = 0.431262 8.99838e-10 Final line search alpha, max atom move = 1 8.99838e-10 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49783 | 0.49783 | 0.49783 | 0.0 | 84.65 Neigh | 0.024676 | 0.024676 | 0.024676 | 0.0 | 4.20 Comm | 0.016932 | 0.016932 | 0.016932 | 0.0 | 2.88 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00053215 | 0.00053215 | 0.00053215 | 0.0 | 0.09 Other | | 0.04799 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19546 ave 19546 max 19546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19546 Ave neighs/atom = 168.5 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 : 1547894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547894 -409.60686 -409.60686 100.32796 -67.298639 1.122256 367.16025 -409.60686 0 1547900 -409.60725 -409.60725 1.397559 50.345546 -1.5513323 -44.601537 -409.60725 0 1548000 -409.60743 -409.60743 4.1520539 0.08561046 6.8550615 5.5154897 -409.60743 0 1548100 -409.60743 -409.60743 0.26314236 0.11487857 0.29554296 0.37900554 -409.60743 0 1548200 -409.60743 -409.60743 -0.058698117 -0.095383648 0.030400028 -0.11111073 -409.60743 0 1548300 -409.60743 -409.60743 -0.00033235065 -0.00014613462 -0.00027389467 -0.00057702265 -409.60743 0 1548400 -409.60743 -409.60743 -6.9612214e-06 8.5011498e-05 -3.8138465e-05 -6.7756697e-05 -409.60743 0 1548500 -409.60743 -409.60743 -2.9331082e-08 6.9285066e-08 8.7199743e-08 -2.4447806e-07 -409.60743 0 1548600 -409.60743 -409.60743 1.4666504e-09 -9.3399674e-10 -2.3591094e-09 7.6930574e-09 -409.60743 0 1548686 -409.60743 -409.60743 -6.2162067e-09 -6.6076853e-09 -1.1671526e-08 -3.6940885e-10 -409.60743 0 Loop time of 0.773692 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 = -409.606855586 -409.607434678 -409.607434678 Force two-norm initial, final = 0.333549 1.27057e-11 Force max component initial, final = 0.31488 1.00106e-11 Final line search alpha, max atom move = 1 1.00106e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65637 | 0.65637 | 0.65637 | 0.0 | 84.84 Neigh | 0.027599 | 0.027599 | 0.027599 | 0.0 | 3.57 Comm | 0.022305 | 0.022305 | 0.022305 | 0.0 | 2.88 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00075841 | 0.00075841 | 0.00075841 | 0.0 | 0.10 Other | | 0.06653 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19554 ave 19554 max 19554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19554 Ave neighs/atom = 168.569 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 : 1548686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548686 -409.59197 -409.59197 90.536689 50.744999 1.7430495 219.12202 -409.59197 0 1548700 -409.59215 -409.59215 7.3482629 -15.148497 23.176406 14.01688 -409.59215 0 1548800 -409.59218 -409.59218 4.0370847 3.2167376 1.9028315 6.9916849 -409.59218 0 1548900 -409.59219 -409.59219 2.9558006 2.7694247 0.17291125 5.925066 -409.59219 0 1549000 -409.59219 -409.59219 2.6147157 2.5486712 1.6128762 3.6825998 -409.59219 0 1549100 -409.59219 -409.59219 0.10094039 0.21573181 -0.47315087 0.56024025 -409.59219 0 1549200 -409.59219 -409.59219 0.011245843 0.3499877 -0.21438367 -0.1018665 -409.59219 0 1549300 -409.59219 -409.59219 -0.16295246 -0.34773047 -0.045315839 -0.095811079 -409.59219 0 1549400 -409.59219 -409.59219 0.043544321 0.13634762 -0.13612112 0.13040646 -409.59219 0 1549500 -409.59219 -409.59219 -4.7814915e-05 -0.00010098815 -2.4954038e-06 -3.9961185e-05 -409.59219 0 1549600 -409.59219 -409.59219 1.3158448e-06 1.6194155e-06 1.5382455e-06 7.8987327e-07 -409.59219 0 1549700 -409.59219 -409.59219 -1.8094935e-08 -8.7627979e-09 -3.0872758e-08 -1.4649249e-08 -409.59219 0 1549708 -409.59219 -409.59219 -1.6542608e-09 -7.5392071e-10 -1.8774991e-09 -2.3313627e-09 -409.59219 0 Loop time of 0.970319 on 1 procs for 1022 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.591974303 -409.592191246 -409.592191246 Force two-norm initial, final = 0.200998 3.25032e-12 Force max component initial, final = 0.187942 1.99965e-12 Final line search alpha, max atom move = 1 1.99965e-12 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84309 | 0.84309 | 0.84309 | 0.0 | 86.89 Neigh | 0.013662 | 0.013662 | 0.013662 | 0.0 | 1.41 Comm | 0.027355 | 0.027355 | 0.027355 | 0.0 | 2.82 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.00094748 | 0.00094748 | 0.00094748 | 0.0 | 0.10 Other | | 0.08508 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 31 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1549708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549708 -409.59071 -409.59071 9.7175513 7.8153298 -2.0101963 23.347521 -409.59071 0 1549800 -409.59072 -409.59072 0.55342479 0.80867484 1.3156559 -0.46405635 -409.59072 0 1549900 -409.59072 -409.59072 0.25688563 0.47305327 -0.10126395 0.39886756 -409.59072 0 1550000 -409.59072 -409.59072 0.27807363 -0.45961286 0.81693442 0.47689933 -409.59072 0 1550100 -409.59072 -409.59072 -0.0034686774 -0.015770088 0.021000594 -0.015636539 -409.59072 0 1550200 -409.59072 -409.59072 0.012599397 0.027672693 0.021094005 -0.010968508 -409.59072 0 1550300 -409.59072 -409.59072 -6.2121829e-06 -1.7279817e-05 -1.8221794e-07 -1.1745136e-06 -409.59072 0 1550400 -409.59072 -409.59072 3.0729152e-07 2.2908128e-07 4.2263575e-07 2.7015752e-07 -409.59072 0 1550500 -409.59072 -409.59072 -2.21732e-08 1.4009325e-08 7.3098897e-08 -1.5362782e-07 -409.59072 0 1550600 -409.59072 -409.59072 -1.1747951e-08 -6.1219543e-09 -1.3149139e-08 -1.5972759e-08 -409.59072 0 1550700 -409.59072 -409.59072 7.4177157e-10 6.9010941e-09 -5.7775244e-09 1.101745e-09 -409.59072 0 1550713 -409.59072 -409.59072 1.5153581e-09 1.6489641e-09 1.6586348e-09 1.2384754e-09 -409.59072 0 Loop time of 0.959572 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 = -409.590705099 -409.590718727 -409.590718727 Force two-norm initial, final = 0.0254907 2.73193e-12 Force max component initial, final = 0.0200271 1.42277e-12 Final line search alpha, max atom move = 1 1.42277e-12 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84417 | 0.84417 | 0.84417 | 0.0 | 87.97 Neigh | 0.0032423 | 0.0032423 | 0.0032423 | 0.0 | 0.34 Comm | 0.025994 | 0.025994 | 0.025994 | 0.0 | 2.71 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00093985 | 0.00093985 | 0.00093985 | 0.0 | 0.10 Other | | 0.08507 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 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 : 1550713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550713 -409.60232 -409.60232 -85.798589 -71.660521 -5.3496898 -180.38556 -409.60232 0 1550800 -409.60247 -409.60247 -0.38601242 -3.3583875 -2.6698647 4.870215 -409.60247 0 1550900 -409.60247 -409.60247 -0.34254204 -0.90801793 -0.31246316 0.19285496 -409.60247 0 1551000 -409.60247 -409.60247 -0.16917565 -0.45530756 0.22858229 -0.28080169 -409.60247 0 1551100 -409.60247 -409.60247 0.0020501361 -0.025319409 0.014488437 0.01698138 -409.60247 0 1551200 -409.60247 -409.60247 8.7206381e-05 0.00034418394 -0.0016421899 0.0015596251 -409.60247 0 1551218 -409.60247 -409.60247 0.0006485098 0.0023037524 0.005741855 -0.006100078 -409.60247 0 Loop time of 0.493054 on 1 procs for 505 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.602315823 -409.602468677 -409.602468677 Force two-norm initial, final = 0.173023 7.53374e-06 Force max component initial, final = 0.154733 5.23248e-06 Final line search alpha, max atom move = 1 5.23248e-06 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42545 | 0.42545 | 0.42545 | 0.0 | 86.29 Neigh | 0.0099289 | 0.0099289 | 0.0099289 | 0.0 | 2.01 Comm | 0.014025 | 0.014025 | 0.014025 | 0.0 | 2.84 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00047946 | 0.00047946 | 0.00047946 | 0.0 | 0.10 Other | | 0.04309 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 20 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 : 1551218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551218 -409.62758 -409.62758 -88.990674 62.005023 -11.378846 -317.5982 -409.62758 0 1551300 -409.62801 -409.62801 -6.9504695 -6.3514301 -10.033814 -4.4661649 -409.62801 0 1551400 -409.62802 -409.62802 -3.7805751 -4.9289981 -2.9994807 -3.4132464 -409.62802 0 1551500 -409.62803 -409.62803 -2.6960381 -2.4668619 -3.3375264 -2.2837259 -409.62803 0 1551600 -409.62803 -409.62803 0.073574129 0.16128692 -0.17055869 0.22999415 -409.62803 0 1551700 -409.62803 -409.62803 0.49932399 0.34809772 0.48822031 0.66165393 -409.62803 0 1551800 -409.62803 -409.62803 -0.00025754647 0.011743657 -0.010958957 -0.001557339 -409.62803 0 1551900 -409.62803 -409.62803 -0.0041983329 -0.0047772906 -0.0049276581 -0.00289005 -409.62803 0 1552000 -409.62803 -409.62803 0.00029769642 0.00045982267 0.00026484902 0.00016841756 -409.62803 0 1552100 -409.62803 -409.62803 -7.6091587e-09 -1.2000654e-07 1.4899741e-07 -5.1818345e-08 -409.62803 0 1552200 -409.62803 -409.62803 -1.6334748e-09 -1.8770967e-09 -6.8675972e-09 3.8442694e-09 -409.62803 0 1552300 -409.62803 -409.62803 -2.3923059e-09 -4.3595555e-09 -4.9079711e-09 2.0906089e-09 -409.62803 0 1552393 -409.62803 -409.62803 9.1889205e-09 9.3355271e-09 1.1054199e-08 7.1770351e-09 -409.62803 0 Loop time of 1.11802 on 1 procs for 1175 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.627576215 -409.628029523 -409.628029523 Force two-norm initial, final = 0.289299 1.39316e-11 Force max component initial, final = 0.272411 9.48061e-12 Final line search alpha, max atom move = 1 9.48061e-12 Iterations, force evaluations = 1175 2350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97372 | 0.97372 | 0.97372 | 0.0 | 87.09 Neigh | 0.013896 | 0.013896 | 0.013896 | 0.0 | 1.24 Comm | 0.031248 | 0.031248 | 0.031248 | 0.0 | 2.79 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.0010788 | 0.0010788 | 0.0010788 | 0.0 | 0.10 Other | | 0.09788 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19538 ave 19538 max 19538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19538 Ave neighs/atom = 168.431 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1552393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552393 -409.66565 -409.66565 -90.589176 124.84517 50.982206 -447.5949 -409.66565 0 1552400 -409.6663 -409.6663 32.486302 53.293446 7.9237793 36.241681 -409.6663 0 1552500 -409.66656 -409.66656 -0.58490024 -0.12798281 0.18223804 -1.8089559 -409.66656 0 1552600 -409.66656 -409.66656 1.5506867 3.1596442 0.54588543 0.94653052 -409.66656 0 1552700 -409.66656 -409.66656 -0.076397511 0.026584858 0.05026627 -0.30604366 -409.66656 0 1552800 -409.66656 -409.66656 -0.056660916 -0.074412234 -0.051394559 -0.044175956 -409.66656 0 1552900 -409.66656 -409.66656 7.7871722e-05 -0.00057498112 0.00067894461 0.00012965168 -409.66656 0 1553000 -409.66656 -409.66656 4.6161153e-07 -3.3577037e-06 6.2369134e-06 -1.4943751e-06 -409.66656 0 1553100 -409.66656 -409.66656 9.3234551e-09 3.156077e-08 5.1071867e-08 -5.4662272e-08 -409.66656 0 1553200 -409.66656 -409.66656 2.3898945e-09 4.3314318e-09 3.343677e-09 -5.0542525e-10 -409.66656 0 1553266 -409.66656 -409.66656 -6.1680461e-09 -3.30546e-09 -8.1567607e-09 -7.0419178e-09 -409.66656 0 Loop time of 0.832237 on 1 procs for 873 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.665651787 -409.666564707 -409.666564707 Force two-norm initial, final = 0.416782 1.03981e-11 Force max component initial, final = 0.383873 6.99464e-12 Final line search alpha, max atom move = 1 6.99464e-12 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71292 | 0.71292 | 0.71292 | 0.0 | 85.66 Neigh | 0.021704 | 0.021704 | 0.021704 | 0.0 | 2.61 Comm | 0.023865 | 0.023865 | 0.023865 | 0.0 | 2.87 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00086141 | 0.00086141 | 0.00086141 | 0.0 | 0.10 Other | | 0.07273 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1553266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553266 -409.71635 -409.71635 -162.62797 131.28186 -3.1225597 -616.0432 -409.71635 0 1553300 -409.718 -409.718 16.902675 90.186113 -24.090769 -15.387319 -409.718 0 1553400 -409.7181 -409.7181 -0.2202351 0.89111778 -0.79857386 -0.75324921 -409.7181 0 1553500 -409.7181 -409.7181 -0.062876339 -0.75352552 -0.21924175 0.78413826 -409.7181 0 1553600 -409.7181 -409.7181 0.26495482 0.66545326 0.18246372 -0.053052501 -409.7181 0 1553700 -409.7181 -409.7181 -0.030168726 -0.041814539 -0.023795125 -0.024896514 -409.7181 0 1553800 -409.7181 -409.7181 0.00016463438 0.00017751802 0.00016643142 0.00014995371 -409.7181 0 1553900 -409.7181 -409.7181 -9.030345e-06 -9.0009575e-06 -1.0989852e-05 -7.1002254e-06 -409.7181 0 1554000 -409.7181 -409.7181 5.3289996e-08 -6.4639469e-07 3.5299912e-07 4.5326556e-07 -409.7181 0 1554022 -409.7181 -409.7181 -5.7090685e-07 -1.6386696e-07 -7.8438647e-07 -7.6446714e-07 -409.7181 0 Loop time of 0.751776 on 1 procs for 756 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.716354433 -409.718103643 -409.718103643 Force two-norm initial, final = 0.562623 9.62125e-10 Force max component initial, final = 0.528277 6.72527e-10 Final line search alpha, max atom move = 1 6.72527e-10 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62735 | 0.62735 | 0.62735 | 0.0 | 83.45 Neigh | 0.036714 | 0.036714 | 0.036714 | 0.0 | 4.88 Comm | 0.022139 | 0.022139 | 0.022139 | 0.0 | 2.94 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00072527 | 0.00072527 | 0.00072527 | 0.0 | 0.10 Other | | 0.06471 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1554022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554022 -409.77887 -409.77887 -206.85365 150.42383 -14.964864 -756.01992 -409.77887 0 1554100 -409.78152 -409.78152 -19.792192 -26.880709 -0.017940755 -32.477927 -409.78152 0 1554200 -409.78155 -409.78155 0.52887967 -1.3017759 2.2703006 0.61811434 -409.78155 0 1554300 -409.78155 -409.78155 -0.27061774 0.098692725 0.20290219 -1.1134481 -409.78155 0 1554400 -409.78155 -409.78155 -0.059719396 -0.10668342 -0.030877681 -0.041597087 -409.78155 0 1554500 -409.78155 -409.78155 -6.1473179e-07 -7.3545629e-05 4.3755041e-05 2.7946393e-05 -409.78155 0 1554600 -409.78155 -409.78155 1.5262736e-07 1.0436331e-07 2.4111191e-07 1.1240686e-07 -409.78155 0 1554700 -409.78155 -409.78155 -8.8942912e-09 2.3483042e-08 -1.8770291e-08 -3.1395625e-08 -409.78155 0 1554720 -409.78155 -409.78155 6.0550287e-10 6.6214795e-09 6.188692e-10 -5.4238401e-09 -409.78155 0 Loop time of 0.68017 on 1 procs for 698 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.77887356 -409.781549451 -409.781549451 Force two-norm initial, final = 0.68896 1.18424e-11 Force max component initial, final = 0.648191 5.675e-12 Final line search alpha, max atom move = 1 5.675e-12 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57902 | 0.57902 | 0.57902 | 0.0 | 85.13 Neigh | 0.021887 | 0.021887 | 0.021887 | 0.0 | 3.22 Comm | 0.019819 | 0.019819 | 0.019819 | 0.0 | 2.91 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 0.10 Other | | 0.05868 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1554720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554720 -409.85234 -409.85234 -237.21953 167.99484 -5.9721743 -873.68125 -409.85234 0 1554800 -409.8559 -409.8559 75.998379 54.869323 49.57607 123.54974 -409.8559 0 1554900 -409.85597 -409.85597 0.59966333 0.89408354 -3.3695645 4.2744709 -409.85597 0 1555000 -409.85597 -409.85597 -0.29613108 0.34179723 -1.039939 -0.1902515 -409.85597 0 1555100 -409.85597 -409.85597 -0.0019203814 -0.0038797023 0.0074149858 -0.0092964276 -409.85597 0 1555171 -409.85597 -409.85597 0.0015509276 0.0017943187 0.0012849826 0.0015734815 -409.85597 0 Loop time of 0.469666 on 1 procs for 451 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.852344184 -409.855969771 -409.855969771 Force two-norm initial, final = 0.795481 2.67158e-06 Force max component initial, final = 0.748897 1.53737e-06 Final line search alpha, max atom move = 1 1.53737e-06 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37365 | 0.37365 | 0.37365 | 0.0 | 79.56 Neigh | 0.042041 | 0.042041 | 0.042041 | 0.0 | 8.95 Comm | 0.015058 | 0.015058 | 0.015058 | 0.0 | 3.21 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.01 Modify | 0.00052905 | 0.00052905 | 0.00052905 | 0.0 | 0.11 Other | | 0.03831 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 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 : 1555171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555171 -409.93649 -409.93649 -358.38176 105.85521 -74.20717 -1106.7933 -409.93649 0 1555200 -409.94154 -409.94154 91.234922 28.463266 153.2765 91.965003 -409.94154 0 1555300 -409.942 -409.942 2.6799695 2.3442272 3.3481833 2.3474979 -409.942 0 1555400 -409.94201 -409.94201 -0.012718101 0.24552149 0.070931988 -0.35460778 -409.94201 0 1555500 -409.94201 -409.94201 -0.19724463 -0.15400973 -0.083920834 -0.35380333 -409.94201 0 1555600 -409.94201 -409.94201 -0.0090118033 -0.0073947289 -0.0081650438 -0.011475637 -409.94201 0 1555700 -409.94201 -409.94201 -0.00088960051 0.0004921084 -0.0025749187 -0.00058599122 -409.94201 0 1555719 -409.94201 -409.94201 -0.00017218225 -2.1941244e-05 5.4192421e-05 -0.00054879794 -409.94201 0 Loop time of 0.542305 on 1 procs for 548 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.936490313 -409.942012477 -409.942012477 Force two-norm initial, final = 0.992536 4.92922e-07 Force max component initial, final = 0.94846 4.70345e-07 Final line search alpha, max atom move = 1 4.70345e-07 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44327 | 0.44327 | 0.44327 | 0.0 | 81.74 Neigh | 0.035935 | 0.035935 | 0.035935 | 0.0 | 6.63 Comm | 0.016886 | 0.016886 | 0.016886 | 0.0 | 3.11 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.00052428 | 0.00052428 | 0.00052428 | 0.0 | 0.10 Other | | 0.04558 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 78 Dangerous builds = 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 : 1555719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555719 -410.0327 -410.0327 -349.11942 109.39951 -1.908033 -1154.8497 -410.0327 0 1555800 -410.03876 -410.03876 -21.917393 -52.583127 -9.5890888 -3.5799616 -410.03876 0 1555900 -410.03881 -410.03881 -0.81436435 -0.27666355 -2.0014999 -0.16492958 -410.03881 0 1556000 -410.03881 -410.03881 0.22761615 -0.40877347 -0.099302063 1.190924 -410.03881 0 1556100 -410.03881 -410.03881 -0.0034083747 -0.064264615 -0.017459916 0.071499407 -410.03881 0 1556154 -410.03881 -410.03881 -0.00035325976 -0.00059472035 -0.00079698432 0.0003319254 -410.03881 0 Loop time of 0.421409 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 = -410.032700462 -410.038808454 -410.038808454 Force two-norm initial, final = 1.03475 9.87026e-07 Force max component initial, final = 0.989268 6.82488e-07 Final line search alpha, max atom move = 1 6.82488e-07 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34812 | 0.34812 | 0.34812 | 0.0 | 82.61 Neigh | 0.025389 | 0.025389 | 0.025389 | 0.0 | 6.02 Comm | 0.012604 | 0.012604 | 0.012604 | 0.0 | 2.99 Output | 5.7459e-05 | 5.7459e-05 | 5.7459e-05 | 0.0 | 0.01 Modify | 0.00042081 | 0.00042081 | 0.00042081 | 0.0 | 0.10 Other | | 0.03482 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 63 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 : 1556154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556154 -410.13421 -410.13421 -307.46186 147.74919 31.785247 -1101.92 -410.13421 0 1556200 -410.14 -410.14 -30.851807 -87.261376 44.546064 -49.840109 -410.14 0 1556300 -410.1402 -410.1402 -1.5291313 -6.1756963 -0.84907563 2.4373779 -410.1402 0 1556400 -410.1402 -410.1402 -1.6823668 -0.96602845 -1.2912951 -2.7897767 -410.1402 0 1556500 -410.1402 -410.1402 -0.27417877 -1.400756 0.042247166 0.53597248 -410.1402 0 1556600 -410.1402 -410.1402 -0.00044988713 0.0069695593 0.00095526283 -0.0092744835 -410.1402 0 1556700 -410.1402 -410.1402 0.0012019081 -0.0027324724 0.0089922179 -0.0026540211 -410.1402 0 1556800 -410.1402 -410.1402 0.00017806607 0.00019622633 0.00019032764 0.00014764424 -410.1402 0 1556822 -410.1402 -410.1402 0.00027437142 0.00059761995 0.00027508322 -4.9588919e-05 -410.1402 0 Loop time of 0.658754 on 1 procs for 668 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.134213112 -410.140200032 -410.140200032 Force two-norm initial, final = 0.996119 5.66791e-07 Force max component initial, final = 0.9436 5.11482e-07 Final line search alpha, max atom move = 1 5.11482e-07 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.552 | 0.552 | 0.552 | 0.0 | 83.79 Neigh | 0.03007 | 0.03007 | 0.03007 | 0.0 | 4.56 Comm | 0.019539 | 0.019539 | 0.019539 | 0.0 | 2.97 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00061798 | 0.00061798 | 0.00061798 | 0.0 | 0.09 Other | | 0.05641 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1556822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556822 -410.23515 -410.23515 -267.49089 135.33268 62.778976 -1000.5843 -410.23515 0 1556900 -410.24079 -410.24079 2.8501159 -43.099247 45.498954 6.1506414 -410.24079 0 1557000 -410.24085 -410.24085 0.090504421 -1.6087482 1.2884286 0.59183279 -410.24085 0 1557100 -410.24085 -410.24085 0.11884882 0.038585989 0.19232375 0.12563672 -410.24085 0 1557200 -410.24085 -410.24085 0.84315659 1.0724171 0.88153045 0.57552227 -410.24085 0 1557300 -410.24085 -410.24085 0.00060834692 -0.004837656 0.0093430192 -0.0026803224 -410.24085 0 1557400 -410.24085 -410.24085 0.00010959624 0.00065298662 0.00053283985 -0.00085703775 -410.24085 0 1557500 -410.24085 -410.24085 8.180943e-06 2.0677907e-05 2.3611171e-05 -1.9746249e-05 -410.24085 0 1557600 -410.24085 -410.24085 -3.206732e-08 -3.1247178e-08 -3.2674355e-08 -3.2280428e-08 -410.24085 0 1557647 -410.24085 -410.24085 1.2771345e-09 -1.7075713e-09 -8.133792e-10 6.3523541e-09 -410.24085 0 Loop time of 0.809459 on 1 procs for 825 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.235146115 -410.240851675 -410.240851675 Force two-norm initial, final = 0.911313 1.17442e-11 Force max component initial, final = 0.856565 5.43935e-12 Final line search alpha, max atom move = 1 5.43935e-12 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68075 | 0.68075 | 0.68075 | 0.0 | 84.10 Neigh | 0.034306 | 0.034306 | 0.034306 | 0.0 | 4.24 Comm | 0.0238 | 0.0238 | 0.0238 | 0.0 | 2.94 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00076342 | 0.00076342 | 0.00076342 | 0.0 | 0.09 Other | | 0.06969 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1557647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557647 -410.33078 -410.33078 -281.75359 21.565524 60.408809 -927.2351 -410.33078 0 1557700 -410.33554 -410.33554 -32.929303 -25.607707 -24.454705 -48.725497 -410.33554 0 1557800 -410.33564 -410.33564 3.955682 5.5185398 4.0529508 2.2955555 -410.33564 0 1557900 -410.33564 -410.33564 -0.97474418 -1.6947538 -3.6853936 2.4559149 -410.33564 0 1558000 -410.33564 -410.33564 0.34718647 -1.4687715 0.39116077 2.1191702 -410.33564 0 1558100 -410.33564 -410.33564 0.30155398 -0.023408201 0.43979806 0.48827208 -410.33564 0 1558200 -410.33564 -410.33564 0.00048246403 -0.00074574772 0.00063522604 0.0015579138 -410.33564 0 1558300 -410.33564 -410.33564 7.5543446e-07 3.5802999e-06 -7.8582002e-06 6.5442036e-06 -410.33564 0 1558400 -410.33564 -410.33564 4.046376e-07 2.811431e-07 5.2003639e-07 4.1273332e-07 -410.33564 0 1558409 -410.33564 -410.33564 1.378274e-08 -4.4780479e-07 4.7503748e-07 1.411554e-08 -410.33564 0 Loop time of 0.762465 on 1 procs for 762 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.330775944 -410.335638424 -410.335638424 Force two-norm initial, final = 0.840218 6.05965e-10 Force max component initial, final = 0.793551 4.0643e-10 Final line search alpha, max atom move = 1 4.0643e-10 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63922 | 0.63922 | 0.63922 | 0.0 | 83.84 Neigh | 0.033272 | 0.033272 | 0.033272 | 0.0 | 4.36 Comm | 0.022849 | 0.022849 | 0.022849 | 0.0 | 3.00 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 0.10 Other | | 0.06623 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 1558409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558409 -410.41461 -410.41461 -193.08306 12.458268 146.93103 -738.63848 -410.41461 0 1558500 -410.41803 -410.41803 -23.091498 -61.011914 21.148679 -29.411258 -410.41803 0 1558600 -410.41806 -410.41806 0.25228859 0.64434077 -1.1693284 1.2818534 -410.41806 0 1558700 -410.41806 -410.41806 -0.003860026 0.035286657 -0.047573766 0.00070703056 -410.41806 0 1558800 -410.41806 -410.41806 0.086009458 -0.064952888 0.15161607 0.1713652 -410.41806 0 1558900 -410.41806 -410.41806 6.2554469e-05 -4.121468e-06 0.00019982998 -8.0451059e-06 -410.41806 0 1559000 -410.41806 -410.41806 2.8658217e-05 5.5148076e-05 9.2529909e-06 2.1573585e-05 -410.41806 0 1559100 -410.41806 -410.41806 2.7829151e-07 -6.2985734e-07 8.4405955e-07 6.2067232e-07 -410.41806 0 1559200 -410.41806 -410.41806 -4.8503077e-09 -1.281034e-08 1.8533943e-09 -3.593977e-09 -410.41806 0 1559249 -410.41806 -410.41806 5.6696429e-10 2.3044336e-10 8.8386404e-10 5.8658548e-10 -410.41806 0 Loop time of 0.850757 on 1 procs for 840 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.414614181 -410.418064642 -410.418064642 Force two-norm initial, final = 0.682517 1.49255e-12 Force max component initial, final = 0.631983 7.56002e-13 Final line search alpha, max atom move = 1 7.56002e-13 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70095 | 0.70095 | 0.70095 | 0.0 | 82.39 Neigh | 0.050231 | 0.050231 | 0.050231 | 0.0 | 5.90 Comm | 0.026267 | 0.026267 | 0.026267 | 0.0 | 3.09 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.0008285 | 0.0008285 | 0.0008285 | 0.0 | 0.10 Other | | 0.07234 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 100 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1559249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559249 -410.47926 -410.47926 -138.46196 -74.363275 200.44604 -541.46866 -410.47926 0 1559300 -410.48103 -410.48103 -47.610295 -71.891557 -37.898859 -33.040469 -410.48103 0 1559400 -410.48108 -410.48108 -2.2301507 -0.77321053 -0.23026515 -5.6869765 -410.48108 0 1559500 -410.48109 -410.48109 0.50665227 1.7710145 -0.50525136 0.2541937 -410.48109 0 1559600 -410.48109 -410.48109 -0.33615518 -0.70626302 -0.47330272 0.17110021 -410.48109 0 1559700 -410.48109 -410.48109 -0.064905685 0.010461937 -0.17882068 -0.026358312 -410.48109 0 1559797 -410.48109 -410.48109 0.02320929 0.046450886 0.014298996 0.0088779877 -410.48109 0 Loop time of 0.598129 on 1 procs for 548 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.479257255 -410.481089394 -410.481089394 Force two-norm initial, final = 0.52613 4.26496e-05 Force max component initial, final = 0.46319 3.97304e-05 Final line search alpha, max atom move = 1 3.97304e-05 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48694 | 0.48694 | 0.48694 | 0.0 | 81.41 Neigh | 0.040253 | 0.040253 | 0.040253 | 0.0 | 6.73 Comm | 0.018452 | 0.018452 | 0.018452 | 0.0 | 3.08 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.0005641 | 0.0005641 | 0.0005641 | 0.0 | 0.09 Other | | 0.05184 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 1559797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559797 -410.51921 -410.51921 -114.58318 -198.09872 245.16377 -390.81458 -410.51921 0 1559800 -410.51933 -410.51933 37.984228 275.00315 -168.39148 7.3410154 -410.51933 0 1559900 -410.52005 -410.52005 -1.6986854 -0.3359742 -3.6926722 -1.0674097 -410.52005 0 1560000 -410.52005 -410.52005 -1.0672122 -2.2650036 -0.78957456 -0.14705838 -410.52005 0 1560100 -410.52005 -410.52005 0.0047635352 -0.25386934 0.13858042 0.12957953 -410.52005 0 1560200 -410.52005 -410.52005 0.20990248 0.11588338 0.31281 0.20101406 -410.52005 0 1560300 -410.52005 -410.52005 -0.0016850188 0.081602005 -0.034879137 -0.051777925 -410.52005 0 1560400 -410.52005 -410.52005 0.036869899 0.010118972 0.062771459 0.037719265 -410.52005 0 1560500 -410.52005 -410.52005 -0.0017138863 -0.025173752 -2.8261251e-05 0.020060354 -410.52005 0 1560600 -410.52005 -410.52005 -3.6707941e-06 -0.00011251575 0.0001008558 6.4756775e-07 -410.52005 0 1560700 -410.52005 -410.52005 -2.4686807e-08 -2.6995526e-08 -1.6808998e-08 -3.0255896e-08 -410.52005 0 1560800 -410.52005 -410.52005 2.7279458e-09 -5.8460766e-09 1.7346857e-08 -3.3169428e-09 -410.52005 0 1560844 -410.52005 -410.52005 3.8983479e-09 8.4056269e-09 6.237319e-09 -2.9479023e-09 -410.52005 0 Loop time of 0.982325 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 = -410.519206782 -410.520050481 -410.520050481 Force two-norm initial, final = 0.443234 9.58082e-12 Force max component initial, final = 0.334277 7.18975e-12 Final line search alpha, max atom move = 1 7.18975e-12 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8496 | 0.8496 | 0.8496 | 0.0 | 86.49 Neigh | 0.017017 | 0.017017 | 0.017017 | 0.0 | 1.73 Comm | 0.027893 | 0.027893 | 0.027893 | 0.0 | 2.84 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00096917 | 0.00096917 | 0.00096917 | 0.0 | 0.10 Other | | 0.08666 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 1560844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560844 -410.53341 -410.53341 -44.099386 -276.59943 281.02195 -136.72068 -410.53341 0 1560900 -410.53359 -410.53359 0.0023389051 6.3970437 -4.9421688 -1.4478581 -410.53359 0 1561000 -410.53359 -410.53359 -0.50875965 0.34866453 -1.1188308 -0.75611268 -410.53359 0 1561100 -410.53359 -410.53359 0.17669121 0.49037082 0.2875471 -0.24784429 -410.53359 0 1561200 -410.53359 -410.53359 0.054833274 -2.0072252 1.1003877 1.0713373 -410.53359 0 1561300 -410.53359 -410.53359 0.13348392 0.11611167 0.15078693 0.13355316 -410.53359 0 1561337 -410.53359 -410.53359 0.00085280954 0.011364335 -0.0022008681 -0.0066050382 -410.53359 0 Loop time of 0.465624 on 1 procs for 493 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.533411212 -410.533591175 -410.533591175 Force two-norm initial, final = 0.359525 1.34995e-05 Force max component initial, final = 0.240346 9.72117e-06 Final line search alpha, max atom move = 1 9.72117e-06 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40167 | 0.40167 | 0.40167 | 0.0 | 86.27 Neigh | 0.0091174 | 0.0091174 | 0.0091174 | 0.0 | 1.96 Comm | 0.013389 | 0.013389 | 0.013389 | 0.0 | 2.88 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00044942 | 0.00044942 | 0.00044942 | 0.0 | 0.10 Other | | 0.04092 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 1561337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561337 -410.524 -410.524 28.972092 -332.68915 312.63296 106.97246 -410.524 0 1561400 -410.52415 -410.52415 -1.3794045 6.0540028 -1.9677599 -8.2244563 -410.52415 0 1561500 -410.52415 -410.52415 -0.32504764 -0.12236347 -0.6775872 -0.17519226 -410.52415 0 1561600 -410.52415 -410.52415 -0.039939294 -0.26613994 0.76730071 -0.62097865 -410.52415 0 1561700 -410.52415 -410.52415 -0.0050997948 0.093611761 -0.23986348 0.13095233 -410.52415 0 1561800 -410.52415 -410.52415 -0.00082489725 0.021754251 -0.013642073 -0.010586869 -410.52415 0 1561900 -410.52415 -410.52415 -6.9356855e-05 -9.9911737e-05 -6.2469595e-05 -4.5689233e-05 -410.52415 0 1562000 -410.52415 -410.52415 -3.0738532e-07 -7.181536e-07 -1.9666379e-06 1.7626355e-06 -410.52415 0 1562100 -410.52415 -410.52415 2.4045815e-07 3.8435496e-07 1.4207925e-07 1.9494025e-07 -410.52415 0 1562200 -410.52415 -410.52415 7.2423498e-09 -7.1702472e-09 7.0033072e-09 2.1893989e-08 -410.52415 0 1562300 -410.52415 -410.52415 9.9855368e-09 1.0814373e-08 1.8435811e-08 7.0642627e-10 -410.52415 0 1562367 -410.52415 -410.52415 -8.8950305e-10 -1.2411763e-09 -1.2678915e-09 -1.5944128e-10 -410.52415 0 Loop time of 0.940418 on 1 procs for 1030 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.524001603 -410.524154358 -410.524154358 Force two-norm initial, final = 0.402473 2.23298e-12 Force max component initial, final = 0.284525 1.08408e-12 Final line search alpha, max atom move = 1 1.08408e-12 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8243 | 0.8243 | 0.8243 | 0.0 | 87.65 Neigh | 0.0071845 | 0.0071845 | 0.0071845 | 0.0 | 0.76 Comm | 0.026096 | 0.026096 | 0.026096 | 0.0 | 2.77 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00088048 | 0.00088048 | 0.00088048 | 0.0 | 0.09 Other | | 0.0818 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 16 Dangerous builds = 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 : 1562367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562367 -410.49629 -410.49629 84.331474 -362.25121 319.41283 295.8328 -410.49629 0 1562400 -410.49679 -410.49679 -13.675121 -60.971799 22.574933 -2.6284983 -410.49679 0 1562500 -410.49681 -410.49681 -1.4452886 -0.93971333 -1.8501692 -1.5459834 -410.49681 0 1562600 -410.49681 -410.49681 -0.21227863 0.31261539 -0.21353563 -0.73591566 -410.49681 0 1562700 -410.49681 -410.49681 -0.15563812 -0.08099592 -0.27848748 -0.10743097 -410.49681 0 1562800 -410.49681 -410.49681 0.0042631373 0.010659369 -0.009345151 0.011475193 -410.49681 0 1562821 -410.49681 -410.49681 -0.0024244969 -0.0017770119 -0.0031813948 -0.0023150839 -410.49681 0 Loop time of 0.446742 on 1 procs for 454 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.496293229 -410.496812343 -410.496812343 Force two-norm initial, final = 0.491389 3.81439e-06 Force max component initial, final = 0.309814 2.72039e-06 Final line search alpha, max atom move = 1 2.72039e-06 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38085 | 0.38085 | 0.38085 | 0.0 | 85.25 Neigh | 0.013406 | 0.013406 | 0.013406 | 0.0 | 3.00 Comm | 0.012894 | 0.012894 | 0.012894 | 0.0 | 2.89 Output | 0.00032043 | 0.00032043 | 0.00032043 | 0.0 | 0.07 Modify | 0.00041962 | 0.00041962 | 0.00041962 | 0.0 | 0.09 Other | | 0.03885 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 1562821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562821 -410.53075 -410.53075 -102.32786 -12.370534 57.764575 -352.37761 -410.53075 0 1562900 -410.53139 -410.53139 -2.9948086 -7.6443269 1.0010877 -2.3411867 -410.53139 0 1563000 -410.5314 -410.5314 -1.4525831 -0.98012525 -2.769144 -0.60848018 -410.5314 0 1563100 -410.5314 -410.5314 -1.6934167 -0.68496383 -1.1883955 -3.2068907 -410.5314 0 1563200 -410.5314 -410.5314 0.46030178 0.4197018 0.44910999 0.51209354 -410.5314 0 1563300 -410.5314 -410.5314 -0.00019032789 0.00080648892 -0.00040234625 -0.00097512633 -410.5314 0 1563400 -410.5314 -410.5314 -2.3888267e-06 -1.2221328e-05 -1.2069859e-06 6.2618337e-06 -410.5314 0 1563500 -410.5314 -410.5314 -6.1988936e-09 -1.0665179e-10 2.6807055e-08 -4.5297084e-08 -410.5314 0 1563596 -410.5314 -410.5314 -6.1734923e-09 -1.4103494e-08 2.3146562e-09 -6.7316387e-09 -410.5314 0 Loop time of 0.706645 on 1 procs for 775 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.530751263 -410.531402265 -410.531402265 Force two-norm initial, final = 0.320955 1.35689e-11 Force max component initial, final = 0.301388 1.20616e-11 Final line search alpha, max atom move = 1 1.20616e-11 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59951 | 0.59951 | 0.59951 | 0.0 | 84.84 Neigh | 0.027352 | 0.027352 | 0.027352 | 0.0 | 3.87 Comm | 0.020382 | 0.020382 | 0.020382 | 0.0 | 2.88 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00076127 | 0.00076127 | 0.00076127 | 0.0 | 0.11 Other | | 0.05852 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 62 Dangerous builds = 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 : 1563596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563596 -410.49616 -410.49616 106.938 -377.16623 330.86648 367.11375 -410.49616 0 1563600 -410.49636 -410.49636 -326.60944 -457.54382 -397.30504 -124.97947 -410.49636 0 1563700 -410.4969 -410.4969 -1.5738775 -0.91674406 2.085932 -5.8908206 -410.4969 0 1563800 -410.4969 -410.4969 -0.36000076 0.80982049 -0.33776471 -1.5520581 -410.4969 0 1563900 -410.4969 -410.4969 -0.76173587 -0.48902019 -0.71179594 -1.0843915 -410.4969 0 1564000 -410.4969 -410.4969 0.00093154335 0.0025054583 -0.00081596857 0.0011051404 -410.4969 0 1564100 -410.4969 -410.4969 -2.1475034e-05 -4.4645115e-05 -1.4199967e-05 -5.5800215e-06 -410.4969 0 1564200 -410.4969 -410.4969 1.0825006e-06 1.2644714e-06 1.3209418e-06 6.6208877e-07 -410.4969 0 1564300 -410.4969 -410.4969 7.7247721e-09 1.1236121e-08 1.2624201e-07 -1.1430382e-07 -410.4969 0 1564376 -410.4969 -410.4969 2.2792719e-08 2.0725568e-08 2.607119e-08 2.1581398e-08 -410.4969 0 Loop time of 0.711726 on 1 procs for 780 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.496156083 -410.496900962 -410.496900962 Force two-norm initial, final = 0.541395 3.39867e-11 Force max component initial, final = 0.322564 2.22935e-11 Final line search alpha, max atom move = 1 2.22935e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62035 | 0.62035 | 0.62035 | 0.0 | 87.16 Neigh | 0.0099256 | 0.0099256 | 0.0099256 | 0.0 | 1.39 Comm | 0.019773 | 0.019773 | 0.019773 | 0.0 | 2.78 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00067496 | 0.00067496 | 0.00067496 | 0.0 | 0.09 Other | | 0.06088 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19530 ave 19530 max 19530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19530 Ave neighs/atom = 168.362 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 : 1564376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564376 -410.45513 -410.45513 114.94291 -355.33319 294.7286 405.43333 -410.45513 0 1564400 -410.456 -410.456 17.151091 18.058024 17.365174 16.030076 -410.456 0 1564500 -410.45608 -410.45608 4.3227428 3.4286591 2.9711872 6.5683821 -410.45608 0 1564600 -410.45608 -410.45608 -2.1754422 -0.52678172 -3.0909038 -2.9086411 -410.45608 0 1564700 -410.45608 -410.45608 0.74909491 1.041823 0.39006282 0.81539889 -410.45608 0 1564800 -410.45608 -410.45608 0.082832924 0.91701169 -0.28721879 -0.38129413 -410.45608 0 1564900 -410.45608 -410.45608 0.00047330538 0.0004563824 0.00032155622 0.00064197751 -410.45608 0 1565000 -410.45608 -410.45608 -2.9015698e-06 -1.9508542e-05 4.4815516e-06 6.322281e-06 -410.45608 0 1565100 -410.45608 -410.45608 1.5426882e-06 -2.7640801e-07 -5.1850146e-07 5.4229739e-06 -410.45608 0 1565154 -410.45608 -410.45608 3.7400043e-08 1.193027e-08 2.4072427e-08 7.6197433e-08 -410.45608 0 Loop time of 0.708849 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 = -410.455129338 -410.456077949 -410.456077949 Force two-norm initial, final = 0.538519 9.96275e-11 Force max component initial, final = 0.346766 6.51639e-11 Final line search alpha, max atom move = 1 6.51639e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61205 | 0.61205 | 0.61205 | 0.0 | 86.34 Neigh | 0.016302 | 0.016302 | 0.016302 | 0.0 | 2.30 Comm | 0.019847 | 0.019847 | 0.019847 | 0.0 | 2.80 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00070906 | 0.00070906 | 0.00070906 | 0.0 | 0.10 Other | | 0.05979 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1565154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565154 -410.41379 -410.41379 89.870602 -311.59361 233.56787 347.63755 -410.41379 0 1565200 -410.41462 -410.41462 -1.8650772 0.33222799 -3.9138069 -2.0136528 -410.41462 0 1565300 -410.41465 -410.41465 -0.19984353 2.1701964 -1.315511 -1.454216 -410.41465 0 1565400 -410.41465 -410.41465 2.1434555 2.8049228 2.0910831 1.5343606 -410.41465 0 1565500 -410.41465 -410.41465 -0.76797171 -0.58303922 -0.42158852 -1.2992874 -410.41465 0 1565600 -410.41465 -410.41465 -0.0022140728 0.013496226 -0.0073508356 -0.012787609 -410.41465 0 1565700 -410.41465 -410.41465 -1.5486044e-06 -2.8088824e-05 -8.2467856e-06 3.1689797e-05 -410.41465 0 1565800 -410.41465 -410.41465 2.0528887e-08 -1.3632248e-07 3.4938596e-09 1.9441528e-07 -410.41465 0 1565873 -410.41465 -410.41465 2.3777206e-09 8.5949918e-11 7.7270771e-10 6.2745042e-09 -410.41465 0 Loop time of 0.635401 on 1 procs for 719 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 = -410.413792763 -410.41464835 -410.41464835 Force two-norm initial, final = 0.461112 5.72841e-12 Force max component initial, final = 0.297362 5.36652e-12 Final line search alpha, max atom move = 1 5.36652e-12 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54718 | 0.54718 | 0.54718 | 0.0 | 86.12 Neigh | 0.017344 | 0.017344 | 0.017344 | 0.0 | 2.73 Comm | 0.017946 | 0.017946 | 0.017946 | 0.0 | 2.82 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00060487 | 0.00060487 | 0.00060487 | 0.0 | 0.10 Other | | 0.05222 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 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 : 1565873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565873 -410.37658 -410.37658 71.565322 -251.66165 177.8781 288.47952 -410.37658 0 1565900 -410.37716 -410.37716 30.657038 -3.684447 7.9511075 87.704454 -410.37716 0 1566000 -410.37719 -410.37719 6.7399525 7.8915926 6.8296137 5.498651 -410.37719 0 1566100 -410.37719 -410.37719 0.2715154 1.1700577 0.67192079 -1.0274323 -410.37719 0 1566200 -410.37719 -410.37719 0.036825846 -0.044625972 -0.1375035 0.29260701 -410.37719 0 1566284 -410.37719 -410.37719 0.0082761342 0.014688597 0.0045452738 0.0055945318 -410.37719 0 Loop time of 0.394107 on 1 procs for 411 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 = -410.376580733 -410.37719349 -410.37719349 Force two-norm initial, final = 0.374939 2.09205e-05 Force max component initial, final = 0.246781 1.25686e-05 Final line search alpha, max atom move = 1 1.25686e-05 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33671 | 0.33671 | 0.33671 | 0.0 | 85.43 Neigh | 0.012601 | 0.012601 | 0.012601 | 0.0 | 3.20 Comm | 0.011149 | 0.011149 | 0.011149 | 0.0 | 2.83 Output | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.02 Modify | 0.00038648 | 0.00038648 | 0.00038648 | 0.0 | 0.10 Other | | 0.0332 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19507 ave 19507 max 19507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19507 Ave neighs/atom = 168.164 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 : 1566284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566284 -410.3471 -410.3471 89.457508 -116.23023 138.42273 246.18002 -410.3471 0 1566300 -410.34748 -410.34748 20.353941 93.486158 -21.580539 -10.843795 -410.34748 0 1566400 -410.34752 -410.34752 -0.3819293 2.0278611 -0.40383538 -2.7698136 -410.34752 0 1566500 -410.34752 -410.34752 -0.075941304 0.055420866 -0.28275169 -0.00049309387 -410.34752 0 1566600 -410.34752 -410.34752 -0.02684401 -0.086309462 0.032687082 -0.02690965 -410.34752 0 1566700 -410.34752 -410.34752 0.00032966425 0.00023353031 0.00038759232 0.00036787011 -410.34752 0 1566800 -410.34752 -410.34752 3.3737433e-08 9.8268475e-08 -2.9027618e-07 2.9322e-07 -410.34752 0 1566900 -410.34752 -410.34752 -6.9923114e-10 -1.2704507e-09 1.4939252e-10 -9.7663519e-10 -410.34752 0 1566977 -410.34752 -410.34752 -1.980146e-09 -3.2873065e-09 -2.8457732e-09 1.9264178e-10 -410.34752 0 Loop time of 0.624339 on 1 procs for 693 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.34709814 -410.347520351 -410.347520351 Force two-norm initial, final = 0.274462 3.85248e-12 Force max component initial, final = 0.21061 2.81282e-12 Final line search alpha, max atom move = 1 2.81282e-12 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54357 | 0.54357 | 0.54357 | 0.0 | 87.06 Neigh | 0.010306 | 0.010306 | 0.010306 | 0.0 | 1.65 Comm | 0.017165 | 0.017165 | 0.017165 | 0.0 | 2.75 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.02 Modify | 0.00059843 | 0.00059843 | 0.00059843 | 0.0 | 0.10 Other | | 0.05259 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 26 Dangerous builds = 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 : 1566977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566977 -410.32823 -410.32823 84.096477 -48.495728 97.116927 203.66823 -410.32823 0 1567000 -410.32842 -410.32842 -8.3809459 -0.98482148 -3.4169529 -20.741063 -410.32842 0 1567100 -410.32844 -410.32844 5.4718167 3.9648674 0.24429734 12.206285 -410.32844 0 1567200 -410.32844 -410.32844 0.21541828 -0.56106772 0.59548958 0.61183299 -410.32844 0 1567300 -410.32844 -410.32844 0.21059238 0.23808664 0.24978412 0.14390639 -410.32844 0 1567400 -410.32844 -410.32844 -7.5352054e-06 -0.0005504507 -0.00094124149 0.0014690866 -410.32844 0 1567500 -410.32844 -410.32844 4.7292672e-09 2.9857086e-06 -1.8405262e-06 -1.1309946e-06 -410.32844 0 1567600 -410.32844 -410.32844 -2.8103326e-08 -1.3017098e-07 2.5397663e-09 4.3321236e-08 -410.32844 0 1567629 -410.32844 -410.32844 2.3571329e-09 1.995785e-09 1.5341728e-10 4.9221964e-09 -410.32844 0 Loop time of 0.581562 on 1 procs for 652 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.328229781 -410.328440416 -410.328440416 Force two-norm initial, final = 0.205849 6.1268e-12 Force max component initial, final = 0.174255 4.21127e-12 Final line search alpha, max atom move = 1 4.21127e-12 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50091 | 0.50091 | 0.50091 | 0.0 | 86.13 Neigh | 0.015245 | 0.015245 | 0.015245 | 0.0 | 2.62 Comm | 0.016322 | 0.016322 | 0.016322 | 0.0 | 2.81 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.02 Modify | 0.00051975 | 0.00051975 | 0.00051975 | 0.0 | 0.09 Other | | 0.04845 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1567629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567629 -410.32058 -410.32058 48.289657 3.8151088 41.358387 99.695474 -410.32058 0 1567700 -410.32064 -410.32064 -1.250533 -1.0398065 -1.8435118 -0.86828061 -410.32064 0 1567800 -410.32064 -410.32064 -0.75217803 -1.3880904 1.1212319 -1.9896756 -410.32064 0 1567900 -410.32064 -410.32064 -0.59078253 -0.5894975 -0.43523046 -0.74761963 -410.32064 0 1568000 -410.32064 -410.32064 0.72087582 -0.15611711 0.88215782 1.4365868 -410.32064 0 1568100 -410.32064 -410.32064 -0.014588825 -0.013514834 -0.020093464 -0.010158176 -410.32064 0 1568200 -410.32064 -410.32064 -0.0013931035 -0.0014718021 -0.00033266441 -0.002374844 -410.32064 0 1568300 -410.32064 -410.32064 -2.8986202e-05 -3.0057344e-07 -5.883903e-06 -8.0774129e-05 -410.32064 0 1568400 -410.32064 -410.32064 1.6464482e-08 1.5468285e-07 -1.2419589e-07 1.8906488e-08 -410.32064 0 1568411 -410.32064 -410.32064 5.0927653e-07 5.6402023e-07 4.2729703e-07 5.3651233e-07 -410.32064 0 Loop time of 0.696223 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 = -410.320581359 -410.320636483 -410.320636483 Force two-norm initial, final = 0.0967015 7.67413e-10 Force max component initial, final = 0.0853035 4.82619e-10 Final line search alpha, max atom move = 1 4.82619e-10 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61258 | 0.61258 | 0.61258 | 0.0 | 87.99 Neigh | 0.0046363 | 0.0046363 | 0.0046363 | 0.0 | 0.67 Comm | 0.018811 | 0.018811 | 0.018811 | 0.0 | 2.70 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.02 Modify | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 0.09 Other | | 0.05944 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1568411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568411 -410.32341 -410.32341 -25.291195 -9.1438733 -23.221742 -43.507971 -410.32341 0 1568500 -410.32343 -410.32343 1.6571018 3.6586693 0.96996306 0.34267298 -410.32343 0 1568600 -410.32343 -410.32343 0.88696486 -0.6152912 0.74153663 2.5346492 -410.32343 0 1568700 -410.32343 -410.32343 0.92981244 0.7950887 1.9361844 0.058164255 -410.32343 0 1568800 -410.32343 -410.32343 0.10128779 0.10389859 0.11573843 0.084226352 -410.32343 0 1568900 -410.32343 -410.32343 0.0011174376 0.0012877382 0.0011086888 0.0009558857 -410.32343 0 1569000 -410.32343 -410.32343 2.3847998e-07 2.4266182e-07 2.8066069e-07 1.9211742e-07 -410.32343 0 1569100 -410.32343 -410.32343 5.6383364e-09 2.092911e-08 -4.2017105e-08 3.8003004e-08 -410.32343 0 1569106 -410.32343 -410.32343 5.2161433e-10 1.7332804e-09 -4.9869498e-10 3.3025755e-10 -410.32343 0 Loop time of 0.633184 on 1 procs for 695 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.323409185 -410.323431504 -410.323431504 Force two-norm initial, final = 0.0469879 2.56697e-12 Force max component initial, final = 0.0372286 1.4831e-12 Final line search alpha, max atom move = 1 1.4831e-12 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55754 | 0.55754 | 0.55754 | 0.0 | 88.05 Neigh | 0.0030642 | 0.0030642 | 0.0030642 | 0.0 | 0.48 Comm | 0.017207 | 0.017207 | 0.017207 | 0.0 | 2.72 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.10 Other | | 0.05461 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1569106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569106 -410.33741 -410.33741 -66.776872 46.234383 -81.678324 -164.88668 -410.33741 0 1569200 -410.33756 -410.33756 -0.66497261 -1.5602638 0.66266159 -1.0973156 -410.33756 0 1569300 -410.33756 -410.33756 -0.034760575 -0.13112642 -0.032345177 0.05918987 -410.33756 0 1569400 -410.33756 -410.33756 -0.011455701 -0.010016617 0.032776087 -0.057126571 -410.33756 0 1569500 -410.33756 -410.33756 0.0065761355 0.0062260718 0.00729777 0.0062045647 -410.33756 0 1569600 -410.33756 -410.33756 1.0606504e-08 4.6530725e-07 2.9111718e-07 -7.2460492e-07 -410.33756 0 1569700 -410.33756 -410.33756 -1.6324859e-08 -4.5840928e-08 -1.8751276e-08 1.5617628e-08 -410.33756 0 1569800 -410.33756 -410.33756 4.4002154e-09 6.676473e-09 3.7618321e-09 2.7623412e-09 -410.33756 0 1569841 -410.33756 -410.33756 1.2403208e-09 2.7581464e-09 1.7675784e-09 -8.0476238e-10 -410.33756 0 Loop time of 0.708843 on 1 procs for 735 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.337410555 -410.337561157 -410.337561157 Force two-norm initial, final = 0.169604 3.39794e-12 Force max component initial, final = 0.141086 2.3598e-12 Final line search alpha, max atom move = 1 2.3598e-12 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61058 | 0.61058 | 0.61058 | 0.0 | 86.14 Neigh | 0.016829 | 0.016829 | 0.016829 | 0.0 | 2.37 Comm | 0.019833 | 0.019833 | 0.019833 | 0.0 | 2.80 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00065827 | 0.00065827 | 0.00065827 | 0.0 | 0.09 Other | | 0.06082 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 1569841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569841 -410.3617 -410.3617 -120.97546 63.91932 -146.25506 -280.59063 -410.3617 0 1569900 -410.36212 -410.36212 -2.7170684 -0.74957613 -2.9697773 -4.4318519 -410.36212 0 1570000 -410.36213 -410.36213 -0.013433253 0.1574024 -0.33915932 0.14145715 -410.36213 0 1570100 -410.36213 -410.36213 0.059474459 0.084662448 0.011817078 0.08194385 -410.36213 0 1570200 -410.36213 -410.36213 0.00034686501 0.0014115687 -0.00075583502 0.00038486132 -410.36213 0 1570300 -410.36213 -410.36213 -2.7077532e-08 -6.3719684e-09 -3.6401471e-08 -3.8459156e-08 -410.36213 0 1570382 -410.36213 -410.36213 -3.3702542e-10 -2.1979696e-09 1.32648e-09 -1.3958668e-10 -410.36213 0 Loop time of 0.510826 on 1 procs for 541 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.361700855 -410.362130946 -410.362130946 Force two-norm initial, final = 0.288098 2.88755e-12 Force max component initial, final = 0.240076 1.8803e-12 Final line search alpha, max atom move = 1 1.8803e-12 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43538 | 0.43538 | 0.43538 | 0.0 | 85.23 Neigh | 0.017592 | 0.017592 | 0.017592 | 0.0 | 3.44 Comm | 0.014614 | 0.014614 | 0.014614 | 0.0 | 2.86 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00048518 | 0.00048518 | 0.00048518 | 0.0 | 0.09 Other | | 0.04267 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 38 Dangerous builds = 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 : 1570382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570382 -410.39447 -410.39447 -95.933838 230.62314 -186.91204 -331.51261 -410.39447 0 1570400 -410.39503 -410.39503 -105.2458 -124.30043 -124.6587 -66.778267 -410.39503 0 1570500 -410.39509 -410.39509 2.6512634 1.5164374 2.218898 4.2184548 -410.39509 0 1570600 -410.39509 -410.39509 -0.0034486955 -0.34843926 0.54863901 -0.21054584 -410.39509 0 1570700 -410.39509 -410.39509 0.00025690241 -0.00043538794 -0.00037787018 0.0015839654 -410.39509 0 1570800 -410.39509 -410.39509 1.8303023e-08 -1.4100547e-08 1.2319355e-07 -5.4183929e-08 -410.39509 0 1570900 -410.39509 -410.39509 -7.9033573e-09 -5.8815111e-09 -1.0538291e-08 -7.2902698e-09 -410.39509 0 1570975 -410.39509 -410.39509 -2.0811818e-09 -2.4233521e-09 -2.4101915e-09 -1.4100017e-09 -410.39509 0 Loop time of 0.556447 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 = -410.394471128 -410.395091258 -410.395091258 Force two-norm initial, final = 0.392797 3.83276e-12 Force max component initial, final = 0.283618 2.0727e-12 Final line search alpha, max atom move = 1 2.0727e-12 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48187 | 0.48187 | 0.48187 | 0.0 | 86.60 Neigh | 0.011354 | 0.011354 | 0.011354 | 0.0 | 2.04 Comm | 0.015351 | 0.015351 | 0.015351 | 0.0 | 2.76 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00052524 | 0.00052524 | 0.00052524 | 0.0 | 0.09 Other | | 0.04723 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1570975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570975 -410.43167 -410.43167 -111.40941 283.17397 -236.30761 -381.09459 -410.43167 0 1571000 -410.43244 -410.43244 -19.467152 -68.355016 51.437979 -41.484419 -410.43244 0 1571100 -410.4325 -410.4325 0.35424542 -0.35092997 0.24150026 1.1721659 -410.4325 0 1571200 -410.4325 -410.4325 0.27075032 0.52986451 0.30731741 -0.02493095 -410.4325 0 1571300 -410.4325 -410.4325 0.0090449697 0.040978473 0.0057129465 -0.01955651 -410.4325 0 1571400 -410.4325 -410.4325 0.0013199414 0.00095140512 0.0016782479 0.0013301712 -410.4325 0 1571500 -410.4325 -410.4325 2.8444978e-07 5.5901595e-07 -7.2922099e-08 3.6725548e-07 -410.4325 0 1571600 -410.4325 -410.4325 3.6640381e-09 -1.1285107e-08 1.9509666e-09 2.0326255e-08 -410.4325 0 1571636 -410.4325 -410.4325 3.8109966e-09 6.0569137e-09 4.0993601e-09 1.2767159e-09 -410.4325 0 Loop time of 0.632267 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 = -410.431671982 -410.432504542 -410.432504542 Force two-norm initial, final = 0.467145 6.89033e-12 Force max component initial, final = 0.326011 5.17974e-12 Final line search alpha, max atom move = 1 5.17974e-12 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54066 | 0.54066 | 0.54066 | 0.0 | 85.51 Neigh | 0.019722 | 0.019722 | 0.019722 | 0.0 | 3.12 Comm | 0.017964 | 0.017964 | 0.017964 | 0.0 | 2.84 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00060678 | 0.00060678 | 0.00060678 | 0.0 | 0.10 Other | | 0.05321 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 1571636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571636 -410.46931 -410.46931 -132.90562 311.94245 -278.0772 -432.5821 -410.46931 0 1571700 -410.47035 -410.47035 8.5601745 12.394179 10.282577 3.0037685 -410.47035 0 1571800 -410.47038 -410.47038 -0.49891308 -0.95109983 1.0872701 -1.6329095 -410.47038 0 1571900 -410.47038 -410.47038 -1.433995 -1.6833602 -1.6388023 -0.97982256 -410.47038 0 1572000 -410.47038 -410.47038 -0.17128577 0.11626245 -0.096904319 -0.53321545 -410.47038 0 1572100 -410.47038 -410.47038 -0.30357442 -0.0019096121 -0.22263386 -0.68617977 -410.47038 0 1572200 -410.47038 -410.47038 -0.051259863 -0.078108141 0.036358231 -0.11202968 -410.47038 0 1572300 -410.47038 -410.47038 0.034446072 0.010495364 -0.016218491 0.10906134 -410.47038 0 1572395 -410.47038 -410.47038 1.8414398e-05 -0.0011376008 0.0013581306 -0.00016528654 -410.47038 0 Loop time of 0.693353 on 1 procs for 759 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.469308863 -410.470379174 -410.470379174 Force two-norm initial, final = 0.527687 4.50344e-06 Force max component initial, final = 0.370023 1.24432e-06 Final line search alpha, max atom move = 1 1.24432e-06 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59526 | 0.59526 | 0.59526 | 0.0 | 85.85 Neigh | 0.021824 | 0.021824 | 0.021824 | 0.0 | 3.15 Comm | 0.019274 | 0.019274 | 0.019274 | 0.0 | 2.78 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.0006516 | 0.0006516 | 0.0006516 | 0.0 | 0.09 Other | | 0.05623 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1572395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572395 -410.50336 -410.50336 -98.718358 354.97127 -306.79155 -344.33479 -410.50336 0 1572400 -410.5039 -410.5039 137.23016 360.8715 -8.6320944 59.451078 -410.5039 0 1572500 -410.50421 -410.50421 -2.0872546 -4.6109168 11.805046 -13.455893 -410.50421 0 1572600 -410.50422 -410.50422 -0.85564302 -0.28619953 -0.72590944 -1.5548201 -410.50422 0 1572700 -410.50422 -410.50422 -0.36214672 0.41570144 -0.18460056 -1.317541 -410.50422 0 1572800 -410.50422 -410.50422 0.94524377 1.2594211 -0.9881582 2.5644684 -410.50422 0 1572900 -410.50422 -410.50422 -0.028064765 -0.01708702 -0.030249456 -0.03685782 -410.50422 0 1573000 -410.50422 -410.50422 -0.00033734175 -0.00021538923 -0.00044866896 -0.00034796704 -410.50422 0 1573100 -410.50422 -410.50422 7.7782127e-07 -1.4517049e-05 1.6138313e-05 7.1219921e-07 -410.50422 0 1573200 -410.50422 -410.50422 7.4482364e-09 1.2177167e-08 5.9955633e-09 4.1719788e-09 -410.50422 0 1573300 -410.50422 -410.50422 -1.9248357e-09 -1.6395988e-09 -2.0977911e-09 -2.0371171e-09 -410.50422 0 1573400 -410.50422 -410.50422 5.6841224e-09 6.5503825e-09 7.4416303e-09 3.0603543e-09 -410.50422 0 1573403 -410.50422 -410.50422 -8.8144473e-10 7.6168022e-10 1.2236882e-09 -4.6297026e-09 -410.50422 0 Loop time of 0.930106 on 1 procs for 1008 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.503360109 -410.504217975 -410.504217975 Force two-norm initial, final = 0.508075 4.3439e-12 Force max component initial, final = 0.303598 3.96012e-12 Final line search alpha, max atom move = 1 3.96012e-12 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79622 | 0.79622 | 0.79622 | 0.0 | 85.61 Neigh | 0.030288 | 0.030288 | 0.030288 | 0.0 | 3.26 Comm | 0.026067 | 0.026067 | 0.026067 | 0.0 | 2.80 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.02 Modify | 0.00084805 | 0.00084805 | 0.00084805 | 0.0 | 0.09 Other | | 0.07647 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 74 Dangerous builds = 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 : 1573403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573403 -410.52788 -410.52788 -32.668628 387.61012 -318.26419 -167.35181 -410.52788 0 1573500 -410.52824 -410.52824 0.17776711 0.2246048 0.41003894 -0.1013424 -410.52824 0 1573600 -410.52824 -410.52824 0.5145799 0.58189555 0.36939064 0.59245352 -410.52824 0 1573700 -410.52824 -410.52824 -0.066496865 0.29417685 -0.14021743 -0.35345002 -410.52824 0 1573800 -410.52824 -410.52824 -0.00205876 -0.046343142 0.074347778 -0.034180916 -410.52824 0 1573900 -410.52824 -410.52824 -0.00013036477 -4.0034961e-05 -4.6729575e-05 -0.00030432977 -410.52824 0 1573981 -410.52824 -410.52824 3.2236453e-07 2.2700945e-06 7.4190451e-06 -8.722046e-06 -410.52824 0 Loop time of 0.558559 on 1 procs for 578 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.527881646 -410.528240829 -410.528240829 Force two-norm initial, final = 0.457089 1.37309e-08 Force max component initial, final = 0.331477 7.45944e-09 Final line search alpha, max atom move = 1 7.45944e-09 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48301 | 0.48301 | 0.48301 | 0.0 | 86.47 Neigh | 0.011488 | 0.011488 | 0.011488 | 0.0 | 2.06 Comm | 0.015532 | 0.015532 | 0.015532 | 0.0 | 2.78 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00055289 | 0.00055289 | 0.00055289 | 0.0 | 0.10 Other | | 0.0479 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 1573981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573981 -410.53597 -410.53597 -10.243112 352.93331 -326.14129 -57.521359 -410.53597 0 1574000 -410.53609 -410.53609 3.3585044 1.0905292 12.576892 -3.5919085 -410.53609 0 1574100 -410.5361 -410.5361 -1.0739407 4.0775669 -0.85683285 -6.4425563 -410.5361 0 1574200 -410.5361 -410.5361 0.15367858 -0.25408456 0.72907222 -0.013951931 -410.5361 0 1574300 -410.5361 -410.5361 0.054366969 -0.048184897 0.22038183 -0.0090960273 -410.5361 0 1574400 -410.5361 -410.5361 -4.108621e-05 -7.8806068e-05 -0.00010707823 6.2625672e-05 -410.5361 0 1574500 -410.5361 -410.5361 9.2029278e-07 3.4951305e-07 1.8091563e-07 2.2304497e-06 -410.5361 0 1574600 -410.5361 -410.5361 8.6160471e-09 2.8947008e-08 1.0650315e-08 -1.3749181e-08 -410.5361 0 1574692 -410.5361 -410.5361 -1.1473104e-08 -1.7028151e-08 -7.1496133e-09 -1.0241546e-08 -410.5361 0 Loop time of 0.638158 on 1 procs for 711 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.535972242 -410.536099606 -410.536099606 Force two-norm initial, final = 0.414571 1.88336e-11 Force max component initial, final = 0.301814 1.45572e-11 Final line search alpha, max atom move = 1 1.45572e-11 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56082 | 0.56082 | 0.56082 | 0.0 | 87.88 Neigh | 0.0055218 | 0.0055218 | 0.0055218 | 0.0 | 0.87 Comm | 0.017181 | 0.017181 | 0.017181 | 0.0 | 2.69 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00059557 | 0.00059557 | 0.00059557 | 0.0 | 0.09 Other | | 0.05394 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 14 Dangerous builds = 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 : 1574692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574692 -410.52209 -410.52209 30.485789 297.86487 -324.38969 117.98218 -410.52209 0 1574700 -410.52229 -410.52229 -13.26471 -7.9201705 -29.852031 -2.0219289 -410.52229 0 1574800 -410.52239 -410.52239 4.0557725 2.8278985 5.7263359 3.6130831 -410.52239 0 1574900 -410.5224 -410.5224 -1.2820807 -3.4152854 0.76575053 -1.1967072 -410.5224 0 1575000 -410.5224 -410.5224 0.33246251 0.80747387 -0.0334138 0.22332747 -410.5224 0 1575100 -410.5224 -410.5224 -0.41494015 -0.069641661 -0.1229593 -1.0522195 -410.5224 0 1575200 -410.5224 -410.5224 -0.29332436 -0.089992214 -0.1871224 -0.60285847 -410.5224 0 1575300 -410.5224 -410.5224 -0.36743782 -0.32861294 -0.62357361 -0.15012692 -410.5224 0 1575400 -410.5224 -410.5224 -0.011147377 -0.0071018244 -0.0063105851 -0.020029721 -410.5224 0 1575413 -410.5224 -410.5224 0.0034521906 0.0033256596 -0.0022907511 0.0093216632 -410.5224 0 Loop time of 0.66427 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 = -410.522089457 -410.522398636 -410.522398636 Force two-norm initial, final = 0.393403 1.04973e-05 Force max component initial, final = 0.277402 7.97111e-06 Final line search alpha, max atom move = 1 7.97111e-06 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56908 | 0.56908 | 0.56908 | 0.0 | 85.67 Neigh | 0.021733 | 0.021733 | 0.021733 | 0.0 | 3.27 Comm | 0.018595 | 0.018595 | 0.018595 | 0.0 | 2.80 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 0.09 Other | | 0.05414 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 55 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 : 1575413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575413 -410.48339 -410.48339 136.43815 244.27507 -280.65945 445.69883 -410.48339 0 1575500 -410.48444 -410.48444 -0.078892032 -1.568892 -0.70323745 2.0354534 -410.48444 0 1575600 -410.48445 -410.48445 -0.11588824 -1.9219035 1.6728071 -0.098568367 -410.48445 0 1575700 -410.48445 -410.48445 0.054943542 0.082598376 0.027274666 0.054957583 -410.48445 0 1575800 -410.48445 -410.48445 0.0021858611 -0.011200972 0.0012603671 0.016498188 -410.48445 0 1575900 -410.48445 -410.48445 4.656243e-06 3.9620826e-06 6.104403e-06 3.9022433e-06 -410.48445 0 1576000 -410.48445 -410.48445 -6.3585881e-10 2.0395307e-08 3.8052103e-09 -2.6108094e-08 -410.48445 0 1576042 -410.48445 -410.48445 -2.4386889e-08 -2.423993e-08 -2.5143948e-08 -2.377679e-08 -410.48445 0 Loop time of 1.08171 on 1 procs for 629 steps with 116 atoms 55.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.483392001 -410.484446042 -410.484446042 Force two-norm initial, final = 0.511387 3.61807e-11 Force max component initial, final = 0.381152 2.15106e-11 Final line search alpha, max atom move = 1 2.15106e-11 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94907 | 0.94907 | 0.94907 | 0.0 | 87.74 Neigh | 0.02388 | 0.02388 | 0.02388 | 0.0 | 2.21 Comm | 0.029132 | 0.029132 | 0.029132 | 0.0 | 2.69 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00060797 | 0.00060797 | 0.00060797 | 0.0 | 0.06 Other | | 0.07891 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 1576042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576042 -410.42061 -410.42061 191.36369 141.38025 -235.66623 668.37706 -410.42061 0 1576100 -410.42289 -410.42289 23.327674 19.730523 32.298483 17.954016 -410.42289 0 1576200 -410.42293 -410.42293 2.5134899 0.90681326 9.774703 -3.1410467 -410.42293 0 1576300 -410.42293 -410.42293 0.3062635 1.4621483 0.88747283 -1.4308306 -410.42293 0 1576400 -410.42293 -410.42293 0.057087965 0.097127969 0.057176158 0.016959767 -410.42293 0 1576500 -410.42293 -410.42293 0.00085483819 0.0012491128 5.2990045e-05 0.0012624118 -410.42293 0 1576539 -410.42293 -410.42293 -5.1004403e-05 9.8077558e-06 -1.6168182e-05 -0.00014665278 -410.42293 0 Loop time of 0.630576 on 1 procs for 497 steps with 116 atoms 79.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.42061308 -410.422928733 -410.422928733 Force two-norm initial, final = 0.647707 2.9252e-07 Force max component initial, final = 0.571649 1.25406e-07 Final line search alpha, max atom move = 1 1.25406e-07 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53094 | 0.53094 | 0.53094 | 0.0 | 84.20 Neigh | 0.025801 | 0.025801 | 0.025801 | 0.0 | 4.09 Comm | 0.01482 | 0.01482 | 0.01482 | 0.0 | 2.35 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00046706 | 0.00046706 | 0.00046706 | 0.0 | 0.07 Other | | 0.05846 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1576539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576539 -410.33698 -410.33698 253.60759 45.770639 -189.10723 904.15936 -410.33698 0 1576600 -410.34095 -410.34095 29.623148 28.783348 39.701575 20.384522 -410.34095 0 1576700 -410.34102 -410.34102 1.8919772 2.6647913 1.4866912 1.5244492 -410.34102 0 1576800 -410.34102 -410.34102 0.059120524 0.058352837 0.097819117 0.021189617 -410.34102 0 1576900 -410.34102 -410.34102 -2.3746547e-05 0.00038294158 -0.00046366523 9.4840033e-06 -410.34102 0 1577000 -410.34102 -410.34102 1.9214754e-06 1.982014e-06 1.9598913e-06 1.822521e-06 -410.34102 0 1577100 -410.34102 -410.34102 -8.5624193e-09 -7.0142983e-09 -1.3093915e-08 -5.5790452e-09 -410.34102 0 1577200 -410.34102 -410.34102 -3.1703851e-09 -1.6120881e-09 -5.6188092e-09 -2.2802582e-09 -410.34102 0 1577219 -410.34102 -410.34102 2.9337519e-09 9.2955749e-09 -3.3522525e-09 2.8579333e-09 -410.34102 0 Loop time of 0.826119 on 1 procs for 680 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.336978889 -410.341018452 -410.341018452 Force two-norm initial, final = 0.83208 9.60235e-12 Force max component initial, final = 0.773422 7.95385e-12 Final line search alpha, max atom move = 1 7.95385e-12 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67356 | 0.67356 | 0.67356 | 0.0 | 81.53 Neigh | 0.03429 | 0.03429 | 0.03429 | 0.0 | 4.15 Comm | 0.020129 | 0.020129 | 0.020129 | 0.0 | 2.44 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.02 Modify | 0.00064611 | 0.00064611 | 0.00064611 | 0.0 | 0.08 Other | | 0.09734 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 78 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1577219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577219 -410.23949 -410.23949 314.73516 -20.115708 -128.93956 1093.2608 -410.23949 0 1577300 -410.24509 -410.24509 0.46122486 8.4503623 -4.2562812 -2.8104065 -410.24509 0 1577400 -410.24513 -410.24513 -3.4347913 -4.2264512 -3.5321481 -2.5457746 -410.24513 0 1577500 -410.24513 -410.24513 0.65216862 0.94071685 -0.16529577 1.1810848 -410.24513 0 1577600 -410.24513 -410.24513 -0.40990144 -0.39194055 -0.57914474 -0.25861903 -410.24513 0 1577700 -410.24513 -410.24513 -0.17232027 0.36649892 -0.43523853 -0.4482212 -410.24513 0 1577800 -410.24513 -410.24513 -0.77263691 -1.0239254 -0.7546346 -0.53935077 -410.24513 0 1577892 -410.24513 -410.24513 -0.03846811 -0.10598748 0.052997514 -0.062414365 -410.24513 0 Loop time of 1.11982 on 1 procs for 673 steps with 116 atoms 65.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.239490276 -410.2451346 -410.2451346 Force two-norm initial, final = 0.990599 0.000145263 Force max component initial, final = 0.935368 9.07192e-05 Final line search alpha, max atom move = 1 9.07192e-05 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96219 | 0.96219 | 0.96219 | 0.0 | 85.92 Neigh | 0.046277 | 0.046277 | 0.046277 | 0.0 | 4.13 Comm | 0.021379 | 0.021379 | 0.021379 | 0.0 | 1.91 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.01 Modify | 0.00072646 | 0.00072646 | 0.00072646 | 0.0 | 0.06 Other | | 0.08914 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1577892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577892 -410.13666 -410.13666 350.13191 -80.230324 -77.771998 1208.3981 -410.13666 0 1577900 -410.14136 -410.14136 -223.18349 -342.71638 -311.54122 -15.292863 -410.14136 0 1578000 -410.14324 -410.14324 -4.7692801 -11.889546 -2.0475241 -0.37076984 -410.14324 0 1578100 -410.14324 -410.14324 0.11488475 -0.4882703 2.2487966 -1.415872 -410.14324 0 1578200 -410.14324 -410.14324 0.8448837 0.5883623 0.29384135 1.6524475 -410.14324 0 1578300 -410.14324 -410.14324 0.11317722 0.26112261 -0.1709125 0.24932157 -410.14324 0 1578400 -410.14324 -410.14324 -0.03892999 -0.038437621 -0.055532664 -0.022819683 -410.14324 0 1578426 -410.14324 -410.14324 -5.9285094e-05 0.00092630977 0.00024872141 -0.0013528865 -410.14324 0 Loop time of 0.973504 on 1 procs for 534 steps with 116 atoms 60.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.13665804 -410.143240085 -410.143240085 Force two-norm initial, final = 1.09066 1.84477e-06 Force max component initial, final = 1.03415 1.15753e-06 Final line search alpha, max atom move = 1 1.15753e-06 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79546 | 0.79546 | 0.79546 | 0.0 | 81.71 Neigh | 0.059912 | 0.059912 | 0.059912 | 0.0 | 6.15 Comm | 0.017521 | 0.017521 | 0.017521 | 0.0 | 1.80 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00056195 | 0.00056195 | 0.00056195 | 0.0 | 0.06 Other | | 0.09989 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 56 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1578426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578426 -410.03419 -410.03419 366.54295 -156.48857 -39.926429 1296.0438 -410.03419 0 1578500 -410.04133 -410.04133 -15.597504 -34.129452 -30.531583 17.868524 -410.04133 0 1578600 -410.04143 -410.04143 -3.8214437 0.38038815 -5.0674798 -6.7772394 -410.04143 0 1578700 -410.04143 -410.04143 -2.634659 -4.0311818 -0.13794623 -3.7348491 -410.04143 0 1578800 -410.04143 -410.04143 -0.44311982 -2.9955288 -0.39666633 2.0628357 -410.04143 0 1578900 -410.04144 -410.04144 -0.44640348 -0.80616008 -0.2513096 -0.28174075 -410.04144 0 1579000 -410.04144 -410.04144 -0.17824912 0.076259353 -0.79078854 0.17978182 -410.04144 0 1579100 -410.04144 -410.04144 -0.081629308 -0.055394286 -0.052192012 -0.13730162 -410.04144 0 1579200 -410.04144 -410.04144 -0.0030145749 -0.015873414 0.014597966 -0.0077682772 -410.04144 0 1579300 -410.04144 -410.04144 -1.4417242e-06 -2.0841872e-05 2.6514247e-05 -9.9975481e-06 -410.04144 0 1579400 -410.04144 -410.04144 3.3992906e-08 3.4887652e-07 -7.7204369e-08 -1.6969343e-07 -410.04144 0 1579429 -410.04144 -410.04144 2.0635349e-08 1.3096753e-09 -1.3003816e-08 7.3600188e-08 -410.04144 0 Loop time of 1.16555 on 1 procs for 1003 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.034194549 -410.041435579 -410.041435579 Force two-norm initial, final = 1.16851 6.51183e-11 Force max component initial, final = 1.1095 6.29917e-11 Final line search alpha, max atom move = 1 6.29917e-11 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96107 | 0.96107 | 0.96107 | 0.0 | 82.46 Neigh | 0.059808 | 0.059808 | 0.059808 | 0.0 | 5.13 Comm | 0.04712 | 0.04712 | 0.04712 | 0.0 | 4.04 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.02 Modify | 0.0010087 | 0.0010087 | 0.0010087 | 0.0 | 0.09 Other | | 0.09634 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19474 ave 19474 max 19474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19474 Ave neighs/atom = 167.879 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 : 1579429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579429 -409.9382 -409.9382 356.7007 -144.39061 -11.068733 1225.5615 -409.9382 0 1579500 -409.94454 -409.94454 4.8160447 12.042483 -8.2697944 10.675446 -409.94454 0 1579600 -409.9446 -409.9446 -2.2950319 -2.29053 -4.0750705 -0.51949516 -409.9446 0 1579700 -409.9446 -409.9446 -1.7801503 -3.673251 -1.4637334 -0.2034665 -409.9446 0 1579800 -409.9446 -409.9446 -0.05453169 -0.12135883 -0.11822288 0.075986638 -409.9446 0 1579900 -409.9446 -409.9446 0.0025350476 -0.0014115891 -0.0037902541 0.012806986 -409.9446 0 1580000 -409.9446 -409.9446 -6.7353936e-07 -2.339789e-05 3.5694478e-05 -1.4317206e-05 -409.9446 0 1580100 -409.9446 -409.9446 2.5415285e-07 1.3871224e-07 3.8163175e-07 2.4211455e-07 -409.9446 0 1580200 -409.9446 -409.9446 1.1797138e-08 1.2316536e-08 8.9740598e-09 1.4100817e-08 -409.9446 0 1580278 -409.9446 -409.9446 1.0298215e-10 -3.4614954e-09 2.6453049e-10 3.5059113e-09 -409.9446 0 Loop time of 1.66685 on 1 procs for 849 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.938198643 -409.944604677 -409.944604677 Force two-norm initial, final = 1.10574 5.18299e-12 Force max component initial, final = 1.04954 3.00182e-12 Final line search alpha, max atom move = 1 3.00182e-12 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.38 | 1.38 | 1.38 | 0.0 | 82.79 Neigh | 0.039028 | 0.039028 | 0.039028 | 0.0 | 2.34 Comm | 0.074709 | 0.074709 | 0.074709 | 0.0 | 4.48 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00087953 | 0.00087953 | 0.00087953 | 0.0 | 0.05 Other | | 0.1721 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 83 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1580278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580278 -409.85092 -409.85092 325.16697 -156.66024 2.2337373 1129.9274 -409.85092 0 1580300 -409.85584 -409.85584 -17.153 -17.103759 -29.605419 -4.7498229 -409.85584 0 1580400 -409.85635 -409.85635 -0.20771144 1.3376091 0.16210938 -2.1228528 -409.85635 0 1580500 -409.85635 -409.85635 0.31215842 1.6987005 0.096730825 -0.85895603 -409.85635 0 1580600 -409.85635 -409.85635 0.068521805 0.20665037 -0.12409785 0.12301289 -409.85635 0 1580700 -409.85635 -409.85635 0.092438059 0.23907134 0.23128936 -0.19304652 -409.85635 0 1580716 -409.85635 -409.85635 -0.040405438 -0.037362217 -0.037294125 -0.046559971 -409.85635 0 Loop time of 0.919519 on 1 procs for 438 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.850917832 -409.856354335 -409.856354335 Force two-norm initial, final = 1.02182 6.91179e-05 Force max component initial, final = 0.967954 3.98798e-05 Final line search alpha, max atom move = 1 3.98798e-05 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75009 | 0.75009 | 0.75009 | 0.0 | 81.57 Neigh | 0.073179 | 0.073179 | 0.073179 | 0.0 | 7.96 Comm | 0.01371 | 0.01371 | 0.01371 | 0.0 | 1.49 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.01 Modify | 0.00045371 | 0.00045371 | 0.00045371 | 0.0 | 0.05 Other | | 0.08199 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1580716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580716 -409.7737 -409.7737 291.22525 -177.66299 37.018697 1014.32 -409.7737 0 1580800 -409.77804 -409.77804 -6.2105212 -29.387039 4.9228872 5.8325884 -409.77804 0 1580900 -409.77805 -409.77805 -0.050904847 -0.4531639 -0.038485351 0.33893471 -409.77805 0 1581000 -409.77805 -409.77805 0.19467809 1.1901806 0.4894565 -1.0956028 -409.77805 0 1581100 -409.77805 -409.77805 0.010145652 -0.0052464655 0.019223367 0.016460054 -409.77805 0 1581171 -409.77805 -409.77805 0.01355556 0.013510282 0.010458095 0.016698304 -409.77805 0 Loop time of 0.861002 on 1 procs for 455 steps with 116 atoms 57.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.773698235 -409.778054136 -409.778054136 Force two-norm initial, final = 0.9218 2.05327e-05 Force max component initial, final = 0.86919 1.43075e-05 Final line search alpha, max atom move = 1 1.43075e-05 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73142 | 0.73142 | 0.73142 | 0.0 | 84.95 Neigh | 0.043576 | 0.043576 | 0.043576 | 0.0 | 5.06 Comm | 0.014252 | 0.014252 | 0.014252 | 0.0 | 1.66 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.01 Modify | 0.00049257 | 0.00049257 | 0.00049257 | 0.0 | 0.06 Other | | 0.07117 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 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 : 1581171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581171 -409.70841 -409.70841 247.76758 -156.63523 32.211946 867.72601 -409.70841 0 1581200 -409.71137 -409.71137 12.471229 -1.9410603 -3.6604388 43.015187 -409.71137 0 1581300 -409.71158 -409.71158 -0.89476211 -9.7412571 -0.10845925 7.16543 -409.71158 0 1581400 -409.71159 -409.71159 0.1125888 1.0129508 1.6259469 -2.3011313 -409.71159 0 1581500 -409.71159 -409.71159 -0.068847746 -0.098325121 -0.1581126 0.049894487 -409.71159 0 1581569 -409.71159 -409.71159 0.00066944976 0.0081980062 -0.0090904236 0.0029007667 -409.71159 0 Loop time of 0.632779 on 1 procs for 398 steps with 116 atoms 71.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.708409981 -409.711589322 -409.711589322 Force two-norm initial, final = 0.788901 1.08225e-05 Force max component initial, final = 0.743792 7.7937e-06 Final line search alpha, max atom move = 1 7.7937e-06 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53123 | 0.53123 | 0.53123 | 0.0 | 83.95 Neigh | 0.032132 | 0.032132 | 0.032132 | 0.0 | 5.08 Comm | 0.013884 | 0.013884 | 0.013884 | 0.0 | 2.19 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.01 Modify | 0.00040913 | 0.00040913 | 0.00040913 | 0.0 | 0.06 Other | | 0.05505 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 65 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1581569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581569 -409.65512 -409.65512 189.39225 -134.64317 4.8870023 697.93291 -409.65512 0 1581600 -409.65703 -409.65703 34.091222 20.190638 -82.797015 164.88004 -409.65703 0 1581700 -409.65718 -409.65718 3.1452711 2.9868731 3.6353397 2.8136005 -409.65718 0 1581800 -409.65718 -409.65718 1.513771 1.626634 0.78705414 2.1276248 -409.65718 0 1581900 -409.65718 -409.65718 0.060051523 -0.24480692 0.26198095 0.16298054 -409.65718 0 1582000 -409.65718 -409.65718 -0.18496756 -0.93563747 0.78469852 -0.40396372 -409.65718 0 1582100 -409.65718 -409.65718 0.29098568 0.26453204 0.1721264 0.4362986 -409.65718 0 1582200 -409.65718 -409.65718 -0.030483172 -0.0316463 -0.016894736 -0.042908479 -409.65718 0 1582300 -409.65718 -409.65718 -0.0052211452 -0.0036791042 -0.0051422908 -0.0068420407 -409.65718 0 1582391 -409.65718 -409.65718 3.024652e-05 -0.00025365761 9.6866554e-05 0.00024753062 -409.65718 0 Loop time of 1.32096 on 1 procs for 822 steps with 116 atoms 66.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.655122631 -409.657184083 -409.657184083 Force two-norm initial, final = 0.635202 3.37438e-07 Force max component initial, final = 0.598403 2.17552e-07 Final line search alpha, max atom move = 1 2.17552e-07 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0946 | 1.0946 | 1.0946 | 0.0 | 82.86 Neigh | 0.03359 | 0.03359 | 0.03359 | 0.0 | 2.54 Comm | 0.054362 | 0.054362 | 0.054362 | 0.0 | 4.12 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.017003 | 0.017003 | 0.017003 | 0.0 | 1.29 Other | | 0.1213 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19538 ave 19538 max 19538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19538 Ave neighs/atom = 168.431 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 : 1582391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582391 -409.61403 -409.61403 143.31764 -101.56165 -0.50108217 532.01566 -409.61403 0 1582400 -409.61494 -409.61494 -133.64091 -262.51064 106.4365 -244.84859 -409.61494 0 1582500 -409.61525 -409.61525 -11.567167 -29.552832 1.0916071 -6.2402749 -409.61525 0 1582600 -409.61525 -409.61525 -2.5818513 -2.6068896 -2.2547881 -2.8838762 -409.61525 0 1582700 -409.61525 -409.61525 0.70477649 0.82954137 0.58973753 0.69505056 -409.61525 0 1582800 -409.61525 -409.61525 0.019462246 -0.32989234 0.010524035 0.37775504 -409.61525 0 1582900 -409.61525 -409.61525 0.01184933 0.015357656 0.0060198046 0.014170529 -409.61525 0 1582985 -409.61525 -409.61525 -4.8223415e-05 0.00012409605 -0.00034067245 7.1906158e-05 -409.61525 0 Loop time of 0.873868 on 1 procs for 594 steps with 116 atoms 71.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.614029057 -409.615251886 -409.615251886 Force two-norm initial, final = 0.483954 3.22064e-07 Force max component initial, final = 0.45624 2.92192e-07 Final line search alpha, max atom move = 1 2.92192e-07 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75142 | 0.75142 | 0.75142 | 0.0 | 85.99 Neigh | 0.024277 | 0.024277 | 0.024277 | 0.0 | 2.78 Comm | 0.018251 | 0.018251 | 0.018251 | 0.0 | 2.09 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.01 Modify | 0.00063324 | 0.00063324 | 0.00063324 | 0.0 | 0.07 Other | | 0.07917 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19538 ave 19538 max 19538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19538 Ave neighs/atom = 168.431 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1582985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582985 -409.58593 -409.58593 54.063083 -97.125688 -71.04315 330.35809 -409.58593 0 1583000 -409.58634 -409.58634 -17.352784 -93.299631 34.058634 7.1826458 -409.58634 0 1583100 -409.58641 -409.58641 0.24594331 0.72983309 0.10553206 -0.097535222 -409.58641 0 1583200 -409.58641 -409.58641 -0.14244932 -0.74343946 -0.21926874 0.53536025 -409.58641 0 1583300 -409.58641 -409.58641 -0.037973889 0.021241428 -0.12010624 -0.015056856 -409.58641 0 1583400 -409.58641 -409.58641 -3.0828925e-06 -0.00062515871 0.00053909376 7.6816276e-05 -409.58641 0 1583449 -409.58641 -409.58641 -4.169051e-08 -4.5153477e-06 -6.6452522e-06 1.1035528e-05 -409.58641 0 Loop time of 0.591802 on 1 procs for 464 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.585925518 -409.586409028 -409.586409028 Force two-norm initial, final = 0.313152 1.21421e-08 Force max component initial, final = 0.283351 9.46462e-09 Final line search alpha, max atom move = 1 9.46462e-09 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51555 | 0.51555 | 0.51555 | 0.0 | 87.12 Neigh | 0.011352 | 0.011352 | 0.011352 | 0.0 | 1.92 Comm | 0.012942 | 0.012942 | 0.012942 | 0.0 | 2.19 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00042748 | 0.00042748 | 0.00042748 | 0.0 | 0.07 Other | | 0.05142 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 28 Dangerous builds = 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 : 1583449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583449 -409.57132 -409.57132 88.739761 56.232577 -4.8809175 214.86762 -409.57132 0 1583500 -409.57153 -409.57153 0.99694081 -5.5417341 3.5853396 4.947217 -409.57153 0 1583600 -409.57153 -409.57153 0.00071217216 -0.10562301 0.27570104 -0.16794151 -409.57153 0 1583700 -409.57153 -409.57153 -0.30101608 -0.50958684 -0.098575981 -0.29488542 -409.57153 0 1583800 -409.57153 -409.57153 -0.11366801 -0.055262587 -0.077264074 -0.20847738 -409.57153 0 1583900 -409.57153 -409.57153 -0.0044601642 -0.0045826218 -0.0046721827 -0.0041256883 -409.57153 0 1583965 -409.57153 -409.57153 0.0022746254 0.00013322815 -0.0028286653 0.0095193135 -409.57153 0 Loop time of 0.867425 on 1 procs for 516 steps with 116 atoms 58.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.571323611 -409.571532351 -409.571532351 Force two-norm initial, final = 0.19844 8.87252e-06 Force max component initial, final = 0.184309 8.16558e-06 Final line search alpha, max atom move = 1 8.16558e-06 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7374 | 0.7374 | 0.7374 | 0.0 | 85.01 Neigh | 0.015525 | 0.015525 | 0.015525 | 0.0 | 1.79 Comm | 0.055322 | 0.055322 | 0.055322 | 0.0 | 6.38 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.06 Other | | 0.05862 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1583965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583965 -409.57031 -409.57031 7.7725474 5.7745007 -1.8403188 19.38346 -409.57031 0 1584000 -409.57032 -409.57032 1.2227654 1.2789225 2.6212664 -0.23189252 -409.57032 0 1584100 -409.57032 -409.57032 0.20956344 0.994762 -0.34852589 -0.017545779 -409.57032 0 1584200 -409.57032 -409.57032 0.0022764816 -0.024697987 0.020129509 0.011397923 -409.57032 0 1584300 -409.57032 -409.57032 7.330798e-05 0.0062285522 -0.0037753133 -0.002233315 -409.57032 0 1584400 -409.57032 -409.57032 2.2951895e-06 1.7032488e-06 3.274107e-06 1.9082127e-06 -409.57032 0 1584500 -409.57032 -409.57032 -1.2683234e-07 -1.1096713e-07 -1.2625447e-07 -1.4327542e-07 -409.57032 0 1584504 -409.57032 -409.57032 -4.547652e-08 -5.3385946e-08 -1.2565477e-07 4.261116e-08 -409.57032 0 Loop time of 0.921042 on 1 procs for 539 steps with 116 atoms 54.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.570312025 -409.570324677 -409.570324677 Force two-norm initial, final = 0.0220621 1.2405e-10 Force max component initial, final = 0.0166282 1.07795e-10 Final line search alpha, max atom move = 1 1.07795e-10 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77436 | 0.77436 | 0.77436 | 0.0 | 84.07 Neigh | 0.0030651 | 0.0030651 | 0.0030651 | 0.0 | 0.33 Comm | 0.041747 | 0.041747 | 0.041747 | 0.0 | 4.53 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00050116 | 0.00050116 | 0.00050116 | 0.0 | 0.05 Other | | 0.1012 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1584504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584504 -409.58222 -409.58222 -90.352081 -76.565527 -7.4255887 -187.06513 -409.58222 0 1584600 -409.58239 -409.58239 0.061043477 3.519025 1.5714833 -4.9073778 -409.58239 0 1584700 -409.58239 -409.58239 0.39140586 0.26021086 0.61876696 0.29523977 -409.58239 0 1584800 -409.58239 -409.58239 0.18952276 -0.0063211766 0.34572205 0.2291674 -409.58239 0 1584900 -409.58239 -409.58239 0.0021135228 -0.011853263 -0.011218323 0.029412155 -409.58239 0 1585000 -409.58239 -409.58239 -2.8786113e-05 0.00012924588 -5.1381441e-05 -0.00016422278 -409.58239 0 1585100 -409.58239 -409.58239 1.2301174e-06 3.69897e-07 1.9312601e-06 1.3891951e-06 -409.58239 0 1585120 -409.58239 -409.58239 -1.4077468e-06 -1.2970801e-06 -1.6764072e-06 -1.2497531e-06 -409.58239 0 Loop time of 1.28427 on 1 procs for 616 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.582222319 -409.582386759 -409.582386759 Force two-norm initial, final = 0.180194 2.12081e-09 Force max component initial, final = 0.160476 1.43798e-09 Final line search alpha, max atom move = 1 1.43798e-09 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1023 | 1.1023 | 1.1023 | 0.0 | 85.83 Neigh | 0.025933 | 0.025933 | 0.025933 | 0.0 | 2.02 Comm | 0.050066 | 0.050066 | 0.050066 | 0.0 | 3.90 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.016825 | 0.016825 | 0.016825 | 0.0 | 1.31 Other | | 0.08901 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 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 : 1585120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585120 -409.60816 -409.60816 -45.275306 93.950858 60.716428 -290.4932 -409.60816 0 1585200 -409.60855 -409.60855 3.2348552 1.5274153 3.3170032 4.860147 -409.60855 0 1585300 -409.60855 -409.60855 -0.19173233 -0.54519143 -0.17703039 0.14702483 -409.60855 0 1585400 -409.60855 -409.60855 -0.11032438 -0.10756657 -0.17433196 -0.049074626 -409.60855 0 1585500 -409.60855 -409.60855 -0.0057434876 0.0095418915 -0.013431481 -0.013340873 -409.60855 0 1585600 -409.60855 -409.60855 -0.00033971276 -0.00071863438 -0.00037449835 7.3994454e-05 -409.60855 0 1585700 -409.60855 -409.60855 -1.3306298e-06 -5.6692345e-06 2.069449e-05 -1.9017145e-05 -409.60855 0 1585786 -409.60855 -409.60855 -6.9849446e-07 -3.2456619e-07 -9.9241931e-07 -7.7849788e-07 -409.60855 0 Loop time of 1.27874 on 1 procs for 666 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.608164737 -409.608552182 -409.608552182 Force two-norm initial, final = 0.277041 1.16114e-09 Force max component initial, final = 0.249181 8.5121e-10 Final line search alpha, max atom move = 1 8.5121e-10 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1167 | 1.1167 | 1.1167 | 0.0 | 87.33 Neigh | 0.03945 | 0.03945 | 0.03945 | 0.0 | 3.09 Comm | 0.033548 | 0.033548 | 0.033548 | 0.0 | 2.62 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00065136 | 0.00065136 | 0.00065136 | 0.0 | 0.05 Other | | 0.08827 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19530 ave 19530 max 19530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19530 Ave neighs/atom = 168.362 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 : 1585786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585786 -409.64694 -409.64694 -126.02058 97.131298 -0.8756642 -474.31738 -409.64694 0 1585800 -409.6478 -409.6478 26.86741 102.63495 -37.256907 15.22419 -409.6478 0 1585900 -409.64796 -409.64796 -3.8343552 14.534886 15.993193 -42.031144 -409.64796 0 1586000 -409.64796 -409.64796 -0.39571706 -0.50277831 1.1591034 -1.8434763 -409.64796 0 1586100 -409.64796 -409.64796 0.023689452 -0.43893484 -0.12462618 0.63462938 -409.64796 0 1586200 -409.64796 -409.64796 -0.012110711 0.01033273 -0.00010596978 -0.046558894 -409.64796 0 1586300 -409.64796 -409.64796 9.8703598e-06 -9.7497926e-05 6.2518315e-06 0.00012085717 -409.64796 0 1586400 -409.64796 -409.64796 6.4792091e-06 8.574936e-06 3.8071855e-06 7.0555057e-06 -409.64796 0 1586470 -409.64796 -409.64796 8.2510848e-09 -3.2412064e-09 -1.346408e-08 4.1458541e-08 -409.64796 0 Loop time of 1.3382 on 1 procs for 684 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.646940251 -409.647962127 -409.647962127 Force two-norm initial, final = 0.432373 1.18597e-10 Force max component initial, final = 0.406835 3.55621e-11 Final line search alpha, max atom move = 1 3.55621e-11 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0817 | 1.0817 | 1.0817 | 0.0 | 80.83 Neigh | 0.037795 | 0.037795 | 0.037795 | 0.0 | 2.82 Comm | 0.084129 | 0.084129 | 0.084129 | 0.0 | 6.29 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00063658 | 0.00063658 | 0.00063658 | 0.0 | 0.05 Other | | 0.1338 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19538 ave 19538 max 19538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19538 Ave neighs/atom = 168.431 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 : 1586470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586470 -409.69802 -409.69802 -172.28081 121.762 -10.625039 -627.97941 -409.69802 0 1586500 -409.69971 -409.69971 19.741758 18.96287 24.030653 16.231751 -409.69971 0 1586600 -409.69983 -409.69983 0.097652197 3.1256847 -4.8356821 2.002954 -409.69983 0 1586700 -409.69983 -409.69983 -0.69442737 -0.69599229 -0.79605625 -0.59123356 -409.69983 0 1586800 -409.69983 -409.69983 0.02100901 0.072208765 0.12892954 -0.13811128 -409.69983 0 1586900 -409.69983 -409.69983 0.0015982425 -0.0094987741 0.0052926349 0.0090008668 -409.69983 0 1587000 -409.69983 -409.69983 0.00038066144 0.00021771054 0.00032864279 0.00059563098 -409.69983 0 1587100 -409.69983 -409.69983 5.4788556e-06 5.1109393e-06 5.9031704e-06 5.4224569e-06 -409.69983 0 1587200 -409.69983 -409.69983 -2.5913841e-09 1.5799117e-07 -3.9482766e-08 -1.2628256e-07 -409.69983 0 1587300 -409.69983 -409.69983 -1.4527017e-08 3.0945455e-09 -2.3662933e-08 -2.3012664e-08 -409.69983 0 1587400 -409.69983 -409.69983 -1.2954206e-09 -1.3176538e-09 -7.5981108e-10 -1.8087969e-09 -409.69983 0 1587413 -409.69983 -409.69983 3.8108457e-09 6.1537705e-09 2.7712399e-09 2.5075267e-09 -409.69983 0 Loop time of 1.58818 on 1 procs for 943 steps with 116 atoms 64.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.698021965 -409.699832406 -409.699832406 Force two-norm initial, final = 0.571502 6.2942e-12 Force max component initial, final = 0.538555 5.27589e-12 Final line search alpha, max atom move = 1 5.27589e-12 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3944 | 1.3944 | 1.3944 | 0.0 | 87.80 Neigh | 0.040711 | 0.040711 | 0.040711 | 0.0 | 2.56 Comm | 0.029804 | 0.029804 | 0.029804 | 0.0 | 1.88 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.0010481 | 0.0010481 | 0.0010481 | 0.0 | 0.07 Other | | 0.1221 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19530 ave 19530 max 19530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19530 Ave neighs/atom = 168.362 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 : 1587413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587413 -409.76101 -409.76101 -207.83565 144.99894 -4.1497555 -764.35614 -409.76101 0 1587500 -409.76373 -409.76373 13.913999 19.632022 7.9422618 14.167714 -409.76373 0 1587600 -409.76375 -409.76375 -0.031686542 0.047205497 0.10932024 -0.25158537 -409.76375 0 1587700 -409.76375 -409.76375 -0.038261897 -0.019674413 0.013105841 -0.10821712 -409.76375 0 1587800 -409.76375 -409.76375 1.7284237e-06 -0.00018878532 3.3569997e-05 0.00016040059 -409.76375 0 1587900 -409.76375 -409.76375 3.3179064e-08 1.3781704e-07 -8.8135886e-08 4.9856035e-08 -409.76375 0 1588000 -409.76375 -409.76375 5.2514616e-09 1.4027408e-08 -7.7151353e-10 2.4984906e-09 -409.76375 0 1588041 -409.76375 -409.76375 5.1349917e-10 -1.919475e-10 1.5325931e-10 1.5791857e-09 -409.76375 0 Loop time of 0.736373 on 1 procs for 628 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.761005781 -409.763751015 -409.763751015 Force two-norm initial, final = 0.695268 2.17073e-12 Force max component initial, final = 0.655383 1.35417e-12 Final line search alpha, max atom move = 1 1.35417e-12 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61039 | 0.61039 | 0.61039 | 0.0 | 82.89 Neigh | 0.036279 | 0.036279 | 0.036279 | 0.0 | 4.93 Comm | 0.021981 | 0.021981 | 0.021981 | 0.0 | 2.98 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00071955 | 0.00071955 | 0.00071955 | 0.0 | 0.10 Other | | 0.06688 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1588041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588041 -409.83555 -409.83555 -271.48204 153.56012 -63.593935 -904.41232 -409.83555 0 1588100 -409.83939 -409.83939 -74.108253 -109.86023 -38.448319 -74.016208 -409.83939 0 1588200 -409.83949 -409.83949 0.14910334 -0.28482972 -0.55053499 1.2826747 -409.83949 0 1588300 -409.83949 -409.83949 0.55335716 -0.40857654 1.359738 0.70891 -409.83949 0 1588400 -409.83949 -409.83949 -0.0090692773 -0.034711359 -0.015696824 0.023200351 -409.83949 0 1588500 -409.83949 -409.83949 -2.2877078e-07 1.3071032e-06 1.6060119e-06 -3.5994275e-06 -409.83949 0 1588600 -409.83949 -409.83949 3.4084497e-08 -2.389525e-08 -3.8625118e-08 1.6477386e-07 -409.83949 0 1588700 -409.83949 -409.83949 -6.438052e-10 1.2024772e-09 -1.1011768e-09 -2.032716e-09 -409.83949 0 1588755 -409.83949 -409.83949 -1.3274237e-09 -1.7787758e-09 1.1974631e-09 -3.4009583e-09 -409.83949 0 Loop time of 1.2044 on 1 procs for 714 steps with 116 atoms 70.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.835552391 -409.839488989 -409.839488989 Force two-norm initial, final = 0.822262 3.62256e-12 Force max component initial, final = 0.775284 2.91566e-12 Final line search alpha, max atom move = 1 2.91566e-12 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.987 | 0.987 | 0.987 | 0.0 | 81.95 Neigh | 0.060877 | 0.060877 | 0.060877 | 0.0 | 5.05 Comm | 0.058025 | 0.058025 | 0.058025 | 0.0 | 4.82 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.01 Modify | 0.00085378 | 0.00085378 | 0.00085378 | 0.0 | 0.07 Other | | 0.09749 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 84 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1588755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588755 -409.92157 -409.92157 -307.78933 149.72713 13.330006 -1086.4251 -409.92157 0 1588800 -409.92658 -409.92658 -28.907747 -5.0520528 165.12442 -246.79561 -409.92658 0 1588900 -409.92684 -409.92684 -3.6401315 -4.3478734 -3.2053771 -3.367144 -409.92684 0 1589000 -409.92684 -409.92684 0.8039761 2.2874704 1.507924 -1.3834661 -409.92684 0 1589100 -409.92684 -409.92684 -0.41772766 -0.79283954 0.083035371 -0.54337882 -409.92684 0 1589200 -409.92684 -409.92684 0.1431504 0.16426076 0.098247031 0.16694341 -409.92684 0 1589300 -409.92684 -409.92684 -0.020664814 -0.031111298 -0.01863286 -0.012250282 -409.92684 0 1589400 -409.92684 -409.92684 -0.0012673859 -0.0012055645 -0.0046615612 0.0020649681 -409.92684 0 1589500 -409.92684 -409.92684 1.8628232e-05 1.6951189e-05 8.9596404e-05 -5.0662896e-05 -409.92684 0 1589600 -409.92684 -409.92684 7.6560052e-09 -9.0155478e-08 9.884792e-08 1.4275573e-08 -409.92684 0 1589669 -409.92684 -409.92684 -1.4485996e-07 -1.0137563e-07 -7.2900498e-08 -2.6030377e-07 -409.92684 0 Loop time of 1.95204 on 1 procs for 914 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.921565927 -409.926840312 -409.926840312 Force two-norm initial, final = 0.976366 2.47722e-10 Force max component initial, final = 0.931027 2.23108e-10 Final line search alpha, max atom move = 1 2.23108e-10 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.716 | 1.716 | 1.716 | 0.0 | 87.91 Neigh | 0.055277 | 0.055277 | 0.055277 | 0.0 | 2.83 Comm | 0.028725 | 0.028725 | 0.028725 | 0.0 | 1.47 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.00097108 | 0.00097108 | 0.00097108 | 0.0 | 0.05 Other | | 0.1508 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 74 Dangerous builds = 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 : 1589669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589669 -410.01854 -410.01854 -369.55583 75.780301 -2.112208 -1182.3356 -410.01854 0 1589700 -410.02441 -410.02441 147.79455 241.57182 158.26096 43.55088 -410.02441 0 1589800 -410.02491 -410.02491 -1.2016957 -1.1742327 0.6412969 -3.0721512 -410.02491 0 1589900 -410.02492 -410.02492 2.2630115 -0.78258989 2.6276539 4.9439705 -410.02492 0 1590000 -410.02492 -410.02492 -0.50707308 0.60708782 -1.639211 -0.489096 -410.02492 0 1590100 -410.02492 -410.02492 -0.0030459335 -0.0064465588 0.0099357551 -0.012626997 -410.02492 0 1590200 -410.02492 -410.02492 -0.0002041091 0.0010516764 -0.00035280252 -0.0013112012 -410.02492 0 1590300 -410.02492 -410.02492 -7.3597357e-05 0.000113799 -0.00019469856 -0.00013989251 -410.02492 0 1590400 -410.02492 -410.02492 -3.370854e-07 -1.1856993e-05 -2.0668645e-05 3.1514382e-05 -410.02492 0 1590500 -410.02492 -410.02492 1.2552445e-08 1.9753205e-08 1.2735606e-08 5.1685252e-09 -410.02492 0 1590532 -410.02492 -410.02492 -6.6773678e-09 3.3168685e-09 -1.2090205e-08 -1.1258767e-08 -410.02492 0 Loop time of 1.04217 on 1 procs for 863 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.018538218 -410.024918293 -410.024918293 Force two-norm initial, final = 1.05682 1.4624e-11 Force max component initial, final = 1.01288 1.03537e-11 Final line search alpha, max atom move = 1 1.03537e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86235 | 0.86235 | 0.86235 | 0.0 | 82.75 Neigh | 0.071402 | 0.071402 | 0.071402 | 0.0 | 6.85 Comm | 0.034865 | 0.034865 | 0.034865 | 0.0 | 3.35 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.02 Modify | 0.00077248 | 0.00077248 | 0.00077248 | 0.0 | 0.07 Other | | 0.0726 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 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 : 1590532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590532 -410.12244 -410.12244 -312.34477 142.59442 48.812414 -1128.4411 -410.12244 0 1590600 -410.12855 -410.12855 35.361487 60.877472 -13.116751 58.323742 -410.12855 0 1590700 -410.12865 -410.12865 -6.3056904 -3.584626 -3.2608705 -12.071575 -410.12865 0 1590800 -410.12865 -410.12865 1.0791452 1.0942835 2.2489036 -0.10575165 -410.12865 0 1590900 -410.12865 -410.12865 0.0029124439 -0.0089420986 0.0066984116 0.010981019 -410.12865 0 1591000 -410.12865 -410.12865 0.0063509852 0.0037725565 -0.0071861858 0.022466585 -410.12865 0 1591100 -410.12865 -410.12865 0.001957777 0.0051852094 0.0038240731 -0.0031359514 -410.12865 0 1591200 -410.12865 -410.12865 -9.9293651e-05 0.0026393372 -0.0020032693 -0.00093394891 -410.12865 0 1591300 -410.12865 -410.12865 1.4325399e-06 1.8035661e-06 2.0359814e-06 4.5807228e-07 -410.12865 0 1591381 -410.12865 -410.12865 7.745567e-10 -1.0134816e-09 4.8995652e-09 -1.5624135e-09 -410.12865 0 Loop time of 0.971333 on 1 procs for 849 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.122436389 -410.128654593 -410.128654593 Force two-norm initial, final = 1.01933 9.99414e-12 Force max component initial, final = 0.966349 4.19451e-12 Final line search alpha, max atom move = 1 4.19451e-12 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81759 | 0.81759 | 0.81759 | 0.0 | 84.17 Neigh | 0.045619 | 0.045619 | 0.045619 | 0.0 | 4.70 Comm | 0.024714 | 0.024714 | 0.024714 | 0.0 | 2.54 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00073361 | 0.00073361 | 0.00073361 | 0.0 | 0.08 Other | | 0.08251 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 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 : 1591381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591381 -410.22655 -410.22655 -286.9778 110.11879 66.295588 -1037.3478 -410.22655 0 1591400 -410.23205 -410.23205 -16.498019 -24.378257 -32.112242 6.9964438 -410.23205 0 1591500 -410.23277 -410.23277 -1.481184 -2.1936485 -2.05338 -0.19652359 -410.23277 0 1591600 -410.23278 -410.23278 0.093177766 3.547505 -2.1762335 -1.0917382 -410.23278 0 1591700 -410.23278 -410.23278 0.038147514 0.11804148 -0.017578378 0.013979442 -410.23278 0 1591800 -410.23278 -410.23278 -1.6190854e-07 1.4253894e-06 -1.2651696e-07 -1.7845981e-06 -410.23278 0 1591900 -410.23278 -410.23278 1.0372541e-09 6.9345822e-09 -2.4514474e-09 -1.3713725e-09 -410.23278 0 1591951 -410.23278 -410.23278 2.2728173e-10 -2.179422e-10 -8.6246913e-11 9.860343e-10 -410.23278 0 Loop time of 0.85274 on 1 procs for 570 steps with 116 atoms 68.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.226553619 -410.232776152 -410.232776152 Force two-norm initial, final = 0.941908 1.4615e-12 Force max component initial, final = 0.888066 8.44331e-13 Final line search alpha, max atom move = 1 8.44331e-13 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71941 | 0.71941 | 0.71941 | 0.0 | 84.36 Neigh | 0.036951 | 0.036951 | 0.036951 | 0.0 | 4.33 Comm | 0.03425 | 0.03425 | 0.03425 | 0.0 | 4.02 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00058436 | 0.00058436 | 0.00058436 | 0.0 | 0.07 Other | | 0.06139 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 86 Dangerous builds = 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 : 1591951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591951 -410.32727 -410.32727 -272.96578 45.715868 95.782255 -960.39547 -410.32727 0 1592000 -410.33232 -410.33232 37.148146 26.558506 27.572712 57.313219 -410.33232 0 1592100 -410.33247 -410.33247 -5.2816807 -2.7215776 -9.247995 -3.8754695 -410.33247 0 1592200 -410.33247 -410.33247 0.37762712 -1.9644826 4.7904445 -1.6930805 -410.33247 0 1592300 -410.33247 -410.33247 0.14141785 -0.0055567998 -0.54874357 0.97855391 -410.33247 0 1592400 -410.33247 -410.33247 0.00027752295 0.014554778 -0.034022394 0.020300185 -410.33247 0 1592500 -410.33247 -410.33247 6.515297e-05 -0.0032232341 0.0019786947 0.0014399983 -410.33247 0 1592600 -410.33247 -410.33247 1.1108403e-05 5.9261465e-05 -0.00024451885 0.0002185826 -410.33247 0 1592700 -410.33247 -410.33247 4.0314248e-07 2.7078902e-07 4.4328476e-07 4.9535367e-07 -410.33247 0 1592783 -410.33247 -410.33247 -1.0111215e-07 -6.3659987e-08 -1.6020651e-07 -7.9469951e-08 -410.33247 0 Loop time of 1.76315 on 1 procs for 832 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.327268861 -410.332474085 -410.332474085 Force two-norm initial, final = 0.872914 1.63628e-10 Force max component initial, final = 0.821933 1.37068e-10 Final line search alpha, max atom move = 1 1.37068e-10 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4892 | 1.4892 | 1.4892 | 0.0 | 84.46 Neigh | 0.08264 | 0.08264 | 0.08264 | 0.0 | 4.69 Comm | 0.058255 | 0.058255 | 0.058255 | 0.0 | 3.30 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.01 Modify | 0.00091743 | 0.00091743 | 0.00091743 | 0.0 | 0.05 Other | | 0.1319 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 1592783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592783 -410.41652 -410.41652 -208.55358 7.6558825 159.80428 -793.12091 -410.41652 0 1592800 -410.41998 -410.41998 -27.325031 -47.512265 -37.945751 3.4829223 -410.41998 0 1592900 -410.42046 -410.42046 5.2791504 1.039622 7.8427088 6.9551203 -410.42046 0 1593000 -410.42046 -410.42046 1.8714408 4.108774 -1.6395159 3.1450642 -410.42046 0 1593100 -410.42046 -410.42046 -1.5537201 -2.6246389 -0.49473501 -1.5417864 -410.42046 0 1593200 -410.42046 -410.42046 -0.00089671486 0.0024300742 -0.0019311722 -0.0031890466 -410.42046 0 1593300 -410.42046 -410.42046 -0.00049747026 -0.00091722016 1.5285504e-05 -0.00059047611 -410.42046 0 1593336 -410.42046 -410.42046 -0.001227198 -0.0039857263 0.00030688192 -2.7495085e-06 -410.42046 0 Loop time of 0.845493 on 1 procs for 553 steps with 116 atoms 70.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.416521252 -410.420462485 -410.420462485 Force two-norm initial, final = 0.732683 3.45215e-06 Force max component initial, final = 0.678604 3.4091e-06 Final line search alpha, max atom move = 1 3.4091e-06 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7088 | 0.7088 | 0.7088 | 0.0 | 83.83 Neigh | 0.049663 | 0.049663 | 0.049663 | 0.0 | 5.87 Comm | 0.018252 | 0.018252 | 0.018252 | 0.0 | 2.16 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.0005939 | 0.0005939 | 0.0005939 | 0.0 | 0.07 Other | | 0.06807 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1593336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593336 -410.48761 -410.48761 -157.9546 -80.444817 210.72188 -604.14087 -410.48761 0 1593400 -410.48984 -410.48984 -30.166183 -69.350416 -8.8641446 -12.283989 -410.48984 0 1593500 -410.48988 -410.48988 0.67405936 0.55675802 1.0729511 0.39246898 -410.48988 0 1593600 -410.48988 -410.48988 -0.19935982 0.56586036 -1.2984742 0.13453443 -410.48988 0 1593700 -410.48989 -410.48989 -0.17543014 -0.20775067 -0.17195537 -0.14658438 -410.48989 0 1593800 -410.48989 -410.48989 0.0024229313 0.0041787232 0.0035544127 -0.00046434189 -410.48989 0 1593900 -410.48989 -410.48989 -3.4139687e-05 -0.00053213795 -0.00078757106 0.0012172899 -410.48989 0 1594000 -410.48989 -410.48989 -3.9632262e-06 -5.9707813e-07 3.356348e-06 -1.4648948e-05 -410.48989 0 1594100 -410.48989 -410.48989 9.7728538e-09 -2.3882564e-08 -2.856868e-08 8.1769806e-08 -410.48989 0 1594200 -410.48989 -410.48989 -5.7053199e-09 -7.0464921e-09 -5.1698424e-09 -4.8996252e-09 -410.48989 0 1594300 -410.48989 -410.48989 -1.0358805e-09 -2.7859555e-10 -1.3854796e-09 -1.4435664e-09 -410.48989 0 1594306 -410.48989 -410.48989 1.969191e-10 9.6043392e-10 7.0169416e-10 -1.0713708e-09 -410.48989 0 Loop time of 1.73312 on 1 procs for 970 steps with 116 atoms 58.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.487605915 -410.489885091 -410.489885091 Force two-norm initial, final = 0.582869 1.61588e-12 Force max component initial, final = 0.516799 9.16652e-13 Final line search alpha, max atom move = 1 9.16652e-13 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4831 | 1.4831 | 1.4831 | 0.0 | 85.57 Neigh | 0.034872 | 0.034872 | 0.034872 | 0.0 | 2.01 Comm | 0.053321 | 0.053321 | 0.053321 | 0.0 | 3.08 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.01 Modify | 0.0010471 | 0.0010471 | 0.0010471 | 0.0 | 0.06 Other | | 0.1606 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1594306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594306 -410.53455 -410.53455 -134.1165 -205.999 263.47216 -459.82266 -410.53455 0 1594400 -410.53572 -410.53572 2.6396788 5.0531213 1.5330077 1.3329076 -410.53572 0 1594500 -410.53572 -410.53572 0.044544805 -2.3369633 3.5943688 -1.123771 -410.53572 0 1594600 -410.53572 -410.53572 -0.095237759 -0.27090145 0.17122239 -0.18603422 -410.53572 0 1594700 -410.53572 -410.53572 -0.075345115 -0.097978641 -0.11381744 -0.014239265 -410.53572 0 1594800 -410.53572 -410.53572 -0.0041457848 -0.0050862667 -0.003292475 -0.0040586128 -410.53572 0 1594900 -410.53572 -410.53572 -2.8853906e-06 5.2394344e-06 -4.2407407e-06 -9.6548654e-06 -410.53572 0 1595000 -410.53572 -410.53572 6.6752328e-08 9.770681e-08 3.5822675e-08 6.67275e-08 -410.53572 0 1595100 -410.53572 -410.53572 6.8088086e-09 2.3981275e-09 8.3419203e-09 9.6863778e-09 -410.53572 0 1595155 -410.53572 -410.53572 8.5492255e-10 5.5637237e-10 1.4927752e-09 5.1562005e-10 -410.53572 0 Loop time of 1.57123 on 1 procs for 849 steps with 116 atoms 55.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.534548811 -410.535721941 -410.535721941 Force two-norm initial, final = 0.503098 3.08499e-12 Force max component initial, final = 0.393293 1.27635e-12 Final line search alpha, max atom move = 1 1.27635e-12 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3604 | 1.3604 | 1.3604 | 0.0 | 86.58 Neigh | 0.019668 | 0.019668 | 0.019668 | 0.0 | 1.25 Comm | 0.049106 | 0.049106 | 0.049106 | 0.0 | 3.13 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.01 Modify | 0.00086975 | 0.00086975 | 0.00086975 | 0.0 | 0.06 Other | | 0.141 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1595155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595155 -410.55582 -410.55582 -58.735031 -285.33958 309.46344 -200.32895 -410.55582 0 1595200 -410.5561 -410.5561 0.17128353 3.5183287 -3.9324818 0.92800367 -410.5561 0 1595300 -410.55611 -410.55611 0.83943468 -0.59771861 1.728586 1.3874367 -410.55611 0 1595400 -410.55611 -410.55611 -0.15864262 -0.90482408 1.4004785 -0.97158231 -410.55611 0 1595500 -410.55611 -410.55611 -0.076459986 -0.50246015 0.31450632 -0.041426128 -410.55611 0 1595600 -410.55611 -410.55611 0.079740897 0.058432126 0.096032464 0.0847581 -410.55611 0 1595700 -410.55611 -410.55611 5.831785e-05 0.00071768373 -7.8035246e-05 -0.00046469494 -410.55611 0 1595800 -410.55611 -410.55611 0.00058124021 0.0010848647 -0.00042163486 0.0010804908 -410.55611 0 1595900 -410.55611 -410.55611 1.6282995e-07 3.0542969e-05 3.0172654e-05 -6.0227133e-05 -410.55611 0 1595954 -410.55611 -410.55611 -2.7717303e-08 -1.1172488e-08 -3.9175971e-08 -3.2803449e-08 -410.55611 0 Loop time of 1.07134 on 1 procs for 799 steps with 116 atoms 69.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.555816202 -410.55611438 -410.55611438 Force two-norm initial, final = 0.403089 5.0269e-11 Force max component initial, final = 0.26466 3.34935e-11 Final line search alpha, max atom move = 1 3.34935e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93707 | 0.93707 | 0.93707 | 0.0 | 87.47 Neigh | 0.016333 | 0.016333 | 0.016333 | 0.0 | 1.52 Comm | 0.020936 | 0.020936 | 0.020936 | 0.0 | 1.95 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00074601 | 0.00074601 | 0.00074601 | 0.0 | 0.07 Other | | 0.09612 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 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 : 1595954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595954 -410.55272 -410.55272 7.0721207 -345.32572 330.60912 35.932957 -410.55272 0 1596000 -410.55283 -410.55283 -2.2567566 -1.2615382 -8.4208425 2.9121109 -410.55283 0 1596100 -410.55283 -410.55283 0.39003723 0.61675592 0.0070217685 0.54633399 -410.55283 0 1596200 -410.55283 -410.55283 0.013330732 0.026812771 0.0063808638 0.0067985623 -410.55283 0 1596300 -410.55283 -410.55283 -1.4179585e-05 0.0003064425 0.00086089844 -0.0012098797 -410.55283 0 1596400 -410.55283 -410.55283 6.1520589e-08 2.7054076e-07 -8.7480652e-08 1.5016612e-09 -410.55283 0 1596500 -410.55283 -410.55283 -4.2090098e-09 -3.8810287e-10 -2.048579e-09 -1.0190347e-08 -410.55283 0 1596536 -410.55283 -410.55283 -1.6552129e-09 3.1230041e-09 -1.0015402e-09 -7.0871026e-09 -410.55283 0 Loop time of 0.809584 on 1 procs for 582 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.552719488 -410.552826746 -410.552826746 Force two-norm initial, final = 0.410437 6.91799e-12 Force max component initial, final = 0.295317 6.06069e-12 Final line search alpha, max atom move = 1 6.06069e-12 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71269 | 0.71269 | 0.71269 | 0.0 | 88.03 Neigh | 0.0045016 | 0.0045016 | 0.0045016 | 0.0 | 0.56 Comm | 0.015225 | 0.015225 | 0.015225 | 0.0 | 1.88 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00051141 | 0.00051141 | 0.00051141 | 0.0 | 0.06 Other | | 0.07656 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 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 : 1596536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596536 -410.53034 -410.53034 66.873759 -373.98601 341.38246 233.22483 -410.53034 0 1596600 -410.53071 -410.53071 3.3280616 7.1742752 3.6329086 -0.82299912 -410.53071 0 1596700 -410.53072 -410.53072 0.042667479 -0.17461722 -0.91898454 1.2216042 -410.53072 0 1596800 -410.53072 -410.53072 0.35643079 0.2757418 0.06922298 0.72432759 -410.53072 0 1596900 -410.53072 -410.53072 -0.2325328 -0.32408743 -0.134673 -0.23883798 -410.53072 0 1597000 -410.53072 -410.53072 -0.0012399203 -0.00036302058 -0.0014920834 -0.001864657 -410.53072 0 1597100 -410.53072 -410.53072 -4.4992194e-05 7.2931131e-05 -0.00019959228 -8.3154299e-06 -410.53072 0 1597200 -410.53072 -410.53072 5.7714787e-08 2.9650424e-08 2.0564034e-07 -6.2146399e-08 -410.53072 0 1597300 -410.53072 -410.53072 -6.1671744e-09 -1.3523559e-08 -2.7861572e-08 2.2883608e-08 -410.53072 0 1597400 -410.53072 -410.53072 -2.5162757e-09 4.3573912e-09 -1.2543126e-08 6.3690789e-10 -410.53072 0 1597456 -410.53072 -410.53072 -1.9357558e-09 -3.3107466e-09 -1.5514711e-09 -9.4504961e-10 -410.53072 0 Loop time of 1.80573 on 1 procs for 920 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.530340552 -410.530717175 -410.530717175 Force two-norm initial, final = 0.481402 3.36536e-12 Force max component initial, final = 0.319829 2.83239e-12 Final line search alpha, max atom move = 1 2.83239e-12 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6015 | 1.6015 | 1.6015 | 0.0 | 88.69 Neigh | 0.010245 | 0.010245 | 0.010245 | 0.0 | 0.57 Comm | 0.037094 | 0.037094 | 0.037094 | 0.0 | 2.05 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.01 Modify | 0.00088167 | 0.00088167 | 0.00088167 | 0.0 | 0.05 Other | | 0.1558 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1597456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597456 -410.55865 -410.55865 -82.652133 -10.618853 46.955214 -284.29276 -410.55865 0 1597500 -410.55906 -410.55906 -3.8630094 28.08303 -22.985186 -16.686872 -410.55906 0 1597600 -410.55907 -410.55907 2.2859602 4.3638045 2.3959073 0.098168897 -410.55907 0 1597700 -410.55907 -410.55907 -0.14932325 -0.082259964 -0.12737232 -0.23833746 -410.55907 0 1597800 -410.55907 -410.55907 -0.041461181 -0.018151778 -0.024427202 -0.081804562 -410.55907 0 1597900 -410.55907 -410.55907 5.631674e-06 -1.5340838e-05 2.7589393e-05 4.6464676e-06 -410.55907 0 1597908 -410.55907 -410.55907 7.6666442e-06 -6.1676788e-05 -0.00012917216 0.00021384888 -410.55907 0 Loop time of 0.844114 on 1 procs for 452 steps with 116 atoms 59.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.558646762 -410.559070874 -410.559070874 Force two-norm initial, final = 0.25902 2.22861e-07 Force max component initial, final = 0.243136 1.82906e-07 Final line search alpha, max atom move = 1 1.82906e-07 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74257 | 0.74257 | 0.74257 | 0.0 | 87.97 Neigh | 0.015244 | 0.015244 | 0.015244 | 0.0 | 1.81 Comm | 0.039226 | 0.039226 | 0.039226 | 0.0 | 4.65 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.01 Modify | 0.00049925 | 0.00049925 | 0.00049925 | 0.0 | 0.06 Other | | 0.04646 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 32 Dangerous builds = 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 : 1597908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597908 -410.5274 -410.5274 93.529971 -387.17361 350.25153 317.512 -410.5274 0 1598000 -410.52801 -410.52801 -9.8698138 -8.1684607 -16.521992 -4.918989 -410.52801 0 1598100 -410.52801 -410.52801 -0.81027814 -0.74712464 -0.57323763 -1.1104721 -410.52801 0 1598200 -410.52801 -410.52801 0.35639426 0.047512731 1.0590357 -0.037365621 -410.52801 0 1598300 -410.52801 -410.52801 0.1632008 0.17632555 -0.062967709 0.37624455 -410.52801 0 1598400 -410.52801 -410.52801 0.0045796341 0.0022030454 0.0061889031 0.0053469538 -410.52801 0 1598500 -410.52801 -410.52801 0.00030933603 -0.00016750115 0.00081684541 0.00027866385 -410.52801 0 1598600 -410.52801 -410.52801 1.7595211e-05 0.00014346548 -0.00014166843 5.0988586e-05 -410.52801 0 1598656 -410.52801 -410.52801 5.656641e-08 -2.5765282e-07 -8.5262679e-08 5.1261473e-07 -410.52801 0 Loop time of 1.04788 on 1 procs for 748 steps with 116 atoms 74.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.527397938 -410.528006971 -410.528006971 Force two-norm initial, final = 0.530161 3.35277e-09 Force max component initial, final = 0.331102 6.44144e-10 Final line search alpha, max atom move = 1 6.44144e-10 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89648 | 0.89648 | 0.89648 | 0.0 | 85.55 Neigh | 0.025567 | 0.025567 | 0.025567 | 0.0 | 2.44 Comm | 0.022694 | 0.022694 | 0.022694 | 0.0 | 2.17 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00079823 | 0.00079823 | 0.00079823 | 0.0 | 0.08 Other | | 0.1022 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19530 ave 19530 max 19530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19530 Ave neighs/atom = 168.362 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 : 1598656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598656 -410.48899 -410.48899 115.91212 -362.40053 317.10452 393.03236 -410.48899 0 1598700 -410.48979 -410.48979 3.2351779 -1.3201816 -1.098548 12.124263 -410.48979 0 1598800 -410.48982 -410.48982 -3.8514109 -5.5166599 -2.877357 -3.1602159 -410.48982 0 1598900 -410.48982 -410.48982 0.084381562 0.102577 0.43765218 -0.28708449 -410.48982 0 1599000 -410.48982 -410.48982 0.027471714 -0.065819044 0.027275056 0.12095913 -410.48982 0 1599100 -410.48982 -410.48982 0.00060075809 -0.0010614581 -0.0001511031 0.0030148354 -410.48982 0 1599111 -410.48982 -410.48982 -2.2489838e-05 4.2227888e-05 -0.00010696422 -2.7331838e-06 -410.48982 0 Loop time of 0.435221 on 1 procs for 455 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.488987913 -410.489816413 -410.489816413 Force two-norm initial, final = 0.542675 1.70282e-07 Force max component initial, final = 0.336136 9.14692e-08 Final line search alpha, max atom move = 1 9.14692e-08 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36616 | 0.36616 | 0.36616 | 0.0 | 84.13 Neigh | 0.01943 | 0.01943 | 0.01943 | 0.0 | 4.46 Comm | 0.012649 | 0.012649 | 0.012649 | 0.0 | 2.91 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00042439 | 0.00042439 | 0.00042439 | 0.0 | 0.10 Other | | 0.03646 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 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 : 1599111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599111 -410.44941 -410.44941 122.48701 -316.09412 275.57949 407.97566 -410.44941 0 1599200 -410.45028 -410.45028 5.0344336 -9.3518556 24.658695 -0.20353836 -410.45028 0 1599300 -410.45028 -410.45028 0.30106168 0.98951937 0.011731275 -0.098065607 -410.45028 0 1599400 -410.45029 -410.45029 0.12155066 0.02776743 0.19847498 0.13840958 -410.45029 0 1599500 -410.45029 -410.45029 0.040065189 0.031411488 0.048953033 0.039831046 -410.45029 0 1599600 -410.45029 -410.45029 0.00016769966 -0.0008535599 0.0012370988 0.00011956007 -410.45029 0 1599700 -410.45029 -410.45029 2.2504573e-05 3.3986242e-05 3.0833655e-05 2.6938214e-06 -410.45029 0 1599800 -410.45029 -410.45029 -1.6026925e-08 -8.0797765e-09 -1.4560843e-08 -2.5440157e-08 -410.45029 0 1599900 -410.45029 -410.45029 -4.6709615e-09 -6.7598473e-10 -4.6550973e-09 -8.6818026e-09 -410.45029 0 1599933 -410.45029 -410.45029 1.1990329e-09 6.8684257e-10 2.979015e-09 -6.8758887e-11 -410.45029 0 Loop time of 1.04086 on 1 procs for 822 steps with 116 atoms 78.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.449407905 -410.4502851 -410.4502851 Force two-norm initial, final = 0.513102 3.59557e-12 Force max component initial, final = 0.348946 2.54783e-12 Final line search alpha, max atom move = 1 2.54783e-12 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9141 | 0.9141 | 0.9141 | 0.0 | 87.82 Neigh | 0.018323 | 0.018323 | 0.018323 | 0.0 | 1.76 Comm | 0.035808 | 0.035808 | 0.035808 | 0.0 | 3.44 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00082874 | 0.00082874 | 0.00082874 | 0.0 | 0.08 Other | | 0.07164 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 38 Dangerous builds = 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 : 1599933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599933 -410.41334 -410.41334 96.915528 -257.86679 212.00483 336.60854 -410.41334 0 1600000 -410.41399 -410.41399 -8.4571222 48.514157 -57.868725 -16.016798 -410.41399 0 1600100 -410.414 -410.414 -1.166001 -1.6141815 -1.2383601 -0.64546138 -410.414 0 1600200 -410.414 -410.414 -0.2359841 0.21069017 -0.12887476 -0.78976772 -410.414 0 1600300 -410.414 -410.414 -0.0028467332 -0.025568458 0.082733209 -0.06570495 -410.414 0 1600400 -410.414 -410.414 -0.0008246956 0.002559819 -0.0089676328 0.003933727 -410.414 0 1600500 -410.414 -410.414 0.0041748003 0.0020365571 0.0056233014 0.0048645425 -410.414 0 1600600 -410.414 -410.414 -0.00011710784 -0.00015645603 -6.7369675e-05 -0.00012749781 -410.414 0 1600623 -410.414 -410.414 -2.8638436e-05 -1.8075245e-05 -3.4891775e-05 -3.2948288e-05 -410.414 0 Loop time of 0.916075 on 1 procs for 690 steps with 116 atoms 72.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.413337345 -410.414000758 -410.414000758 Force two-norm initial, final = 0.41774 4.50313e-08 Force max component initial, final = 0.287932 2.98453e-08 Final line search alpha, max atom move = 1 2.98453e-08 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79976 | 0.79976 | 0.79976 | 0.0 | 87.30 Neigh | 0.011483 | 0.011483 | 0.011483 | 0.0 | 1.25 Comm | 0.031276 | 0.031276 | 0.031276 | 0.0 | 3.41 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00068235 | 0.00068235 | 0.00068235 | 0.0 | 0.07 Other | | 0.07275 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 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 : 1600623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600623 -410.3844 -410.3844 68.001152 -143.31447 136.8652 210.45273 -410.3844 0 1600700 -410.38477 -410.38477 -0.71470249 -0.98048373 -1.1434244 -0.02019936 -410.38477 0 1600800 -410.38477 -410.38477 -1.6216841 0.90509818 -2.4085193 -3.3616313 -410.38477 0 1600900 -410.38477 -410.38477 -0.45177638 0.29294911 -0.96248774 -0.68579053 -410.38477 0 1601000 -410.38477 -410.38477 -0.16660765 -0.13082197 0.0079054048 -0.37690637 -410.38477 0 1601100 -410.38477 -410.38477 0.0011096638 0.024689395 0.0037385529 -0.025098957 -410.38477 0 1601169 -410.38477 -410.38477 0.060154734 0.06133852 0.062937094 0.056188587 -410.38477 0 Loop time of 0.663528 on 1 procs for 546 steps with 116 atoms 79.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.384398007 -410.384771684 -410.384771684 Force two-norm initial, final = 0.259316 0.000102214 Force max component initial, final = 0.180035 5.38407e-05 Final line search alpha, max atom move = 1 5.38407e-05 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58669 | 0.58669 | 0.58669 | 0.0 | 88.42 Neigh | 0.016043 | 0.016043 | 0.016043 | 0.0 | 2.42 Comm | 0.014965 | 0.014965 | 0.014965 | 0.0 | 2.26 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.0005064 | 0.0005064 | 0.0005064 | 0.0 | 0.08 Other | | 0.04522 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 1601169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601169 -410.36591 -410.36591 64.023277 -22.060756 82.784191 131.3464 -410.36591 0 1601200 -410.36606 -410.36606 -3.2062907 -19.631347 13.660107 -3.647632 -410.36606 0 1601300 -410.36607 -410.36607 -1.4341486 -0.54133496 -2.388123 -1.3729878 -410.36607 0 1601400 -410.36607 -410.36607 -0.26206776 -0.34317659 -0.061414098 -0.38161261 -410.36607 0 1601500 -410.36607 -410.36607 0.013000584 -0.01500707 0.012063691 0.041945132 -410.36607 0 1601600 -410.36607 -410.36607 -0.0096972423 -0.0012464892 -0.013120063 -0.014725175 -410.36607 0 1601700 -410.36607 -410.36607 -1.7965787e-06 -4.729519e-05 5.7743352e-05 -1.5837898e-05 -410.36607 0 1601800 -410.36607 -410.36607 -2.9955401e-08 1.7501638e-08 -9.6527215e-08 -1.0840627e-08 -410.36607 0 1601831 -410.36607 -410.36607 1.9936512e-08 1.8628979e-08 2.5314579e-08 1.586598e-08 -410.36607 0 Loop time of 1.20573 on 1 procs for 662 steps with 116 atoms 53.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.36591005 -410.366067073 -410.366067073 Force two-norm initial, final = 0.144471 3.64055e-11 Force max component initial, final = 0.11237 2.1658e-11 Final line search alpha, max atom move = 1 2.1658e-11 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0117 | 1.0117 | 1.0117 | 0.0 | 83.91 Neigh | 0.022695 | 0.022695 | 0.022695 | 0.0 | 1.88 Comm | 0.057699 | 0.057699 | 0.057699 | 0.0 | 4.79 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.01 Modify | 0.00061893 | 0.00061893 | 0.00061893 | 0.0 | 0.05 Other | | 0.1129 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 1601831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601831 -410.35866 -410.35866 24.213275 4.2776091 25.846919 42.515297 -410.35866 0 1601900 -410.35869 -410.35869 0.14449457 0.23498235 0.087331398 0.11116995 -410.35869 0 1602000 -410.35869 -410.35869 0.03346283 -0.017393066 0.13842761 -0.020646054 -410.35869 0 1602100 -410.35869 -410.35869 0.0024787106 0.0040575032 0.0079581144 -0.0045794859 -410.35869 0 1602200 -410.35869 -410.35869 0.0057779378 0.0065215754 0.0064272727 0.0043849653 -410.35869 0 1602300 -410.35869 -410.35869 4.8343486e-08 6.1834159e-08 1.0757814e-07 -2.4381843e-08 -410.35869 0 1602348 -410.35869 -410.35869 -9.6240933e-09 1.5041897e-09 9.2133453e-09 -3.9589815e-08 -410.35869 0 Loop time of 0.846387 on 1 procs for 517 steps with 116 atoms 65.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.35866228 -410.358685524 -410.358685524 Force two-norm initial, final = 0.0481748 3.54138e-11 Force max component initial, final = 0.0363749 3.38721e-11 Final line search alpha, max atom move = 1 3.38721e-11 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71593 | 0.71593 | 0.71593 | 0.0 | 84.59 Neigh | 0.0043039 | 0.0043039 | 0.0043039 | 0.0 | 0.51 Comm | 0.031549 | 0.031549 | 0.031549 | 0.0 | 3.73 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00061083 | 0.00061083 | 0.00061083 | 0.0 | 0.07 Other | | 0.09384 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1602348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602348 -410.36148 -410.36148 -14.855492 11.391353 -22.924744 -33.033084 -410.36148 0 1602400 -410.3615 -410.3615 0.3174027 0.42748017 0.66639253 -0.1416646 -410.3615 0 1602500 -410.3615 -410.3615 -0.63216072 -0.59418813 -0.78027548 -0.52201856 -410.3615 0 1602600 -410.3615 -410.3615 0.042244964 0.047092836 0.19699419 -0.11735213 -410.3615 0 1602700 -410.3615 -410.3615 -0.0084043774 -0.030121196 -0.091622992 0.096531055 -410.3615 0 1602800 -410.3615 -410.3615 0.0040722069 -0.0089096602 0.01196828 0.0091580005 -410.3615 0 1602900 -410.3615 -410.3615 6.4422099e-05 6.4656004e-05 7.1737136e-05 5.6873157e-05 -410.3615 0 1603000 -410.3615 -410.3615 1.6368778e-07 2.7798412e-07 1.1686541e-06 -9.5557485e-07 -410.3615 0 1603032 -410.3615 -410.3615 6.462079e-08 9.2560174e-08 -4.4707464e-07 5.4837683e-07 -410.3615 0 Loop time of 0.919818 on 1 procs for 684 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.361478462 -410.361497634 -410.361497634 Force two-norm initial, final = 0.0399247 1.154e-09 Force max component initial, final = 0.0282627 4.69184e-10 Final line search alpha, max atom move = 1 4.69184e-10 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80325 | 0.80325 | 0.80325 | 0.0 | 87.33 Neigh | 0.0042281 | 0.0042281 | 0.0042281 | 0.0 | 0.46 Comm | 0.020788 | 0.020788 | 0.020788 | 0.0 | 2.26 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00077558 | 0.00077558 | 0.00077558 | 0.0 | 0.08 Other | | 0.09062 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1603032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603032 -410.37517 -410.37517 -82.446119 14.088254 -92.321582 -169.10503 -410.37517 0 1603100 -410.37533 -410.37533 -3.5895158 2.7911615 -3.5143399 -10.045369 -410.37533 0 1603200 -410.37533 -410.37533 0.035561259 0.33792126 -0.73645356 0.50521608 -410.37533 0 1603300 -410.37533 -410.37533 -0.015988036 0.0010684516 0.026546216 -0.075578776 -410.37533 0 1603400 -410.37533 -410.37533 0.00037072368 -0.00068179851 0.0031705264 -0.0013765569 -410.37533 0 1603500 -410.37533 -410.37533 -6.5347242e-08 -2.9696285e-07 -4.5252546e-07 5.5344659e-07 -410.37533 0 1603598 -410.37533 -410.37533 3.0464272e-08 4.8489397e-08 1.8185282e-08 2.4718138e-08 -410.37533 0 Loop time of 0.977549 on 1 procs for 566 steps with 116 atoms 67.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.375167591 -410.375331529 -410.375331529 Force two-norm initial, final = 0.17301 4.94589e-11 Force max component initial, final = 0.144682 4.14828e-11 Final line search alpha, max atom move = 1 4.14828e-11 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83807 | 0.83807 | 0.83807 | 0.0 | 85.73 Neigh | 0.011963 | 0.011963 | 0.011963 | 0.0 | 1.22 Comm | 0.034798 | 0.034798 | 0.034798 | 0.0 | 3.56 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.01 Modify | 0.00069332 | 0.00069332 | 0.00069332 | 0.0 | 0.07 Other | | 0.09193 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1603598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603598 -410.39938 -410.39938 -105.91964 100.7957 -153.71895 -264.83569 -410.39938 0 1603600 -410.39941 -410.39941 -29.205711 -58.81238 -41.871287 13.066535 -410.39941 0 1603700 -410.39976 -410.39976 -0.40331022 -1.4057739 0.76134498 -0.56550174 -410.39976 0 1603800 -410.39977 -410.39977 0.79973729 0.94735636 0.58892758 0.86292793 -410.39977 0 1603900 -410.39977 -410.39977 0.056469493 0.058664943 0.0028413497 0.10790219 -410.39977 0 1603962 -410.39977 -410.39977 -0.00016018805 -0.031084609 0.034069804 -0.0034657585 -410.39977 0 Loop time of 0.524357 on 1 procs for 364 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.399376994 -410.399765654 -410.399765654 Force two-norm initial, final = 0.286631 3.96874e-05 Force max component initial, final = 0.226572 2.91466e-05 Final line search alpha, max atom move = 1 2.91466e-05 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45527 | 0.45527 | 0.45527 | 0.0 | 86.83 Neigh | 0.017119 | 0.017119 | 0.017119 | 0.0 | 3.26 Comm | 0.012651 | 0.012651 | 0.012651 | 0.0 | 2.41 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 0.09 Other | | 0.03878 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 32 Dangerous builds = 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 : 1603962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603962 -410.43102 -410.43102 -95.11725 235.24274 -200.87011 -319.72438 -410.43102 0 1604000 -410.43157 -410.43157 -20.189566 -14.264633 -46.110188 -0.19387787 -410.43157 0 1604100 -410.43161 -410.43161 2.3998662 -1.5375304 6.1834366 2.5536925 -410.43161 0 1604200 -410.43161 -410.43161 1.4456006 0.29974754 0.95230507 3.0847491 -410.43161 0 1604300 -410.43161 -410.43161 0.23415229 0.15475958 0.066952937 0.48074436 -410.43161 0 1604400 -410.43161 -410.43161 -0.0029721062 0.010960494 0.10964493 -0.12952174 -410.43161 0 1604500 -410.43161 -410.43161 0.00037237725 -0.0016004102 0.00033873578 0.0023788062 -410.43161 0 1604600 -410.43161 -410.43161 1.3472669e-07 1.5016303e-06 1.1459125e-05 -1.2556575e-05 -410.43161 0 1604614 -410.43161 -410.43161 -5.6444755e-06 -6.5197426e-06 -4.0476735e-06 -6.3660103e-06 -410.43161 0 Loop time of 0.919314 on 1 procs for 652 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.431020645 -410.43161315 -410.43161315 Force two-norm initial, final = 0.391952 8.61762e-09 Force max component initial, final = 0.273508 5.57581e-09 Final line search alpha, max atom move = 1 5.57581e-09 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76018 | 0.76018 | 0.76018 | 0.0 | 82.69 Neigh | 0.041282 | 0.041282 | 0.041282 | 0.0 | 4.49 Comm | 0.022998 | 0.022998 | 0.022998 | 0.0 | 2.50 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.00074029 | 0.00074029 | 0.00074029 | 0.0 | 0.08 Other | | 0.09396 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 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 : 1604614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604614 -410.46647 -410.46647 -101.1612 296.30262 -249.01687 -350.76935 -410.46647 0 1604700 -410.46721 -410.46721 2.3973068 15.459116 -6.2100112 -2.0571848 -410.46721 0 1604800 -410.46721 -410.46721 -0.57626051 -0.49264351 -0.38487068 -0.85126734 -410.46721 0 1604900 -410.46721 -410.46721 -0.21359563 -0.23316786 -0.07005715 -0.33756186 -410.46721 0 1605000 -410.46721 -410.46721 -0.048596958 -0.20745132 -0.056911253 0.1185717 -410.46721 0 1605100 -410.46721 -410.46721 0.0010989931 0.0011523308 0.0016232909 0.00052135761 -410.46721 0 1605200 -410.46721 -410.46721 7.7658646e-05 6.2748003e-05 -0.00015934781 0.00032957574 -410.46721 0 1605299 -410.46721 -410.46721 -2.5600489e-08 7.2794098e-08 3.5681971e-08 -1.8527754e-07 -410.46721 0 Loop time of 1.32716 on 1 procs for 685 steps with 116 atoms 55.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.466469059 -410.46721271 -410.46721271 Force two-norm initial, final = 0.45859 5.40566e-10 Force max component initial, final = 0.300042 1.58498e-10 Final line search alpha, max atom move = 1 1.58498e-10 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1326 | 1.1326 | 1.1326 | 0.0 | 85.34 Neigh | 0.050674 | 0.050674 | 0.050674 | 0.0 | 3.82 Comm | 0.050039 | 0.050039 | 0.050039 | 0.0 | 3.77 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.0007627 | 0.0007627 | 0.0007627 | 0.0 | 0.06 Other | | 0.09296 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1605299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605299 -410.50145 -410.50145 -113.11235 331.65254 -295.69228 -375.29732 -410.50145 0 1605300 -410.50154 -410.50154 179.00292 268.74249 99.684083 168.58219 -410.50154 0 1605400 -410.5023 -410.5023 13.566779 23.266621 8.0215659 9.4121502 -410.5023 0 1605500 -410.5023 -410.5023 -0.31871764 0.23347793 2.8645737 -4.0542046 -410.5023 0 1605600 -410.5023 -410.5023 0.012891192 0.041612552 0.047725371 -0.050664346 -410.5023 0 1605700 -410.5023 -410.5023 -0.00039486679 -0.00044463075 -0.00035192441 -0.00038804522 -410.5023 0 1605800 -410.5023 -410.5023 -4.4319858e-09 5.1298719e-08 2.7364148e-08 -9.1958824e-08 -410.5023 0 1605900 -410.5023 -410.5023 9.887657e-10 4.7866409e-10 5.6090764e-09 -3.1214434e-09 -410.5023 0 1605954 -410.5023 -410.5023 2.0036362e-09 2.6675015e-09 2.4644463e-09 8.7896091e-10 -410.5023 0 Loop time of 1.08794 on 1 procs for 655 steps with 116 atoms 62.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.501446967 -410.502301393 -410.502301393 Force two-norm initial, final = 0.508378 3.33324e-12 Force max component initial, final = 0.320996 2.28063e-12 Final line search alpha, max atom move = 1 2.28063e-12 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9202 | 0.9202 | 0.9202 | 0.0 | 84.58 Neigh | 0.025566 | 0.025566 | 0.025566 | 0.0 | 2.35 Comm | 0.019907 | 0.019907 | 0.019907 | 0.0 | 1.83 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.01 Modify | 0.00070429 | 0.00070429 | 0.00070429 | 0.0 | 0.06 Other | | 0.1214 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 60 Dangerous builds = 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 : 1605954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605954 -410.53159 -410.53159 -97.256472 362.53239 -330.07644 -324.22536 -410.53159 0 1606000 -410.53222 -410.53222 7.9987446 18.459608 -15.281774 20.8184 -410.53222 0 1606100 -410.53227 -410.53227 -1.5105209 -1.7486834 -0.18449911 -2.5983801 -410.53227 0 1606200 -410.53227 -410.53227 0.048250158 -0.22393688 0.023768856 0.3449185 -410.53227 0 1606300 -410.53227 -410.53227 0.098113289 0.10133196 0.13484248 0.058165431 -410.53227 0 1606361 -410.53227 -410.53227 0.032502826 0.088517598 -0.016999535 0.025990416 -410.53227 0 Loop time of 0.91143 on 1 procs for 407 steps with 116 atoms 53.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.531590405 -410.532268551 -410.532268551 Force two-norm initial, final = 0.51092 8.33971e-05 Force max component initial, final = 0.310044 7.56702e-05 Final line search alpha, max atom move = 1 7.56702e-05 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75268 | 0.75268 | 0.75268 | 0.0 | 82.58 Neigh | 0.063396 | 0.063396 | 0.063396 | 0.0 | 6.96 Comm | 0.015143 | 0.015143 | 0.015143 | 0.0 | 1.66 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.01 Modify | 0.013666 | 0.013666 | 0.013666 | 0.0 | 1.50 Other | | 0.06646 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 1606361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606361 -410.55097 -410.55097 -70.417364 367.28139 -352.72724 -225.80625 -410.55097 0 1606400 -410.5513 -410.5513 -3.9483556 -7.1837654 -6.3509578 1.6896562 -410.5513 0 1606500 -410.55132 -410.55132 0.21416042 -0.05326209 0.36373332 0.33201003 -410.55132 0 1606600 -410.55132 -410.55132 0.32149674 -0.53006107 0.72949216 0.76505914 -410.55132 0 1606700 -410.55132 -410.55132 0.08954845 0.16636095 0.028502161 0.07378224 -410.55132 0 1606800 -410.55132 -410.55132 -0.05106877 -0.06207666 -0.29463443 0.20350478 -410.55132 0 1606900 -410.55132 -410.55132 -0.0046838565 -0.0019202576 -0.015951158 0.0038198458 -410.55132 0 1607000 -410.55132 -410.55132 -0.00098034982 -0.00045970369 -0.0033554093 0.00087406354 -410.55132 0 1607100 -410.55132 -410.55132 -3.8467477e-05 -7.3093984e-05 2.1822188e-05 -6.4130635e-05 -410.55132 0 1607167 -410.55132 -410.55132 -7.5197007e-09 -3.0122771e-08 4.9035751e-09 2.6600943e-09 -410.55132 0 Loop time of 0.977801 on 1 procs for 806 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.550966001 -410.551324621 -410.551324621 Force two-norm initial, final = 0.480243 5.07398e-11 Force max component initial, final = 0.314077 2.57491e-11 Final line search alpha, max atom move = 1 2.57491e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82385 | 0.82385 | 0.82385 | 0.0 | 84.26 Neigh | 0.012509 | 0.012509 | 0.012509 | 0.0 | 1.28 Comm | 0.040482 | 0.040482 | 0.040482 | 0.0 | 4.14 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.00094438 | 0.00094438 | 0.00094438 | 0.0 | 0.10 Other | | 0.09984 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 28 Dangerous builds = 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 : 1607167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607167 -410.55306 -410.55306 -17.035646 351.37259 -357.83514 -44.644392 -410.55306 0 1607200 -410.55319 -410.55319 -2.5400617 -1.2310461 -2.2586001 -4.1305389 -410.55319 0 1607300 -410.5532 -410.5532 0.77683958 0.67870162 1.3004941 0.35132304 -410.5532 0 1607400 -410.5532 -410.5532 0.29063246 0.90036563 -0.093310649 0.064842407 -410.5532 0 1607500 -410.5532 -410.5532 0.0032217012 0.043016272 0.0020529324 -0.0354041 -410.5532 0 1607503 -410.5532 -410.5532 -0.00011931077 -0.0017570461 0.0014938223 -9.4708512e-05 -410.5532 0 Loop time of 0.340602 on 1 procs for 336 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 = -410.553062422 -410.55319908 -410.55319908 Force two-norm initial, final = 0.431068 6.66438e-06 Force max component initial, final = 0.305982 1.50195e-06 Final line search alpha, max atom move = 1 1.50195e-06 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29434 | 0.29434 | 0.29434 | 0.0 | 86.42 Neigh | 0.0065329 | 0.0065329 | 0.0065329 | 0.0 | 1.92 Comm | 0.0095305 | 0.0095305 | 0.0095305 | 0.0 | 2.80 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.03 Modify | 0.00037551 | 0.00037551 | 0.00037551 | 0.0 | 0.11 Other | | 0.02974 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 16 Dangerous builds = 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 : 1607503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607503 -410.53274 -410.53274 131.92981 356.8378 -319.85072 358.80235 -410.53274 0 1607600 -410.53333 -410.53333 -1.3428997 -2.1885265 -0.89303022 -0.94714252 -410.53333 0 1607700 -410.53333 -410.53333 -0.52491212 1.322081 -1.0201755 -1.8766419 -410.53333 0 1607800 -410.53333 -410.53333 -0.19834592 -1.2262138 0.44713278 0.18404324 -410.53333 0 1607900 -410.53333 -410.53333 0.098068212 0.70767697 0.594623 -1.0080953 -410.53333 0 1608000 -410.53333 -410.53333 -0.038152583 0.038173005 0.075772253 -0.22840301 -410.53333 0 1608100 -410.53333 -410.53333 -0.022771809 0.014870673 -0.049234804 -0.033951295 -410.53333 0 1608132 -410.53333 -410.53333 -0.011107664 -0.016395101 -0.0081019511 -0.0088259403 -410.53333 0 Loop time of 1.19359 on 1 procs for 629 steps with 116 atoms 54.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.5327434 -410.533331037 -410.533331037 Force two-norm initial, final = 0.518021 2.39867e-05 Force max component initial, final = 0.306804 1.40172e-05 Final line search alpha, max atom move = 1 1.40172e-05 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0715 | 1.0715 | 1.0715 | 0.0 | 89.77 Neigh | 0.018113 | 0.018113 | 0.018113 | 0.0 | 1.52 Comm | 0.03377 | 0.03377 | 0.03377 | 0.0 | 2.83 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.01 Modify | 0.00063777 | 0.00063777 | 0.00063777 | 0.0 | 0.05 Other | | 0.06945 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1608132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608132 -410.48753 -410.48753 169.21313 258.95757 -296.60782 545.28963 -410.48753 0 1608200 -410.48893 -410.48893 33.758122 4.5635174 84.126961 12.583887 -410.48893 0 1608300 -410.48895 -410.48895 -3.3729071 -0.92323855 -8.6069922 -0.58849049 -410.48895 0 1608400 -410.48896 -410.48896 -1.1307137 -1.0693808 -0.58583472 -1.7369256 -410.48896 0 1608500 -410.48896 -410.48896 0.049320841 0.30289958 1.3375005 -1.4924375 -410.48896 0 1608600 -410.48896 -410.48896 0.01712045 0.012071754 0.019114919 0.020174676 -410.48896 0 1608700 -410.48896 -410.48896 -0.0049922893 -0.0047468479 -0.0040744577 -0.0061555624 -410.48896 0 1608745 -410.48896 -410.48896 0.000717787 0.0017236342 -0.00011567617 0.00054540293 -410.48896 0 Loop time of 0.731899 on 1 procs for 613 steps with 116 atoms 79.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.487527088 -410.488956107 -410.488956107 Force two-norm initial, final = 0.592586 1.55944e-06 Force max component initial, final = 0.46631 1.47399e-06 Final line search alpha, max atom move = 1 1.47399e-06 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63284 | 0.63284 | 0.63284 | 0.0 | 86.47 Neigh | 0.032116 | 0.032116 | 0.032116 | 0.0 | 4.39 Comm | 0.016462 | 0.016462 | 0.016462 | 0.0 | 2.25 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00056648 | 0.00056648 | 0.00056648 | 0.0 | 0.08 Other | | 0.04982 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 38 Dangerous builds = 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 : 1608745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608745 -410.41858 -410.41858 206.7399 141.81813 -252.53158 730.93315 -410.41858 0 1608800 -410.4213 -410.4213 12.995801 17.668913 6.9108898 14.407601 -410.4213 0 1608900 -410.42134 -410.42134 0.31033888 0.96328766 -0.3899722 0.35770119 -410.42134 0 1609000 -410.42134 -410.42134 -0.20651758 -0.55165946 0.21705582 -0.28494912 -410.42134 0 1609100 -410.42134 -410.42134 -0.19870341 -0.20275166 -0.20093923 -0.19241935 -410.42134 0 1609200 -410.42134 -410.42134 0.0040422916 0.02498608 0.058849895 -0.0717091 -410.42134 0 1609300 -410.42134 -410.42134 0.002192152 0.0046775405 0.0045126072 -0.0026136915 -410.42134 0 1609400 -410.42134 -410.42134 0.00042968294 0.00048167508 0.00056011272 0.00024726101 -410.42134 0 1609500 -410.42134 -410.42134 3.9300067e-09 1.0680516e-08 -3.7280477e-07 3.7391427e-07 -410.42134 0 1609591 -410.42134 -410.42134 3.1998439e-09 3.0873208e-09 1.8541625e-09 4.6580484e-09 -410.42134 0 Loop time of 1.06079 on 1 procs for 846 steps with 116 atoms 78.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.41858106 -410.421343614 -410.421343614 Force two-norm initial, final = 0.705393 6.07509e-12 Force max component initial, final = 0.625147 3.9831e-12 Final line search alpha, max atom move = 1 3.9831e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91184 | 0.91184 | 0.91184 | 0.0 | 85.96 Neigh | 0.024544 | 0.024544 | 0.024544 | 0.0 | 2.31 Comm | 0.023701 | 0.023701 | 0.023701 | 0.0 | 2.23 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00076056 | 0.00076056 | 0.00076056 | 0.0 | 0.07 Other | | 0.09979 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1609591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609591 -410.32968 -410.32968 273.89294 48.637174 -195.67221 968.71385 -410.32968 0 1609600 -410.33332 -410.33332 -276.03189 138.75965 -593.04581 -373.80951 -410.33332 0 1609700 -410.33425 -410.33425 -2.19678 -10.812173 -0.69858324 4.9204157 -410.33425 0 1609800 -410.33426 -410.33426 -1.337058 -1.5389755 -1.8302072 -0.64199143 -410.33426 0 1609900 -410.33426 -410.33426 0.0896013 -0.1175029 0.3881969 -0.001890096 -410.33426 0 1610000 -410.33426 -410.33426 0.038539143 0.15644247 -0.046344761 0.0055197248 -410.33426 0 1610100 -410.33426 -410.33426 0.0062616218 0.010401461 0.0035684169 0.0048149872 -410.33426 0 1610200 -410.33426 -410.33426 -0.00019759317 -0.00066412445 -0.00094704511 0.00101839 -410.33426 0 1610300 -410.33426 -410.33426 3.5360756e-07 -3.3608888e-05 2.4273667e-05 1.0396044e-05 -410.33426 0 1610377 -410.33426 -410.33426 4.3648818e-08 3.113903e-07 -5.7922556e-08 -1.2252129e-07 -410.33426 0 Loop time of 0.944116 on 1 procs for 786 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.329684803 -410.334263699 -410.334263699 Force two-norm initial, final = 0.890255 2.91803e-10 Force max component initial, final = 0.828643 2.6645e-10 Final line search alpha, max atom move = 1 2.6645e-10 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81566 | 0.81566 | 0.81566 | 0.0 | 86.39 Neigh | 0.036742 | 0.036742 | 0.036742 | 0.0 | 3.89 Comm | 0.023423 | 0.023423 | 0.023423 | 0.0 | 2.48 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.00077534 | 0.00077534 | 0.00077534 | 0.0 | 0.08 Other | | 0.06738 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 83 Dangerous builds = 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 : 1610377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610377 -410.2282 -410.2282 320.54527 -36.478349 -144.07265 1142.1868 -410.2282 0 1610400 -410.23386 -410.23386 2.6131619 0.78835965 30.764908 -23.713782 -410.23386 0 1610500 -410.23426 -410.23426 3.3323132 3.0387733 3.008979 3.9491873 -410.23426 0 1610600 -410.23428 -410.23428 -0.77561692 -0.1093355 -0.79485401 -1.4226612 -410.23428 0 1610700 -410.23428 -410.23428 -0.48654848 0.064610793 -0.38065053 -1.1436057 -410.23428 0 1610800 -410.23428 -410.23428 -0.012319019 -0.011085865 -0.06078019 0.034908999 -410.23428 0 1610900 -410.23428 -410.23428 0.017812306 0.022557776 0.011967781 0.018911363 -410.23428 0 1611000 -410.23428 -410.23428 0.0011977388 0.00026435004 0.0052596539 -0.0019307874 -410.23428 0 1611100 -410.23428 -410.23428 8.1479945e-05 3.9386617e-05 0.00011089973 9.4153487e-05 -410.23428 0 1611200 -410.23428 -410.23428 -2.4380706e-08 3.6536559e-08 -6.1402869e-08 -4.8275808e-08 -410.23428 0 1611300 -410.23428 -410.23428 4.2985008e-09 1.0841903e-08 -2.0994416e-09 4.1530411e-09 -410.23428 0 1611306 -410.23428 -410.23428 -2.1585272e-09 -1.9359602e-09 -3.2413563e-09 -1.2982652e-09 -410.23428 0 Loop time of 0.976384 on 1 procs for 929 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.22820007 -410.234277255 -410.234277255 Force two-norm initial, final = 1.03596 3.95082e-12 Force max component initial, final = 0.977243 2.7742e-12 Final line search alpha, max atom move = 1 2.7742e-12 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84189 | 0.84189 | 0.84189 | 0.0 | 86.23 Neigh | 0.032827 | 0.032827 | 0.032827 | 0.0 | 3.36 Comm | 0.025622 | 0.025622 | 0.025622 | 0.0 | 2.62 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00082684 | 0.00082684 | 0.00082684 | 0.0 | 0.08 Other | | 0.07504 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1611306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611306 -410.12191 -410.12191 411.40736 -41.223275 -44.737997 1320.1834 -410.12191 0 1611400 -410.12967 -410.12967 1.7882004 -1.6877314 -9.8102044 16.862537 -410.12967 0 1611500 -410.12976 -410.12976 2.6095729 3.7620868 1.4081897 2.658442 -410.12976 0 1611600 -410.12976 -410.12976 0.36711327 0.27669018 0.41870598 0.40594363 -410.12976 0 1611700 -410.12976 -410.12976 -0.0033880544 -0.0018827571 -0.0022348898 -0.0060465163 -410.12976 0 1611733 -410.12976 -410.12976 0.00010227071 -6.0843867e-05 2.0410435e-05 0.00034724555 -410.12976 0 Loop time of 0.813059 on 1 procs for 427 steps with 116 atoms 55.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.121907174 -410.129757162 -410.129757162 Force two-norm initial, final = 1.18475 3.15241e-07 Force max component initial, final = 1.12983 2.97109e-07 Final line search alpha, max atom move = 1 2.97109e-07 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6883 | 0.6883 | 0.6883 | 0.0 | 84.66 Neigh | 0.055971 | 0.055971 | 0.055971 | 0.0 | 6.88 Comm | 0.030409 | 0.030409 | 0.030409 | 0.0 | 3.74 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00048184 | 0.00048184 | 0.00048184 | 0.0 | 0.06 Other | | 0.03782 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1611733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611733 -410.01963 -410.01963 365.60425 -154.53688 -49.809348 1301.159 -410.01963 0 1611800 -410.02674 -410.02674 -12.712357 -11.287824 -25.822487 -1.0267594 -410.02674 0 1611900 -410.02683 -410.02683 0.010912595 -1.8404013 -0.46548946 2.3386286 -410.02683 0 1612000 -410.02683 -410.02683 -3.3334267 -2.7426239 -5.4089905 -1.8486656 -410.02683 0 1612100 -410.02683 -410.02683 -0.063744931 -0.047521311 0.076211266 -0.21992475 -410.02683 0 1612200 -410.02683 -410.02683 0.028420947 0.0041772797 0.053022337 0.028063223 -410.02683 0 1612300 -410.02683 -410.02683 0.0011902066 -0.00094006117 0.0036325242 0.00087815674 -410.02683 0 1612400 -410.02683 -410.02683 0.00011165704 -9.3191792e-05 0.00048218828 -5.4025387e-05 -410.02683 0 1612500 -410.02683 -410.02683 -1.6328968e-05 -1.534504e-05 -1.8953278e-05 -1.4688587e-05 -410.02683 0 1612600 -410.02683 -410.02683 -8.4594178e-09 -2.9544749e-09 -2.3064043e-08 6.4026419e-10 -410.02683 0 1612700 -410.02683 -410.02683 -5.0552554e-10 2.7792877e-09 -8.7894794e-10 -3.4169164e-09 -410.02683 0 1612800 -410.02683 -410.02683 1.6078614e-09 4.2079035e-09 1.4741201e-09 -8.5843946e-10 -410.02683 0 1612818 -410.02683 -410.02683 2.4698728e-09 7.1094139e-10 2.0174641e-10 6.4969306e-09 -410.02683 0 Loop time of 1.77224 on 1 procs for 1085 steps with 116 atoms 66.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.019633939 -410.026832726 -410.026832726 Force two-norm initial, final = 1.17387 5.69499e-12 Force max component initial, final = 1.11397 5.56097e-12 Final line search alpha, max atom move = 1 5.56097e-12 Iterations, force evaluations = 1085 2170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4896 | 1.4896 | 1.4896 | 0.0 | 84.05 Neigh | 0.06112 | 0.06112 | 0.06112 | 0.0 | 3.45 Comm | 0.034381 | 0.034381 | 0.034381 | 0.0 | 1.94 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.01 Modify | 0.0011861 | 0.0011861 | 0.0011861 | 0.0 | 0.07 Other | | 0.1857 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 88 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1612818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612818 -409.92278 -409.92278 374.77634 -110.86398 -7.0893121 1242.2823 -409.92278 0 1612900 -409.92937 -409.92937 -1.6899238 -95.935388 81.462785 9.4028319 -409.92937 0 1613000 -409.92942 -409.92942 -0.76345154 3.7260488 -0.12463859 -5.8917648 -409.92942 0 1613100 -409.92943 -409.92943 -1.1373923 -1.8792678 -0.40314871 -1.1297604 -409.92943 0 1613200 -409.92943 -409.92943 -1.9625913 -1.9466871 -1.6649269 -2.2761598 -409.92943 0 1613300 -409.92943 -409.92943 -0.010509717 -0.02572882 -0.029332241 0.02353191 -409.92943 0 1613354 -409.92943 -409.92943 -0.00041896025 -0.0035563334 0.0009809087 0.001318544 -409.92943 0 Loop time of 0.639456 on 1 procs for 536 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.922781683 -409.929426238 -409.929426238 Force two-norm initial, final = 1.11851 5.34878e-06 Force max component initial, final = 1.06391 3.0473e-06 Final line search alpha, max atom move = 1 3.0473e-06 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5234 | 0.5234 | 0.5234 | 0.0 | 81.85 Neigh | 0.039547 | 0.039547 | 0.039547 | 0.0 | 6.18 Comm | 0.019369 | 0.019369 | 0.019369 | 0.0 | 3.03 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.0006237 | 0.0006237 | 0.0006237 | 0.0 | 0.10 Other | | 0.05641 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 72 Dangerous builds = 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 : 1613354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613354 -409.83524 -409.83524 307.09401 -190.80559 -17.836828 1129.9244 -409.83524 0 1613400 -409.84043 -409.84043 -106.62203 -65.799968 -87.464914 -166.60121 -409.84043 0 1613500 -409.84064 -409.84064 9.0151112 -2.3377002 9.4666328 19.916401 -409.84064 0 1613600 -409.84064 -409.84064 0.098195938 0.51374789 -0.16741963 -0.051740447 -409.84064 0 1613700 -409.84064 -409.84064 -0.026624689 -0.060708594 0.084570394 -0.10373587 -409.84064 0 1613800 -409.84064 -409.84064 -0.0040510481 -0.0043300401 -0.0032066106 -0.0046164935 -409.84064 0 1613844 -409.84064 -409.84064 -0.00027914167 -0.00038438553 -0.00020145555 -0.00025158393 -409.84064 0 Loop time of 0.741206 on 1 procs for 490 steps with 116 atoms 83.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.835239956 -409.840642124 -409.840642124 Force two-norm initial, final = 1.02591 4.95093e-07 Force max component initial, final = 0.968018 3.2947e-07 Final line search alpha, max atom move = 1 3.2947e-07 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60203 | 0.60203 | 0.60203 | 0.0 | 81.22 Neigh | 0.048394 | 0.048394 | 0.048394 | 0.0 | 6.53 Comm | 0.019385 | 0.019385 | 0.019385 | 0.0 | 2.62 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.01 Modify | 0.00053334 | 0.00053334 | 0.00053334 | 0.0 | 0.07 Other | | 0.07077 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 87 Dangerous builds = 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 : 1613844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613844 -409.7576 -409.7576 275.91778 -180.48257 -3.2223302 1011.4582 -409.7576 0 1613900 -409.76178 -409.76178 1.9860169 16.360239 -13.729357 3.3271689 -409.76178 0 1614000 -409.76188 -409.76188 -1.8557872 -1.885841 -2.723252 -0.95826871 -409.76188 0 1614100 -409.76188 -409.76188 -1.2639502 -2.4355174 -1.3424846 -0.013848581 -409.76188 0 1614200 -409.76188 -409.76188 -0.084653657 -0.72878241 -0.50655759 0.98137902 -409.76188 0 1614300 -409.76188 -409.76188 -0.045802537 0.11837547 0.15792381 -0.41370689 -409.76188 0 1614400 -409.76188 -409.76188 -0.12541932 -0.17996959 -0.16310454 -0.033183812 -409.76188 0 1614500 -409.76188 -409.76188 0.075602915 0.092589717 0.11913693 0.015082104 -409.76188 0 1614600 -409.76188 -409.76188 -0.0026765425 0.043885204 -0.045178364 -0.006736468 -409.76188 0 1614700 -409.76188 -409.76188 -0.00017429836 -0.00015350855 -0.00024087636 -0.00012851016 -409.76188 0 1614800 -409.76188 -409.76188 -1.2196255e-06 -5.7501069e-06 2.216126e-06 -1.2489562e-07 -409.76188 0 1614900 -409.76188 -409.76188 1.6883812e-07 1.6752643e-07 2.0322975e-07 1.3575818e-07 -409.76188 0 1614967 -409.76188 -409.76188 -5.3291152e-09 -5.355657e-09 3.2332706e-09 -1.3864959e-08 -409.76188 0 Loop time of 2.04862 on 1 procs for 1123 steps with 116 atoms 55.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.757596607 -409.761884681 -409.761884681 Force two-norm initial, final = 0.919006 3.04677e-11 Force max component initial, final = 0.866786 1.18802e-11 Final line search alpha, max atom move = 1 1.18802e-11 Iterations, force evaluations = 1123 2246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7743 | 1.7743 | 1.7743 | 0.0 | 86.61 Neigh | 0.059398 | 0.059398 | 0.059398 | 0.0 | 2.90 Comm | 0.074957 | 0.074957 | 0.074957 | 0.0 | 3.66 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.01 Modify | 0.0011139 | 0.0011139 | 0.0011139 | 0.0 | 0.05 Other | | 0.1386 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 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 : 1614967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614967 -409.69157 -409.69157 258.66763 -150.88396 45.506787 881.38006 -409.69157 0 1615000 -409.69459 -409.69459 15.302394 57.660605 -7.0117798 -4.7416442 -409.69459 0 1615100 -409.69482 -409.69482 0.96680131 11.531044 -9.7875308 1.1568913 -409.69482 0 1615200 -409.69484 -409.69484 -2.2642467 -0.40840752 -1.7687021 -4.6156305 -409.69484 0 1615300 -409.69484 -409.69484 -1.4420466 -0.73655342 -0.30385975 -3.2857265 -409.69484 0 1615400 -409.69484 -409.69484 -0.17730139 -0.56785963 -0.086653988 0.12260944 -409.69484 0 1615500 -409.69484 -409.69484 -0.035283717 0.033003918 -0.027695582 -0.11115949 -409.69484 0 1615600 -409.69484 -409.69484 -0.073956239 -0.003653648 -0.032420757 -0.18579431 -409.69484 0 1615700 -409.69484 -409.69484 0.0010665712 0.0018418668 0.0020589692 -0.00070112232 -409.69484 0 1615800 -409.69484 -409.69484 -0.00014611839 -4.6904841e-05 -0.00015341283 -0.0002380375 -409.69484 0 1615826 -409.69484 -409.69484 5.766163e-07 4.5313674e-06 8.4013501e-07 -3.6416536e-06 -409.69484 0 Loop time of 1.10538 on 1 procs for 859 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.691574156 -409.694839746 -409.694839746 Force two-norm initial, final = 0.800396 1.97424e-08 Force max component initial, final = 0.755524 3.91938e-09 Final line search alpha, max atom move = 1 3.91938e-09 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91285 | 0.91285 | 0.91285 | 0.0 | 82.58 Neigh | 0.060967 | 0.060967 | 0.060967 | 0.0 | 5.52 Comm | 0.037231 | 0.037231 | 0.037231 | 0.0 | 3.37 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.0008502 | 0.0008502 | 0.0008502 | 0.0 | 0.08 Other | | 0.09329 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19523 ave 19523 max 19523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19523 Ave neighs/atom = 168.302 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 : 1615826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615826 -409.63852 -409.63852 206.20242 -124.21756 29.935046 712.88976 -409.63852 0 1615900 -409.64062 -409.64062 39.280403 11.857595 65.966467 40.017147 -409.64062 0 1616000 -409.64067 -409.64067 -0.40833091 -0.6613137 -0.14472611 -0.41895292 -409.64067 0 1616100 -409.64067 -409.64067 -0.34229485 -0.34746225 -0.46710466 -0.21231764 -409.64067 0 1616200 -409.64067 -409.64067 0.0045315741 -0.028782007 0.21116498 -0.16878825 -409.64067 0 1616300 -409.64067 -409.64067 0.064127927 0.093342203 0.15436115 -0.055319575 -409.64067 0 1616302 -409.64067 -409.64067 0.0070971256 -0.0044257797 -0.0060079854 0.031725142 -409.64067 0 Loop time of 0.536287 on 1 procs for 476 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.638519442 -409.640668711 -409.640668711 Force two-norm initial, final = 0.647269 5.24089e-05 Force max component initial, final = 0.611259 2.72006e-05 Final line search alpha, max atom move = 1 2.72006e-05 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4413 | 0.4413 | 0.4413 | 0.0 | 82.29 Neigh | 0.031302 | 0.031302 | 0.031302 | 0.0 | 5.84 Comm | 0.016057 | 0.016057 | 0.016057 | 0.0 | 2.99 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00050592 | 0.00050592 | 0.00050592 | 0.0 | 0.09 Other | | 0.04701 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 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 : 1616302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616302 -409.59788 -409.59788 145.51307 -100.11419 5.9581041 530.69529 -409.59788 0 1616400 -409.59908 -409.59908 -0.23498138 4.215468 1.5351669 -6.455579 -409.59908 0 1616500 -409.59908 -409.59908 0.1567431 -0.23274145 1.9304631 -1.2274924 -409.59908 0 1616600 -409.59908 -409.59908 -0.66702849 -1.1647669 -0.97531682 0.13899829 -409.59908 0 1616700 -409.59908 -409.59908 -0.068120975 -0.13297645 -0.011171 -0.060215474 -409.59908 0 1616800 -409.59908 -409.59908 -0.087659739 -0.07278967 -0.10761096 -0.082578586 -409.59908 0 1616900 -409.59908 -409.59908 -0.060689732 -0.049262927 -0.063542492 -0.069263776 -409.59908 0 1617000 -409.59908 -409.59908 -0.046312972 -0.090680761 -0.035241149 -0.013017007 -409.59908 0 1617100 -409.59908 -409.59908 -3.7934973e-05 -2.1678369e-05 -0.0001328737 4.0747151e-05 -409.59908 0 1617200 -409.59908 -409.59908 2.2671226e-08 -2.6795547e-08 1.3992094e-08 8.0817131e-08 -409.59908 0 1617300 -409.59908 -409.59908 7.5752431e-09 4.1546661e-09 1.9997243e-08 -1.4261803e-09 -409.59908 0 1617400 -409.59908 -409.59908 -9.8837473e-10 5.8917707e-10 1.4366198e-09 -4.990921e-09 -409.59908 0 1617425 -409.59908 -409.59908 7.4492908e-11 -1.9142728e-09 2.1731169e-09 -3.5365306e-11 -409.59908 0 Loop time of 2.1322 on 1 procs for 1123 steps with 116 atoms 58.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.597875316 -409.599078305 -409.599078305 Force two-norm initial, final = 0.482498 2.80719e-12 Force max component initial, final = 0.455138 1.86399e-12 Final line search alpha, max atom move = 1 1.86399e-12 Iterations, force evaluations = 1123 2246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8898 | 1.8898 | 1.8898 | 0.0 | 88.63 Neigh | 0.022308 | 0.022308 | 0.022308 | 0.0 | 1.05 Comm | 0.035285 | 0.035285 | 0.035285 | 0.0 | 1.65 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.01 Modify | 0.0012395 | 0.0012395 | 0.0012395 | 0.0 | 0.06 Other | | 0.1833 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19538 ave 19538 max 19538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19538 Ave neighs/atom = 168.431 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1617425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617425 -409.56964 -409.56964 99.677011 -63.623614 2.0600898 360.59456 -409.56964 0 1617500 -409.5702 -409.5702 -5.1812456 -5.7207252 -0.32625431 -9.4967573 -409.5702 0 1617600 -409.5702 -409.5702 0.14130919 0.15686745 0.40467584 -0.13761573 -409.5702 0 1617700 -409.5702 -409.5702 -0.074170134 0.090038087 -0.32355752 0.011009032 -409.5702 0 1617800 -409.5702 -409.5702 -0.079450933 -0.018474522 -0.14793534 -0.071942939 -409.5702 0 1617900 -409.5702 -409.5702 -1.2790348e-05 -0.00015646294 0.00012479788 -6.7059783e-06 -409.5702 0 1618000 -409.5702 -409.5702 -1.9682341e-08 -4.1818728e-08 1.9139538e-08 -3.6367833e-08 -409.5702 0 1618100 -409.5702 -409.5702 -1.0259687e-08 -1.965887e-08 5.7618143e-09 -1.6882006e-08 -409.5702 0 1618107 -409.5702 -409.5702 2.7010722e-09 3.7136397e-09 6.865555e-10 3.7030214e-09 -409.5702 0 Loop time of 1.22148 on 1 procs for 682 steps with 116 atoms 59.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.569637529 -409.570204258 -409.570204258 Force two-norm initial, final = 0.327339 6.58584e-12 Force max component initial, final = 0.309305 3.18593e-12 Final line search alpha, max atom move = 1 3.18593e-12 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0332 | 1.0332 | 1.0332 | 0.0 | 84.59 Neigh | 0.056953 | 0.056953 | 0.056953 | 0.0 | 4.66 Comm | 0.033092 | 0.033092 | 0.033092 | 0.0 | 2.71 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00074482 | 0.00074482 | 0.00074482 | 0.0 | 0.06 Other | | 0.09736 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 42 Dangerous builds = 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 : 1618107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618107 -409.555 -409.555 50.201864 35.735235 -71.027407 185.89777 -409.555 0 1618200 -409.55516 -409.55516 -0.041625508 -0.53133156 -0.4940748 0.90052984 -409.55516 0 1618300 -409.55516 -409.55516 -0.010432922 0.01621972 -0.044750962 -0.0027675232 -409.55516 0 1618316 -409.55516 -409.55516 -0.050321047 0.011595956 0.021186906 -0.183746 -409.55516 0 Loop time of 0.323885 on 1 procs for 209 steps with 116 atoms 75.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.554997975 -409.555162582 -409.555162582 Force two-norm initial, final = 0.180102 0.000194119 Force max component initial, final = 0.159475 0.000157627 Final line search alpha, max atom move = 1 0.000157627 Iterations, force evaluations = 209 418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28275 | 0.28275 | 0.28275 | 0.0 | 87.30 Neigh | 0.011011 | 0.011011 | 0.011011 | 0.0 | 3.40 Comm | 0.0074673 | 0.0074673 | 0.0074673 | 0.0 | 2.31 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.01 Modify | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.08 Other | | 0.02235 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1618316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618316 -409.55425 -409.55425 -1.8690014 -2.961673 -10.314965 7.6696335 -409.55425 0 1618400 -409.55426 -409.55426 1.4648529 2.8585528 -0.35499903 1.891005 -409.55426 0 1618500 -409.55426 -409.55426 0.23533632 0.33541839 0.5164273 -0.14583672 -409.55426 0 1618600 -409.55426 -409.55426 0.22155398 0.13401064 0.411796 0.11885531 -409.55426 0 1618700 -409.55426 -409.55426 -0.0080192139 0.05362194 0.13423857 -0.21191815 -409.55426 0 1618800 -409.55426 -409.55426 0.0036837765 0.0041921298 0.0026951699 0.0041640297 -409.55426 0 1618900 -409.55426 -409.55426 0.00065630614 0.00070608194 0.0010957693 0.00016706715 -409.55426 0 1619000 -409.55426 -409.55426 2.9708893e-05 4.6347013e-05 1.9049389e-05 2.3730279e-05 -409.55426 0 1619096 -409.55426 -409.55426 2.4689123e-09 1.1380914e-08 -1.1505256e-08 7.5310792e-09 -409.55426 0 Loop time of 1.54075 on 1 procs for 780 steps with 116 atoms 51.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.554247749 -409.554257953 -409.554257953 Force two-norm initial, final = 0.0168009 2.33958e-11 Force max component initial, final = 0.00884937 9.87059e-12 Final line search alpha, max atom move = 1 9.87059e-12 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3746 | 1.3746 | 1.3746 | 0.0 | 89.22 Neigh | 0.0034981 | 0.0034981 | 0.0034981 | 0.0 | 0.23 Comm | 0.037965 | 0.037965 | 0.037965 | 0.0 | 2.46 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00080609 | 0.00080609 | 0.00080609 | 0.0 | 0.05 Other | | 0.1237 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1619096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619096 -409.56687 -409.56687 -48.050086 -47.770448 64.003504 -160.38332 -409.56687 0 1619100 -409.56692 -409.56692 -188.86829 -64.109668 -221.65058 -280.84464 -409.56692 0 1619200 -409.567 -409.567 0.95106747 2.2165763 -0.047767329 0.68439347 -409.567 0 1619300 -409.567 -409.567 0.5626786 0.79846988 0.97130389 -0.081737986 -409.567 0 1619400 -409.567 -409.567 0.14573355 0.1898357 0.44902076 -0.20165582 -409.567 0 1619500 -409.567 -409.567 0.0011375679 -0.019994762 0.0023152773 0.021092188 -409.567 0 1619600 -409.567 -409.567 1.0963619e-05 -6.1723688e-05 0.00010833048 -1.3715937e-05 -409.567 0 1619700 -409.567 -409.567 2.6310221e-08 1.1883203e-07 -3.3574279e-10 -3.9565624e-08 -409.567 0 1619800 -409.567 -409.567 1.7030716e-08 1.4849229e-08 6.6995288e-08 -3.0752368e-08 -409.567 0 1619811 -409.567 -409.567 4.3049717e-08 6.8079614e-08 2.5995896e-08 3.507364e-08 -409.567 0 Loop time of 0.790005 on 1 procs for 715 steps with 116 atoms 81.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.566873874 -409.566997086 -409.566997086 Force two-norm initial, final = 0.159292 6.98453e-11 Force max component initial, final = 0.137595 5.84058e-11 Final line search alpha, max atom move = 1 5.84058e-11 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68237 | 0.68237 | 0.68237 | 0.0 | 86.37 Neigh | 0.010544 | 0.010544 | 0.010544 | 0.0 | 1.33 Comm | 0.03029 | 0.03029 | 0.03029 | 0.0 | 3.83 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.00059533 | 0.00059533 | 0.00059533 | 0.0 | 0.08 Other | | 0.06608 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 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 : 1619811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619811 -409.59349 -409.59349 -86.810826 65.800107 -3.1789381 -323.05365 -409.59349 0 1619900 -409.59395 -409.59395 4.6814423 8.3557745 5.3985581 0.2899944 -409.59395 0 1620000 -409.59395 -409.59395 2.4045547 2.8169399 1.3720386 3.0246856 -409.59395 0 1620100 -409.59396 -409.59396 1.2232636 1.4986289 2.1509142 0.020247565 -409.59396 0 1620200 -409.59396 -409.59396 0.21333068 0.9110306 -0.29936355 0.028324976 -409.59396 0 1620300 -409.59396 -409.59396 0.27428481 0.35797106 0.3651685 0.099714885 -409.59396 0 1620400 -409.59396 -409.59396 0.058762385 0.034092265 0.12967771 0.012517184 -409.59396 0 1620500 -409.59396 -409.59396 0.037695743 -0.07693139 0.1054457 0.084572919 -409.59396 0 1620600 -409.59396 -409.59396 0.005774047 0.0060311661 0.0054448022 0.0058461728 -409.59396 0 1620700 -409.59396 -409.59396 5.5219808e-07 -1.7915126e-06 1.9843421e-06 1.4637647e-06 -409.59396 0 1620800 -409.59396 -409.59396 -2.9713314e-09 -1.9906921e-09 -1.7476462e-08 1.055316e-08 -409.59396 0 1620900 -409.59396 -409.59396 -4.0050691e-09 2.4482071e-09 -4.7045552e-09 -9.7588592e-09 -409.59396 0 1621000 -409.59396 -409.59396 5.6830393e-10 1.2554295e-09 -1.1686471e-09 1.6181293e-09 -409.59396 0 1621023 -409.59396 -409.59396 3.1243736e-10 7.1309575e-10 6.2658832e-10 -4.0237197e-10 -409.59396 0 Loop time of 2.11786 on 1 procs for 1212 steps with 116 atoms 55.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.593486566 -409.593958231 -409.593958231 Force two-norm initial, final = 0.294586 1.45166e-12 Force max component initial, final = 0.277137 6.11652e-13 Final line search alpha, max atom move = 1 6.11652e-13 Iterations, force evaluations = 1212 2424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.857 | 1.857 | 1.857 | 0.0 | 87.69 Neigh | 0.011618 | 0.011618 | 0.011618 | 0.0 | 0.55 Comm | 0.045517 | 0.045517 | 0.045517 | 0.0 | 2.15 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.0012047 | 0.0012047 | 0.0012047 | 0.0 | 0.06 Other | | 0.2023 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1621023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621023 -409.63251 -409.63251 -136.77392 90.11431 -11.879608 -488.55645 -409.63251 0 1621100 -409.63355 -409.63355 7.9479124 17.269641 -3.4026947 9.976791 -409.63355 0 1621200 -409.63358 -409.63358 -7.1356513 -7.6958855 -6.3182975 -7.392771 -409.63358 0 1621300 -409.63358 -409.63358 -0.55362201 -0.89808724 -1.048174 0.28539518 -409.63358 0 1621400 -409.63358 -409.63358 0.009570047 0.022534742 -0.010537521 0.01671292 -409.63358 0 1621500 -409.63358 -409.63358 0.0054153067 -0.0083779872 -0.024167026 0.048790934 -409.63358 0 1621600 -409.63358 -409.63358 -0.03795447 -0.039849993 -0.032947621 -0.041065798 -409.63358 0 1621700 -409.63358 -409.63358 0.0057790683 -0.024981705 0.04643107 -0.0041121598 -409.63358 0 1621746 -409.63358 -409.63358 7.5037991e-05 -0.0040163338 0.0048684664 -0.00062701865 -409.63358 0 Loop time of 0.935599 on 1 procs for 723 steps with 116 atoms 76.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.632506876 -409.633581868 -409.633581868 Force two-norm initial, final = 0.443846 1.15061e-05 Force max component initial, final = 0.419075 4.17553e-06 Final line search alpha, max atom move = 1 4.17553e-06 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78168 | 0.78168 | 0.78168 | 0.0 | 83.55 Neigh | 0.047677 | 0.047677 | 0.047677 | 0.0 | 5.10 Comm | 0.021253 | 0.021253 | 0.021253 | 0.0 | 2.27 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.000669 | 0.000669 | 0.000669 | 0.0 | 0.07 Other | | 0.08417 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19538 ave 19538 max 19538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19538 Ave neighs/atom = 168.431 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 : 1621746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621746 -409.68387 -409.68387 -176.04857 118.90708 -8.9669554 -638.08582 -409.68387 0 1621800 -409.68571 -409.68571 32.670908 25.415388 12.730353 59.866983 -409.68571 0 1621900 -409.68574 -409.68574 2.3848417 0.26963056 3.047493 3.8374014 -409.68574 0 1622000 -409.68574 -409.68574 0.054741839 0.071703592 0.17226822 -0.079746294 -409.68574 0 1622100 -409.68574 -409.68574 -0.0031443248 -0.003420226 -0.003280254 -0.0027324943 -409.68574 0 1622200 -409.68574 -409.68574 -7.0861446e-05 -7.991307e-06 -0.00013198156 -7.2611469e-05 -409.68574 0 1622221 -409.68574 -409.68574 -3.0662275e-07 0.00014497678 5.0834491e-05 -0.00019673114 -409.68574 0 Loop time of 0.457074 on 1 procs for 475 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.683869156 -409.685737189 -409.685737189 Force two-norm initial, final = 0.579814 2.14534e-07 Force max component initial, final = 0.547253 1.68738e-07 Final line search alpha, max atom move = 1 1.68738e-07 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38223 | 0.38223 | 0.38223 | 0.0 | 83.62 Neigh | 0.022836 | 0.022836 | 0.022836 | 0.0 | 5.00 Comm | 0.013484 | 0.013484 | 0.013484 | 0.0 | 2.95 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.03 Modify | 0.00045252 | 0.00045252 | 0.00045252 | 0.0 | 0.10 Other | | 0.03793 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19530 ave 19530 max 19530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19530 Ave neighs/atom = 168.362 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 : 1622221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622221 -409.74767 -409.74767 -248.01528 130.86 -75.157764 -799.74808 -409.74767 0 1622300 -409.75062 -409.75062 -5.871301 -4.3638077 -17.447001 4.1969058 -409.75062 0 1622400 -409.75066 -409.75066 0.11804481 0.18381082 -0.08385297 0.25417658 -409.75066 0 1622500 -409.75066 -409.75066 0.11833712 0.50665323 -0.3273415 0.17569962 -409.75066 0 1622600 -409.75066 -409.75066 -0.2059655 -0.23539841 -0.15733988 -0.22515822 -409.75066 0 1622700 -409.75066 -409.75066 -2.8278965e-05 -0.00011954231 -5.5992097e-05 9.0697512e-05 -409.75066 0 1622724 -409.75066 -409.75066 -8.0005651e-06 -1.0831849e-05 2.5851672e-05 -3.9021518e-05 -409.75066 0 Loop time of 0.959852 on 1 procs for 503 steps with 116 atoms 54.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.747667763 -409.75065565 -409.75065565 Force two-norm initial, final = 0.727295 4.69317e-08 Force max component initial, final = 0.685762 3.3462e-08 Final line search alpha, max atom move = 1 3.3462e-08 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84439 | 0.84439 | 0.84439 | 0.0 | 87.97 Neigh | 0.038065 | 0.038065 | 0.038065 | 0.0 | 3.97 Comm | 0.01527 | 0.01527 | 0.01527 | 0.0 | 1.59 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00058317 | 0.00058317 | 0.00058317 | 0.0 | 0.06 Other | | 0.06145 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 56 Dangerous builds = 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 : 1622724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622724 -409.82358 -409.82358 -247.30673 161.58189 -1.43861 -902.06347 -409.82358 0 1622800 -409.82738 -409.82738 68.432698 46.682557 110.75116 47.864383 -409.82738 0 1622900 -409.82742 -409.82742 -0.22555445 -0.39497067 -0.28485629 0.0031636096 -409.82742 0 1623000 -409.82742 -409.82742 0.57750338 0.31935853 0.65766559 0.75548602 -409.82742 0 1623100 -409.82742 -409.82742 1.1999641 0.67274014 -1.4653746 4.3925267 -409.82742 0 1623200 -409.82742 -409.82742 -0.0026230544 0.025463894 -0.029006527 -0.0043265303 -409.82742 0 1623300 -409.82742 -409.82742 -0.0016884267 -0.0033042091 0.0011912383 -0.0029523092 -409.82742 0 1623400 -409.82742 -409.82742 -2.5738063e-06 -5.9298179e-06 -1.0477026e-06 -7.4389849e-07 -409.82742 0 1623492 -409.82742 -409.82742 -4.3131626e-09 -4.2664649e-08 -2.4770073e-08 5.4495234e-08 -409.82742 0 Loop time of 1.48066 on 1 procs for 768 steps with 116 atoms 57.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.823584353 -409.827421927 -409.827421927 Force two-norm initial, final = 0.819426 6.53888e-11 Force max component initial, final = 0.773284 4.67214e-11 Final line search alpha, max atom move = 1 4.67214e-11 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2282 | 1.2282 | 1.2282 | 0.0 | 82.95 Neigh | 0.066984 | 0.066984 | 0.066984 | 0.0 | 4.52 Comm | 0.040281 | 0.040281 | 0.040281 | 0.0 | 2.72 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00084424 | 0.00084424 | 0.00084424 | 0.0 | 0.06 Other | | 0.1442 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 1623492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623492 -409.91027 -409.91027 -319.35886 142.72535 8.3639601 -1109.1659 -409.91027 0 1623500 -409.91408 -409.91408 39.776271 167.90068 -74.623412 26.051545 -409.91408 0 1623600 -409.9157 -409.9157 -9.9247173 3.6354399 -31.410661 -1.9989306 -409.9157 0 1623700 -409.91573 -409.91573 -0.62277671 0.2741208 -1.163799 -0.9786519 -409.91573 0 1623800 -409.91573 -409.91573 -0.40430872 -0.34180111 -0.93983399 0.068708944 -409.91573 0 1623900 -409.91573 -409.91573 0.00015654513 0.13618527 -0.0072514729 -0.12846416 -409.91573 0 1624000 -409.91573 -409.91573 0.00062556188 0.0016223081 -0.00097708663 0.0012314642 -409.91573 0 1624100 -409.91573 -409.91573 2.4440084e-06 2.3740206e-05 6.7131763e-08 -1.6475312e-05 -409.91573 0 1624200 -409.91573 -409.91573 7.3302329e-08 -1.3865662e-07 4.6333442e-07 -1.0477081e-07 -409.91573 0 1624300 -409.91573 -409.91573 -9.8799893e-09 -1.2413591e-08 1.5109527e-08 -3.2335904e-08 -409.91573 0 1624329 -409.91573 -409.91573 7.3351638e-09 6.0951412e-09 -1.5635762e-08 3.1546112e-08 -409.91573 0 Loop time of 1.47765 on 1 procs for 837 steps with 116 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.910274453 -409.915734375 -409.915734375 Force two-norm initial, final = 0.995601 3.19428e-11 Force max component initial, final = 0.950559 2.70397e-11 Final line search alpha, max atom move = 1 2.70397e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2447 | 1.2447 | 1.2447 | 0.0 | 84.23 Neigh | 0.043874 | 0.043874 | 0.043874 | 0.0 | 2.97 Comm | 0.037825 | 0.037825 | 0.037825 | 0.0 | 2.56 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.0009985 | 0.0009985 | 0.0009985 | 0.0 | 0.07 Other | | 0.1501 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 1624329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624329 -410.00806 -410.00806 -359.67453 103.77982 9.9562639 -1192.7597 -410.00806 0 1624400 -410.01445 -410.01445 17.198258 6.0280981 18.913803 26.652874 -410.01445 0 1624500 -410.01458 -410.01458 -0.37971182 -1.1051661 -0.26779497 0.23382558 -410.01458 0 1624600 -410.01458 -410.01458 -0.18538232 -0.40000458 -0.0040505297 -0.15209183 -410.01458 0 1624700 -410.01458 -410.01458 1.3821062 0.7363873 1.1839056 2.2260258 -410.01458 0 1624800 -410.01458 -410.01458 0.031515356 0.16245575 -0.060552843 -0.0073568353 -410.01458 0 1624900 -410.01458 -410.01458 0.045994804 0.13664986 -0.067696589 0.06903114 -410.01458 0 1625000 -410.01458 -410.01458 0.0014274582 0.0035603231 -0.0092241575 0.009946209 -410.01458 0 1625100 -410.01458 -410.01458 -2.8393827e-05 0.00065145274 -0.00031205978 -0.00042457444 -410.01458 0 1625200 -410.01458 -410.01458 1.1371291e-08 -1.6669019e-07 1.7337298e-07 2.743108e-08 -410.01458 0 1625267 -410.01458 -410.01458 2.1468249e-09 -9.7558708e-09 3.0216728e-09 1.3174673e-08 -410.01458 0 Loop time of 1.13965 on 1 procs for 938 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.008061901 -410.01457773 -410.01457773 Force two-norm initial, final = 1.06777 2.21784e-11 Force max component initial, final = 1.02185 1.12888e-11 Final line search alpha, max atom move = 1 1.12888e-11 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94204 | 0.94204 | 0.94204 | 0.0 | 82.66 Neigh | 0.064052 | 0.064052 | 0.064052 | 0.0 | 5.62 Comm | 0.042253 | 0.042253 | 0.042253 | 0.0 | 3.71 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.02 Modify | 0.00096989 | 0.00096989 | 0.00096989 | 0.0 | 0.09 Other | | 0.09015 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19490 ave 19490 max 19490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19490 Ave neighs/atom = 168.017 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 : 1625267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625267 -410.11357 -410.11357 -328.12769 128.97387 45.381058 -1158.738 -410.11357 0 1625300 -410.11972 -410.11972 109.8106 90.784058 168.06553 70.582202 -410.11972 0 1625400 -410.12012 -410.12012 4.1689412 11.031666 -29.086739 30.561896 -410.12012 0 1625500 -410.12013 -410.12013 0.81042152 1.0197375 0.78703965 0.62448741 -410.12013 0 1625600 -410.12013 -410.12013 -0.0078353083 0.018203571 0.059127337 -0.10083683 -410.12013 0 1625700 -410.12013 -410.12013 -0.001464712 0.0020079968 -0.00085083199 -0.0055513007 -410.12013 0 1625800 -410.12013 -410.12013 -0.00037140266 -0.0001208455 -0.00051985698 -0.0004735055 -410.12013 0 1625900 -410.12013 -410.12013 -1.5259748e-06 -6.8390071e-07 -2.3673425e-06 -1.5266812e-06 -410.12013 0 1625943 -410.12013 -410.12013 9.5754708e-08 1.2103406e-07 7.0111264e-08 9.6118801e-08 -410.12013 0 Loop time of 1.41553 on 1 procs for 676 steps with 116 atoms 51.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.113571482 -410.120128662 -410.120128662 Force two-norm initial, final = 1.04469 1.71276e-10 Force max component initial, final = 0.992332 1.03595e-10 Final line search alpha, max atom move = 1 1.03595e-10 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1429 | 1.1429 | 1.1429 | 0.0 | 80.74 Neigh | 0.069826 | 0.069826 | 0.069826 | 0.0 | 4.93 Comm | 0.05026 | 0.05026 | 0.05026 | 0.0 | 3.55 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00069118 | 0.00069118 | 0.00069118 | 0.0 | 0.05 Other | | 0.1517 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19483 ave 19483 max 19483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19483 Ave neighs/atom = 167.957 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 : 1625943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625943 -410.22058 -410.22058 -304.34725 94.367023 62.283204 -1069.692 -410.22058 0 1626000 -410.22698 -410.22698 -20.72507 28.630729 -87.33307 -3.4728691 -410.22698 0 1626100 -410.22715 -410.22715 -8.3193853 -5.6634936 -11.950264 -7.3443984 -410.22715 0 1626200 -410.22715 -410.22715 0.41871732 0.21195492 1.5674157 -0.52321865 -410.22715 0 1626300 -410.22715 -410.22715 -1.9574896 -2.4645823 -0.24558165 -3.1623048 -410.22715 0 1626400 -410.22715 -410.22715 -0.087138434 -0.16353152 -0.10303738 0.0051535947 -410.22715 0 1626500 -410.22715 -410.22715 -0.00083923838 0.0024520246 -0.0017279917 -0.0032417479 -410.22715 0 1626600 -410.22715 -410.22715 0.00042803677 0.0019260956 -0.00011656982 -0.00052541547 -410.22715 0 1626700 -410.22715 -410.22715 -6.1256446e-08 2.4592828e-08 -8.6964035e-09 -1.9966576e-07 -410.22715 0 1626800 -410.22715 -410.22715 3.837929e-09 1.3359599e-10 1.5227591e-09 9.8574319e-09 -410.22715 0 1626871 -410.22715 -410.22715 1.48662e-08 1.2985039e-09 1.7540008e-08 2.5760089e-08 -410.22715 0 Loop time of 1.29222 on 1 procs for 928 steps with 116 atoms 78.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.220578318 -410.227153067 -410.227153067 Force two-norm initial, final = 0.969484 2.7096e-11 Force max component initial, final = 0.915778 2.20585e-11 Final line search alpha, max atom move = 1 2.20585e-11 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0766 | 1.0766 | 1.0766 | 0.0 | 83.31 Neigh | 0.039028 | 0.039028 | 0.039028 | 0.0 | 3.02 Comm | 0.041773 | 0.041773 | 0.041773 | 0.0 | 3.23 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.0010116 | 0.0010116 | 0.0010116 | 0.0 | 0.08 Other | | 0.1336 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1626871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626871 -410.32509 -410.32509 -275.38813 56.382575 111.97306 -994.52002 -410.32509 0 1626900 -410.3303 -410.3303 19.633274 -15.33647 47.520869 26.715423 -410.3303 0 1627000 -410.33061 -410.33061 13.49106 15.479789 23.300998 1.6923938 -410.33061 0 1627100 -410.33062 -410.33062 1.2709362 3.0713668 1.0848369 -0.34339501 -410.33062 0 1627200 -410.33062 -410.33062 0.80256029 0.20339282 0.4322359 1.7720521 -410.33062 0 1627300 -410.33062 -410.33062 -0.11872446 0.12593913 -0.49076229 0.0086497746 -410.33062 0 1627400 -410.33062 -410.33062 -0.0028723158 -0.0014811309 -0.0054005716 -0.001735245 -410.33062 0 1627500 -410.33062 -410.33062 -6.8788946e-07 -1.219768e-06 -1.1873907e-06 3.4349034e-07 -410.33062 0 1627588 -410.33062 -410.33062 -1.5562561e-08 -2.9011057e-07 2.1805737e-07 2.5365511e-08 -410.33062 0 Loop time of 0.963367 on 1 procs for 717 steps with 116 atoms 79.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.325093535 -410.330616655 -410.330616655 Force two-norm initial, final = 0.905161 3.3093e-10 Force max component initial, final = 0.851141 2.48177e-10 Final line search alpha, max atom move = 1 2.48177e-10 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72834 | 0.72834 | 0.72834 | 0.0 | 75.60 Neigh | 0.073436 | 0.073436 | 0.073436 | 0.0 | 7.62 Comm | 0.050956 | 0.050956 | 0.050956 | 0.0 | 5.29 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 0.08 Other | | 0.1098 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 1627588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627588 -410.41851 -410.41851 -220.9263 2.639663 171.86062 -837.27919 -410.41851 0 1627600 -410.42216 -410.42216 25.621563 86.899046 9.9230402 -19.957396 -410.42216 0 1627700 -410.4229 -410.4229 -2.3246771 2.3974968 -11.249213 1.8776845 -410.4229 0 1627800 -410.42291 -410.42291 -0.58803792 -2.3351706 0.39462365 0.17643314 -410.42291 0 1627900 -410.42291 -410.42291 0.061194482 0.13405928 0.08767385 -0.038149685 -410.42291 0 1628000 -410.42291 -410.42291 -0.004916775 -0.001968743 -0.0083878948 -0.0043936873 -410.42291 0 1628100 -410.42291 -410.42291 -5.7755613e-05 -3.7935867e-05 -7.8087629e-05 -5.7243342e-05 -410.42291 0 1628200 -410.42291 -410.42291 2.5692071e-09 -1.4337702e-08 -6.9334513e-08 9.1379837e-08 -410.42291 0 1628206 -410.42291 -410.42291 -8.2989853e-09 -1.1886517e-08 -1.1268433e-08 -1.7420059e-09 -410.42291 0 Loop time of 0.701396 on 1 procs for 618 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.418507402 -410.422907987 -410.422907987 Force two-norm initial, final = 0.773518 5.90777e-11 Force max component initial, final = 0.716389 1.42073e-11 Final line search alpha, max atom move = 1 1.42073e-11 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5614 | 0.5614 | 0.5614 | 0.0 | 80.04 Neigh | 0.060262 | 0.060262 | 0.060262 | 0.0 | 8.59 Comm | 0.020871 | 0.020871 | 0.020871 | 0.0 | 2.98 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00060439 | 0.00060439 | 0.00060439 | 0.0 | 0.09 Other | | 0.05812 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 98 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1628206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628206 -410.49472 -410.49472 -166.4923 -84.134413 231.09344 -646.43593 -410.49472 0 1628300 -410.4973 -410.4973 3.1372949 8.9396623 1.0334811 -0.56125869 -410.4973 0 1628400 -410.49731 -410.49731 0.59967648 0.91760287 -0.85879554 1.7402221 -410.49731 0 1628500 -410.49731 -410.49731 0.022025459 0.17855774 -0.39661985 0.28413849 -410.49731 0 1628600 -410.49731 -410.49731 -0.11161493 -0.21310526 -0.093483116 -0.028256426 -410.49731 0 1628700 -410.49731 -410.49731 0.00072167148 0.0053644432 0.0028937426 -0.0060931713 -410.49731 0 1628800 -410.49731 -410.49731 0.0001426233 -0.0017864361 0.0023940422 -0.0001797362 -410.49731 0 1628900 -410.49731 -410.49731 4.5783034e-06 1.0631794e-05 1.4037196e-05 -1.093408e-05 -410.49731 0 1629000 -410.49731 -410.49731 3.2911869e-10 -1.2125571e-08 3.2563626e-10 1.2787291e-08 -410.49731 0 1629058 -410.49731 -410.49731 2.48945e-09 9.7438163e-09 -5.0438796e-09 2.7684132e-09 -410.49731 0 Loop time of 1.2351 on 1 procs for 852 steps with 116 atoms 72.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.494718863 -410.497312024 -410.497312024 Force two-norm initial, final = 0.624639 9.85533e-12 Force max component initial, final = 0.552974 8.3337e-12 Final line search alpha, max atom move = 1 8.3337e-12 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0509 | 1.0509 | 1.0509 | 0.0 | 85.09 Neigh | 0.050467 | 0.050467 | 0.050467 | 0.0 | 4.09 Comm | 0.026148 | 0.026148 | 0.026148 | 0.0 | 2.12 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.0008564 | 0.0008564 | 0.0008564 | 0.0 | 0.07 Other | | 0.1065 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 68 Dangerous builds = 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 : 1629058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629058 -410.54722 -410.54722 -151.09036 -214.22942 277.45975 -516.50141 -410.54722 0 1629100 -410.54862 -410.54862 25.27564 67.263357 -15.695733 24.259295 -410.54862 0 1629200 -410.54868 -410.54868 -7.6911147 -8.6644317 7.6134322 -22.022344 -410.54868 0 1629300 -410.54868 -410.54868 -1.1729341 -0.95081368 -0.72569537 -1.8422934 -410.54868 0 1629400 -410.54868 -410.54868 -0.049835323 0.19434496 0.79906237 -1.1429133 -410.54868 0 1629500 -410.54868 -410.54868 0.31249751 1.3400284 -0.12733298 -0.27520285 -410.54868 0 1629600 -410.54868 -410.54868 0.042468752 0.013397362 0.051628582 0.062380313 -410.54868 0 1629700 -410.54868 -410.54868 0.33230668 0.38300579 0.49645352 0.11746073 -410.54868 0 1629800 -410.54868 -410.54868 -0.024602562 -0.026665464 -0.01695772 -0.030184503 -410.54868 0 1629900 -410.54868 -410.54868 0.0020567848 0.00068519548 -0.00078547577 0.0062706348 -410.54868 0 Loop time of 1.78734 on 1 procs for 842 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.547216754 -410.548680958 -410.548680958 Force two-norm initial, final = 0.553224 5.54236e-06 Force max component initial, final = 0.441764 5.36409e-06 Final line search alpha, max atom move = 1 5.36409e-06 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5191 | 1.5191 | 1.5191 | 0.0 | 84.99 Neigh | 0.060118 | 0.060118 | 0.060118 | 0.0 | 3.36 Comm | 0.043189 | 0.043189 | 0.043189 | 0.0 | 2.42 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.01 Modify | 0.00089455 | 0.00089455 | 0.00089455 | 0.0 | 0.05 Other | | 0.1639 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 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 : 1629900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629900 -410.57404 -410.57404 -79.230735 -295.53332 319.92485 -262.08374 -410.57404 0 1630000 -410.57449 -410.57449 -1.9779102 -2.6642142 -1.9347869 -1.3347295 -410.57449 0 1630100 -410.57449 -410.57449 -0.74839558 -0.76726737 -0.44711794 -1.0308014 -410.57449 0 1630200 -410.57449 -410.57449 -0.56532706 -0.31442814 -0.56092361 -0.82062944 -410.57449 0 1630300 -410.5745 -410.5745 -0.21715287 -0.70073518 0.024466006 0.024810577 -410.5745 0 1630400 -410.5745 -410.5745 -0.091887704 -0.053939499 -0.35145576 0.12973214 -410.5745 0 1630500 -410.5745 -410.5745 -0.00046106827 -0.0035495774 -0.00021649645 0.002382869 -410.5745 0 1630600 -410.5745 -410.5745 -0.00047026675 -0.0014835887 -0.000335038 0.00040782646 -410.5745 0 1630700 -410.5745 -410.5745 2.3560323e-09 -2.4859607e-09 4.5587265e-09 4.995331e-09 -410.5745 0 1630800 -410.5745 -410.5745 -8.0740356e-09 -5.0121498e-09 -1.1570328e-08 -7.6396294e-09 -410.5745 0 1630801 -410.5745 -410.5745 4.8667144e-09 3.5617424e-09 1.1717163e-08 -6.7876271e-10 -410.5745 0 Loop time of 1.86153 on 1 procs for 901 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.574038304 -410.574495388 -410.574495388 Force two-norm initial, final = 0.441279 1.47722e-11 Force max component initial, final = 0.2736 1.0017e-11 Final line search alpha, max atom move = 1 1.0017e-11 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5767 | 1.5767 | 1.5767 | 0.0 | 84.70 Neigh | 0.014208 | 0.014208 | 0.014208 | 0.0 | 0.76 Comm | 0.042191 | 0.042191 | 0.042191 | 0.0 | 2.27 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00094581 | 0.00094581 | 0.00094581 | 0.0 | 0.05 Other | | 0.2273 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19566 ave 19566 max 19566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19566 Ave neighs/atom = 168.672 Neighbor list builds = 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 : 1630801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630801 -410.5762 -410.5762 -3.1188714 -353.05045 355.3557 -11.661865 -410.5762 0 1630900 -410.57631 -410.57631 -1.0231297 0.77008684 -1.0708346 -2.7686414 -410.57631 0 1631000 -410.57632 -410.57632 -0.23292006 -0.96601343 0.058956499 0.20829676 -410.57632 0 1631100 -410.57632 -410.57632 -0.014329805 0.094491127 -0.25542446 0.11794392 -410.57632 0 1631159 -410.57632 -410.57632 0.0043481838 0.0078598151 0.010412768 -0.0052280318 -410.57632 0 Loop time of 0.663905 on 1 procs for 358 steps with 116 atoms 51.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.576202498 -410.576315263 -410.576315263 Force two-norm initial, final = 0.42886 3.20467e-05 Force max component initial, final = 0.303881 8.90173e-06 Final line search alpha, max atom move = 1 8.90173e-06 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60841 | 0.60841 | 0.60841 | 0.0 | 91.64 Neigh | 0.0028741 | 0.0028741 | 0.0028741 | 0.0 | 0.43 Comm | 0.022452 | 0.022452 | 0.022452 | 0.0 | 3.38 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.01 Modify | 0.00030732 | 0.00030732 | 0.00030732 | 0.0 | 0.05 Other | | 0.0298 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19562 ave 19562 max 19562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19562 Ave neighs/atom = 168.638 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1631159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631159 -410.55818 -410.55818 54.407287 -385.54472 359.92462 188.84196 -410.55818 0 1631200 -410.55846 -410.55846 38.454533 45.570724 36.024962 33.767912 -410.55846 0 1631300 -410.55847 -410.55847 -4.0561335 -5.881681 -5.2316647 -1.0550549 -410.55847 0 1631367 -410.55847 -410.55847 0.1581852 0.14224019 0.10979168 0.22252374 -410.55847 0 Loop time of 0.209642 on 1 procs for 208 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 = -410.558179325 -410.558471766 -410.558471766 Force two-norm initial, final = 0.48219 0.000280399 Force max component initial, final = 0.329696 0.000190279 Final line search alpha, max atom move = 1 0.000190279 Iterations, force evaluations = 208 416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17422 | 0.17422 | 0.17422 | 0.0 | 83.10 Neigh | 0.011313 | 0.011313 | 0.011313 | 0.0 | 5.40 Comm | 0.0061557 | 0.0061557 | 0.0061557 | 0.0 | 2.94 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.02 Modify | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.09 Other | | 0.01772 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 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 : 1631367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631367 -410.57927 -410.57927 -62.393417 -6.5549623 34.620148 -215.24544 -410.57927 0 1631400 -410.57951 -410.57951 3.0168419 3.6729999 4.4825679 0.8949578 -410.57951 0 1631500 -410.57952 -410.57952 -0.35192605 -1.2315859 -0.6826444 0.85845215 -410.57952 0 1631600 -410.57952 -410.57952 -0.44082739 -2.2466206 1.671409 -0.74727059 -410.57952 0 1631700 -410.57952 -410.57952 0.66427804 0.51337683 0.98787089 0.49158639 -410.57952 0 1631800 -410.57952 -410.57952 -0.078781822 -0.070455611 -0.12823322 -0.03765664 -410.57952 0 1631900 -410.57952 -410.57952 0.0023918002 0.0028996779 0.0019063762 0.0023693465 -410.57952 0 1632000 -410.57952 -410.57952 -8.8435197e-06 -7.1247663e-06 5.8074652e-05 -7.7480445e-05 -410.57952 0 1632023 -410.57952 -410.57952 0.00013506969 0.00018274708 0.00010611184 0.00011635016 -410.57952 0 Loop time of 0.843517 on 1 procs for 656 steps with 116 atoms 73.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.579272184 -410.57951805 -410.57951805 Force two-norm initial, final = 0.196086 2.06947e-07 Force max component initial, final = 0.184073 1.56273e-07 Final line search alpha, max atom move = 1 1.56273e-07 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70591 | 0.70591 | 0.70591 | 0.0 | 83.69 Neigh | 0.013405 | 0.013405 | 0.013405 | 0.0 | 1.59 Comm | 0.066977 | 0.066977 | 0.066977 | 0.0 | 7.94 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.01 Modify | 0.00066566 | 0.00066566 | 0.00066566 | 0.0 | 0.08 Other | | 0.05644 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4284 ave 4284 max 4284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19566 ave 19566 max 19566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19566 Ave neighs/atom = 168.672 Neighbor list builds = 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 : 1632023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632023 -410.5505 -410.5505 85.888069 -397.11435 363.53325 291.24532 -410.5505 0 1632100 -410.55103 -410.55103 1.8290823 -1.3807639 5.6292575 1.2387532 -410.55103 0 1632200 -410.55104 -410.55104 -1.3984407 -1.3378498 -2.3052516 -0.55222083 -410.55104 0 1632300 -410.55104 -410.55104 -0.89221362 -1.1306824 -1.3271863 -0.21877216 -410.55104 0 1632400 -410.55104 -410.55104 -0.0053766193 -0.028987286 0.0039145893 0.008942839 -410.55104 0 1632500 -410.55104 -410.55104 -0.00032122154 -0.00032521778 -0.00032807669 -0.00031037015 -410.55104 0 1632600 -410.55104 -410.55104 -1.1945327e-05 -7.3586887e-06 -1.6976189e-05 -1.1501104e-05 -410.55104 0 1632700 -410.55104 -410.55104 -9.1906443e-09 -1.218526e-08 -4.9829708e-09 -1.0403702e-08 -410.55104 0 1632717 -410.55104 -410.55104 4.8591047e-09 -3.3959322e-09 -5.9982527e-09 2.3971499e-08 -410.55104 0 Loop time of 0.674745 on 1 procs for 694 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 = -410.550504204 -410.551038727 -410.551038727 Force two-norm initial, final = 0.529906 2.38665e-11 Force max component initial, final = 0.339587 2.04972e-11 Final line search alpha, max atom move = 1 2.04972e-11 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57688 | 0.57688 | 0.57688 | 0.0 | 85.50 Neigh | 0.017359 | 0.017359 | 0.017359 | 0.0 | 2.57 Comm | 0.019973 | 0.019973 | 0.019973 | 0.0 | 2.96 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00062847 | 0.00062847 | 0.00062847 | 0.0 | 0.09 Other | | 0.05978 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4283 ave 4283 max 4283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 36 Dangerous builds = 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 : 1632717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632717 -410.51406 -410.51406 113.02816 -369.02851 333.91163 374.20135 -410.51406 0 1632800 -410.51483 -410.51483 0.63059717 1.3952974 2.4046763 -1.9081821 -410.51483 0 1632900 -410.51484 -410.51484 0.9809165 0.80012343 2.0508179 0.091808166 -410.51484 0 1633000 -410.51484 -410.51484 0.30879735 0.26082521 0.70173922 -0.036172366 -410.51484 0 1633100 -410.51484 -410.51484 -0.35695695 -0.72091811 -0.066732332 -0.28322041 -410.51484 0 1633200 -410.51484 -410.51484 0.0092180295 0.011556267 0.0065762816 0.0095215404 -410.51484 0 1633300 -410.51484 -410.51484 0.0002018991 0.00054636504 -9.2795337e-05 0.00015212761 -410.51484 0 1633339 -410.51484 -410.51484 -0.00039055619 -9.7692757e-05 -0.00035968074 -0.00071429508 -410.51484 0 Loop time of 0.71546 on 1 procs for 622 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.514062233 -410.51483827 -410.51483827 Force two-norm initial, final = 0.542637 8.99486e-07 Force max component initial, final = 0.320014 6.10796e-07 Final line search alpha, max atom move = 1 6.10796e-07 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62414 | 0.62414 | 0.62414 | 0.0 | 87.24 Neigh | 0.014866 | 0.014866 | 0.014866 | 0.0 | 2.08 Comm | 0.018446 | 0.018446 | 0.018446 | 0.0 | 2.58 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.01 Modify | 0.0005908 | 0.0005908 | 0.0005908 | 0.0 | 0.08 Other | | 0.05732 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 1633339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633339 -410.47597 -410.47597 117.59542 -323.39527 286.88475 389.29678 -410.47597 0 1633400 -410.47674 -410.47674 -14.466599 -11.675889 -11.177661 -20.546247 -410.47674 0 1633500 -410.47677 -410.47677 0.24255268 -1.0823553 0.99585228 0.81416106 -410.47677 0 1633600 -410.47677 -410.47677 0.51821392 0.79471984 0.081808279 0.67811365 -410.47677 0 1633700 -410.47677 -410.47677 -0.17718233 0.93619418 -0.39976844 -1.0679727 -410.47677 0 1633800 -410.47677 -410.47677 -0.0035970487 -0.0054261212 -0.0028080117 -0.0025570132 -410.47677 0 1633900 -410.47677 -410.47677 -0.0010538383 -9.695866e-06 -0.0017940633 -0.0013577558 -410.47677 0 1633921 -410.47677 -410.47677 0.00015721294 -0.00072234157 0.0025211196 -0.0013271392 -410.47677 0 Loop time of 0.715525 on 1 procs for 582 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.475966976 -410.476765535 -410.476765535 Force two-norm initial, final = 0.509034 2.52561e-06 Force max component initial, final = 0.332951 2.15606e-06 Final line search alpha, max atom move = 1 2.15606e-06 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5695 | 0.5695 | 0.5695 | 0.0 | 79.59 Neigh | 0.023966 | 0.023966 | 0.023966 | 0.0 | 3.35 Comm | 0.041761 | 0.041761 | 0.041761 | 0.0 | 5.84 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00060582 | 0.00060582 | 0.00060582 | 0.0 | 0.08 Other | | 0.07958 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19499 ave 19499 max 19499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19499 Ave neighs/atom = 168.095 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 : 1633921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633921 -410.44091 -410.44091 110.56022 -261.13294 232.737 360.07661 -410.44091 0 1634000 -410.44155 -410.44155 -9.2655681 -12.640286 -8.6063782 -6.55004 -410.44155 0 1634100 -410.44156 -410.44156 0.2049469 0.55025552 0.35020004 -0.28561485 -410.44156 0 1634200 -410.44156 -410.44156 -0.075416481 0.4107108 -0.30188671 -0.33507353 -410.44156 0 1634300 -410.44156 -410.44156 0.0024488024 -0.0010979305 0.024257253 -0.015812915 -410.44156 0 1634400 -410.44156 -410.44156 0.00010606703 9.8805159e-05 0.00042945623 -0.00021006029 -410.44156 0 1634426 -410.44156 -410.44156 0.0012571447 6.0291545e-05 0.0012877267 0.002423416 -410.44156 0 Loop time of 0.566563 on 1 procs for 505 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.440909139 -410.441556373 -410.441556373 Force two-norm initial, final = 0.440387 2.3967e-06 Force max component initial, final = 0.307988 2.07266e-06 Final line search alpha, max atom move = 1 2.07266e-06 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4709 | 0.4709 | 0.4709 | 0.0 | 83.11 Neigh | 0.02762 | 0.02762 | 0.02762 | 0.0 | 4.88 Comm | 0.016899 | 0.016899 | 0.016899 | 0.0 | 2.98 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00056481 | 0.00056481 | 0.00056481 | 0.0 | 0.10 Other | | 0.05048 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19499 ave 19499 max 19499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19499 Ave neighs/atom = 168.095 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 : 1634426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634426 -410.41237 -410.41237 112.23343 -138.41008 175.88691 299.22346 -410.41237 0 1634500 -410.41281 -410.41281 5.6489639 6.339698 4.1904323 6.4167615 -410.41281 0 1634600 -410.41282 -410.41282 0.07742907 0.13478167 0.058310419 0.039195121 -410.41282 0 1634700 -410.41282 -410.41282 0.23072603 0.052100746 0.46073296 0.17934439 -410.41282 0 1634766 -410.41282 -410.41282 0.010690358 0.028060869 -0.0064384294 0.010448636 -410.41282 0 Loop time of 0.443094 on 1 procs for 340 steps with 116 atoms 84.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.412365295 -410.412817244 -410.412817244 Force two-norm initial, final = 0.329891 3.76473e-05 Force max component initial, final = 0.255959 2.40085e-05 Final line search alpha, max atom move = 1 2.40085e-05 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34273 | 0.34273 | 0.34273 | 0.0 | 77.35 Neigh | 0.043018 | 0.043018 | 0.043018 | 0.0 | 9.71 Comm | 0.023106 | 0.023106 | 0.023106 | 0.0 | 5.21 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.01 Modify | 0.00040889 | 0.00040889 | 0.00040889 | 0.0 | 0.09 Other | | 0.03378 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 1634766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634766 -410.3941 -410.3941 87.230593 -19.389254 101.7685 179.31253 -410.3941 0 1634800 -410.3943 -410.3943 -0.64569389 0.89392122 -0.63117153 -2.1998314 -410.3943 0 1634900 -410.39431 -410.39431 -0.026154463 0.84038861 -0.75255728 -0.16629472 -410.39431 0 1635000 -410.39431 -410.39431 -0.16944658 -0.064055134 -0.19105416 -0.25323046 -410.39431 0 1635100 -410.39431 -410.39431 0.009624708 -0.03729537 0.010205327 0.055964167 -410.39431 0 1635200 -410.39431 -410.39431 0.0104379 0.007907245 0.01421463 0.0091918239 -410.39431 0 1635300 -410.39431 -410.39431 1.3773764e-05 1.5873819e-05 1.4498252e-05 1.0949221e-05 -410.39431 0 1635400 -410.39431 -410.39431 2.3826302e-07 4.564524e-07 1.010665e-07 1.5727017e-07 -410.39431 0 1635500 -410.39431 -410.39431 -3.1835156e-09 -2.6208059e-09 -2.9480232e-09 -3.9817176e-09 -410.39431 0 Loop time of 0.830327 on 1 procs for 734 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.394104229 -410.394308907 -410.394308907 Force two-norm initial, final = 0.185894 5.99615e-12 Force max component initial, final = 0.1534 3.4063e-12 Final line search alpha, max atom move = 1 3.4063e-12 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7242 | 0.7242 | 0.7242 | 0.0 | 87.22 Neigh | 0.011709 | 0.011709 | 0.011709 | 0.0 | 1.41 Comm | 0.022013 | 0.022013 | 0.022013 | 0.0 | 2.65 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00077868 | 0.00077868 | 0.00077868 | 0.0 | 0.09 Other | | 0.0715 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1635500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635500 -410.38698 -410.38698 -3.8392871 -12.29598 9.5014522 -8.7233338 -410.38698 0 1635600 -410.38701 -410.38701 0.037498177 -0.10558833 -0.046961796 0.26504466 -410.38701 0 1635700 -410.38701 -410.38701 0.58615802 0.77850868 0.15789122 0.82207415 -410.38701 0 1635800 -410.38701 -410.38701 0.13888462 0.026816691 0.19141231 0.19842487 -410.38701 0 1635900 -410.38701 -410.38701 -0.03275468 -0.018602044 -0.0485552 -0.031106796 -410.38701 0 1636000 -410.38701 -410.38701 2.478263e-07 -2.4310286e-05 2.7444345e-05 -2.3905802e-06 -410.38701 0 1636100 -410.38701 -410.38701 9.4122076e-08 2.4156484e-06 -2.5001878e-06 3.6690562e-07 -410.38701 0 1636174 -410.38701 -410.38701 1.9471691e-09 -4.0065435e-08 -2.2192554e-08 6.8099497e-08 -410.38701 0 Loop time of 0.882314 on 1 procs for 674 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.386979096 -410.387013818 -410.387013818 Force two-norm initial, final = 0.0266409 7.10673e-11 Force max component initial, final = 0.0105199 5.82628e-11 Final line search alpha, max atom move = 1 5.82628e-11 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77652 | 0.77652 | 0.77652 | 0.0 | 88.01 Neigh | 0.0062346 | 0.0062346 | 0.0062346 | 0.0 | 0.71 Comm | 0.032427 | 0.032427 | 0.032427 | 0.0 | 3.68 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.01 Modify | 0.00065374 | 0.00065374 | 0.00065374 | 0.0 | 0.07 Other | | 0.06635 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1636174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636174 -410.38972 -410.38972 -39.762165 26.092407 -46.925611 -98.453291 -410.38972 0 1636200 -410.38975 -410.38975 -7.4678001 -12.445775 -8.7221261 -1.2354988 -410.38975 0 1636300 -410.38976 -410.38976 4.01669 5.861286 3.9804857 2.2082982 -410.38976 0 1636400 -410.38976 -410.38976 1.7174068 2.1684416 1.5310802 1.4526985 -410.38976 0 1636500 -410.38976 -410.38976 1.324484 1.0688777 1.725568 1.1790064 -410.38976 0 1636600 -410.38976 -410.38976 -0.18448363 -0.30929089 -0.4289873 0.18482731 -410.38976 0 1636700 -410.38976 -410.38976 -0.023909945 0.0049955256 -0.21686011 0.14013475 -410.38976 0 1636800 -410.38976 -410.38976 0.052111221 0.057291875 0.032195509 0.066846279 -410.38976 0 1636900 -410.38976 -410.38976 0.0031987562 0.0012701133 0.0015632682 0.006762887 -410.38976 0 1636936 -410.38976 -410.38976 -2.5104173e-05 0.00072464145 0.00069988153 -0.0014998355 -410.38976 0 Loop time of 0.994255 on 1 procs for 762 steps with 116 atoms 78.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.38972215 -410.389760738 -410.389760738 Force two-norm initial, final = 0.0978375 1.58291e-06 Force max component initial, final = 0.0842319 1.28321e-06 Final line search alpha, max atom move = 1 1.28321e-06 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82101 | 0.82101 | 0.82101 | 0.0 | 82.58 Neigh | 0.02002 | 0.02002 | 0.02002 | 0.0 | 2.01 Comm | 0.038707 | 0.038707 | 0.038707 | 0.0 | 3.89 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00077891 | 0.00077891 | 0.00077891 | 0.0 | 0.08 Other | | 0.1136 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 40 Dangerous builds = 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 : 1636936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636936 -410.40334 -410.40334 -99.560093 -25.461976 -100.91369 -172.30462 -410.40334 0 1637000 -410.40351 -410.40351 0.86372368 0.043722678 -0.37102318 2.9184715 -410.40351 0 1637100 -410.40352 -410.40352 -0.50861187 -0.0085540806 -2.5186926 1.0014111 -410.40352 0 1637200 -410.40352 -410.40352 0.1993645 -1.3367636 0.73680639 1.1980507 -410.40352 0 1637300 -410.40352 -410.40352 0.060830221 0.089685376 -0.00033925165 0.093144537 -410.40352 0 1637400 -410.40352 -410.40352 -0.0026106757 0.0062143672 -0.0065526249 -0.0074937694 -410.40352 0 1637470 -410.40352 -410.40352 -6.1455426e-05 0.00086922977 -0.00028011453 -0.00077348152 -410.40352 0 Loop time of 0.571087 on 1 procs for 534 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 = -410.403337215 -410.403516393 -410.403516393 Force two-norm initial, final = 0.180352 1.03208e-06 Force max component initial, final = 0.14741 7.43587e-07 Final line search alpha, max atom move = 1 7.43587e-07 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4939 | 0.4939 | 0.4939 | 0.0 | 86.48 Neigh | 0.0086477 | 0.0086477 | 0.0086477 | 0.0 | 1.51 Comm | 0.016154 | 0.016154 | 0.016154 | 0.0 | 2.83 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00059795 | 0.00059795 | 0.00059795 | 0.0 | 0.10 Other | | 0.05169 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 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 : 1637470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637470 -410.42737 -410.42737 -93.578597 126.47461 -158.1339 -249.07651 -410.42737 0 1637500 -410.4277 -410.4277 -2.2275652 -2.9085019 -6.6579185 2.883725 -410.4277 0 1637600 -410.42772 -410.42772 0.59637779 0.80038176 0.23796447 0.75078715 -410.42772 0 1637700 -410.42772 -410.42772 0.0059319701 -0.12431446 -0.14186745 0.28397781 -410.42772 0 1637800 -410.42772 -410.42772 0.0019348419 -0.0038108059 0.031639056 -0.022023724 -410.42772 0 1637900 -410.42772 -410.42772 -0.00032705982 -0.0003626296 -0.00029314383 -0.00032540604 -410.42772 0 1638000 -410.42772 -410.42772 2.9696414e-07 -2.4338267e-07 9.9832719e-07 1.359479e-07 -410.42772 0 1638065 -410.42772 -410.42772 3.7970903e-09 3.553202e-09 1.3120827e-09 6.5259862e-09 -410.42772 0 Loop time of 0.877366 on 1 procs for 595 steps with 116 atoms 69.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.427369601 -410.427723419 -410.427723419 Force two-norm initial, final = 0.284307 7.4019e-12 Force max component initial, final = 0.213074 5.58293e-12 Final line search alpha, max atom move = 1 5.58293e-12 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78723 | 0.78723 | 0.78723 | 0.0 | 89.73 Neigh | 0.017431 | 0.017431 | 0.017431 | 0.0 | 1.99 Comm | 0.017714 | 0.017714 | 0.017714 | 0.0 | 2.02 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00057077 | 0.00057077 | 0.00057077 | 0.0 | 0.07 Other | | 0.05429 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1638065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638065 -410.45817 -410.45817 -91.444459 242.50638 -210.16608 -306.67368 -410.45817 0 1638100 -410.4587 -410.4587 35.999684 48.192455 22.926833 36.879763 -410.4587 0 1638200 -410.45872 -410.45872 2.9195403 1.2347522 0.81021259 6.713656 -410.45872 0 1638300 -410.45873 -410.45873 0.45049327 1.6575181 -1.0333173 0.727279 -410.45873 0 1638400 -410.45873 -410.45873 -0.42565394 -0.66555383 -0.36022558 -0.2511824 -410.45873 0 1638500 -410.45873 -410.45873 -0.0031496034 -0.0044523423 -0.0025151148 -0.002481353 -410.45873 0 1638600 -410.45873 -410.45873 -1.4247131e-05 -0.00027311358 0.00023460261 -4.2304218e-06 -410.45873 0 1638612 -410.45873 -410.45873 -2.5347359e-05 -2.817605e-05 -2.7793853e-05 -2.0072173e-05 -410.45873 0 Loop time of 0.745083 on 1 procs for 547 steps with 116 atoms 80.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.458173831 -410.458726619 -410.458726619 Force two-norm initial, final = 0.390351 6.0854e-08 Force max component initial, final = 0.262326 2.40951e-08 Final line search alpha, max atom move = 1 2.40951e-08 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.644 | 0.644 | 0.644 | 0.0 | 86.43 Neigh | 0.028618 | 0.028618 | 0.028618 | 0.0 | 3.84 Comm | 0.0181 | 0.0181 | 0.0181 | 0.0 | 2.43 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00059772 | 0.00059772 | 0.00059772 | 0.0 | 0.08 Other | | 0.05364 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4283 ave 4283 max 4283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1638612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638612 -410.49221 -410.49221 -101.83511 301.44251 -265.32352 -341.62431 -410.49221 0 1638700 -410.49291 -410.49291 -3.8304173 -4.9374137 -2.6740623 -3.879776 -410.49291 0 1638800 -410.49292 -410.49292 -3.5236549 -2.5111768 -3.5987475 -4.4610404 -410.49292 0 1638900 -410.49292 -410.49292 -9.1341437 -4.2325585 -13.435372 -9.7345009 -410.49292 0 1639000 -410.49292 -410.49292 -0.021444252 0.36366183 -0.239948 -0.18804658 -410.49292 0 1639100 -410.49292 -410.49292 -0.083998443 -0.087735862 -0.097051138 -0.067208331 -410.49292 0 1639200 -410.49292 -410.49292 1.6490407e-05 0.00051928096 -0.0015237373 0.0010539275 -410.49292 0 1639300 -410.49292 -410.49292 2.4737382e-05 3.0227232e-05 2.3482458e-05 2.0502456e-05 -410.49292 0 1639400 -410.49292 -410.49292 2.0415505e-08 2.1779958e-08 1.6622902e-08 2.2843654e-08 -410.49292 0 1639500 -410.49292 -410.49292 2.7719448e-09 1.7353341e-09 6.7340606e-09 -1.5356036e-10 -410.49292 0 1639511 -410.49292 -410.49292 -1.5740148e-09 -6.5412994e-10 -1.9568444e-09 -2.1110701e-09 -410.49292 0 Loop time of 0.983857 on 1 procs for 899 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.492213836 -410.492921017 -410.492921017 Force two-norm initial, final = 0.462242 4.03597e-12 Force max component initial, final = 0.292201 1.80583e-12 Final line search alpha, max atom move = 1 1.80583e-12 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83546 | 0.83546 | 0.83546 | 0.0 | 84.92 Neigh | 0.019968 | 0.019968 | 0.019968 | 0.0 | 2.03 Comm | 0.027729 | 0.027729 | 0.027729 | 0.0 | 2.82 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00091648 | 0.00091648 | 0.00091648 | 0.0 | 0.09 Other | | 0.09962 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4284 ave 4284 max 4284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 1639511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639511 -410.52502 -410.52502 -100.08611 347.07633 -310.55466 -336.77999 -410.52502 0 1639600 -410.52573 -410.52573 -6.4843745 5.1350643 -16.774643 -7.8135445 -410.52573 0 1639700 -410.52574 -410.52574 -0.54306651 2.464958 -1.0567914 -3.0373661 -410.52574 0 1639800 -410.52574 -410.52574 -1.007188 -0.78164001 -1.2026742 -1.0372498 -410.52574 0 1639900 -410.52574 -410.52574 0.6604383 0.6058905 0.81142637 0.56399802 -410.52574 0 1640000 -410.52574 -410.52574 -0.0080291816 0.026541459 -0.018880319 -0.031748685 -410.52574 0 1640037 -410.52574 -410.52574 -0.0002056911 -0.0082992504 0.001747233 0.0059349442 -410.52574 0 Loop time of 0.533772 on 1 procs for 526 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.525015436 -410.525740306 -410.525740306 Force two-norm initial, final = 0.501432 8.88283e-06 Force max component initial, final = 0.296841 7.09527e-06 Final line search alpha, max atom move = 1 7.09527e-06 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44415 | 0.44415 | 0.44415 | 0.0 | 83.21 Neigh | 0.026971 | 0.026971 | 0.026971 | 0.0 | 5.05 Comm | 0.016144 | 0.016144 | 0.016144 | 0.0 | 3.02 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00049543 | 0.00049543 | 0.00049543 | 0.0 | 0.09 Other | | 0.0459 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1640037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640037 -410.55193 -410.55193 -103.01477 362.52116 -349.07894 -322.48652 -410.55193 0 1640100 -410.55258 -410.55258 41.956635 -6.337417 78.269363 53.937958 -410.55258 0 1640200 -410.5526 -410.5526 -3.4948984 -2.1833266 -6.1680701 -2.1332986 -410.5526 0 1640300 -410.5526 -410.5526 0.29582776 0.061037201 -0.14993418 0.97638025 -410.5526 0 1640400 -410.5526 -410.5526 -0.18446366 -0.3819606 0.020907757 -0.19233812 -410.5526 0 1640500 -410.5526 -410.5526 0.049675254 0.062663897 0.043676373 0.042685494 -410.5526 0 1640600 -410.5526 -410.5526 -0.00020182638 -9.9938938e-05 -0.0010851235 0.00057958332 -410.5526 0 1640700 -410.5526 -410.5526 -2.4084788e-05 -2.4605127e-05 -1.9512616e-05 -2.813662e-05 -410.5526 0 1640800 -410.5526 -410.5526 -3.6883002e-08 -4.1817743e-07 -4.4843583e-07 7.5596425e-07 -410.5526 0 1640857 -410.5526 -410.5526 -2.5670286e-09 -1.1774993e-09 -2.8301871e-08 2.1778284e-08 -410.5526 0 Loop time of 0.791427 on 1 procs for 820 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 = -410.551932899 -410.552599297 -410.552599297 Force two-norm initial, final = 0.518204 4.36061e-11 Force max component initial, final = 0.310023 2.42065e-11 Final line search alpha, max atom move = 1 2.42065e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68012 | 0.68012 | 0.68012 | 0.0 | 85.94 Neigh | 0.017642 | 0.017642 | 0.017642 | 0.0 | 2.23 Comm | 0.022977 | 0.022977 | 0.022977 | 0.0 | 2.90 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00076365 | 0.00076365 | 0.00076365 | 0.0 | 0.10 Other | | 0.06978 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4287 ave 4287 max 4287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1640857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640857 -410.56762 -410.56762 -106.05437 347.57752 -381.69016 -284.05045 -410.56762 0 1640900 -410.56803 -410.56803 -1.1680857 -34.575563 57.443342 -26.372037 -410.56803 0 1641000 -410.56806 -410.56806 3.096347 5.0916635 2.6130636 1.5843139 -410.56806 0 1641100 -410.56806 -410.56806 -0.055880078 0.12563806 -0.53062083 0.23734253 -410.56806 0 1641192 -410.56806 -410.56806 0.078169275 0.073977904 0.089477376 0.071052546 -410.56806 0 Loop time of 0.359648 on 1 procs for 335 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.567617522 -410.568064054 -410.568064054 Force two-norm initial, final = 0.507079 0.000139242 Force max component initial, final = 0.32638 7.65246e-05 Final line search alpha, max atom move = 1 7.65246e-05 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29847 | 0.29847 | 0.29847 | 0.0 | 82.99 Neigh | 0.019989 | 0.019989 | 0.019989 | 0.0 | 5.56 Comm | 0.01072 | 0.01072 | 0.01072 | 0.0 | 2.98 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.02 Modify | 0.00031352 | 0.00031352 | 0.00031352 | 0.0 | 0.09 Other | | 0.0301 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4279 ave 4279 max 4279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 46 Dangerous builds = 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 : 1641192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641192 -410.56518 -410.56518 25.202692 377.59293 -363.30128 61.316429 -410.56518 0 1641200 -410.56536 -410.56536 -9.451104 -11.745036 -18.885386 2.2771096 -410.56536 0 1641300 -410.56545 -410.56545 1.7877971 1.3286986 1.5212459 2.5134468 -410.56545 0 1641400 -410.56546 -410.56546 3.8945187 11.97618 3.2373009 -3.5299251 -410.56546 0 1641500 -410.56546 -410.56546 0.076595246 0.33295953 -0.2566709 0.1534971 -410.56546 0 1641600 -410.56546 -410.56546 -0.014909764 -0.04587144 0.14600125 -0.14485911 -410.56546 0 1641700 -410.56546 -410.56546 -0.019153821 -0.0050868139 -0.1307854 0.078410753 -410.56546 0 1641800 -410.56546 -410.56546 -0.0051610684 -0.0053583754 0.012729858 -0.022854688 -410.56546 0 Loop time of 0.759814 on 1 procs for 608 steps with 116 atoms 79.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.565184401 -410.56546046 -410.56546046 Force two-norm initial, final = 0.452424 2.38214e-05 Force max component initial, final = 0.322841 1.95405e-05 Final line search alpha, max atom move = 1 1.95405e-05 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66035 | 0.66035 | 0.66035 | 0.0 | 86.91 Neigh | 0.014958 | 0.014958 | 0.014958 | 0.0 | 1.97 Comm | 0.02993 | 0.02993 | 0.02993 | 0.0 | 3.94 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 0.08 Other | | 0.0538 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 1641800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641800 -410.53945 -410.53945 170.08621 374.32635 -330.2557 466.18798 -410.53945 0 1641900 -410.54035 -410.54035 -10.044116 -6.8703134 -13.55244 -9.7095937 -410.54035 0 1642000 -410.54036 -410.54036 0.45879704 1.1264954 -0.027123238 0.27701893 -410.54036 0 1642100 -410.54036 -410.54036 0.2586938 0.27040354 0.24600961 0.25966824 -410.54036 0 1642200 -410.54036 -410.54036 -0.20999396 -1.0217079 0.51310182 -0.12137581 -410.54036 0 1642300 -410.54036 -410.54036 -0.013699974 0.06341597 -0.025545247 -0.078970645 -410.54036 0 1642400 -410.54036 -410.54036 -0.0031985253 -0.002458116 -0.0029902629 -0.0041471971 -410.54036 0 1642500 -410.54036 -410.54036 -9.4938531e-06 1.6679544e-06 -7.1190787e-05 4.1041273e-05 -410.54036 0 1642600 -410.54036 -410.54036 -3.7095543e-08 -1.6226961e-08 -7.3122974e-08 -2.1936694e-08 -410.54036 0 1642700 -410.54036 -410.54036 -6.9756302e-10 -3.1016915e-09 2.1773418e-09 -1.1683394e-09 -410.54036 0 1642800 -410.54036 -410.54036 -1.1792396e-09 -1.9414989e-09 -1.6330611e-09 3.6841075e-11 -410.54036 0 1642900 -410.54036 -410.54036 -2.9138401e-09 -4.7211225e-09 -4.4888418e-09 4.6844417e-10 -410.54036 0 1643000 -410.54036 -410.54036 2.5755646e-09 -1.2948357e-09 4.295092e-09 4.7264374e-09 -410.54036 0 1643100 -410.54036 -410.54036 -1.978158e-10 1.1215704e-09 -9.0328286e-10 -8.1173499e-10 -410.54036 0 1643106 -410.54036 -410.54036 -5.4577439e-10 -7.0144302e-10 -8.1912511e-10 -1.1675503e-10 -410.54036 0 Loop time of 1.37412 on 1 procs for 1306 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.539447007 -410.540355716 -410.540355716 Force two-norm initial, final = 0.591762 1.49596e-12 Force max component initial, final = 0.398599 7.00691e-13 Final line search alpha, max atom move = 1 7.00691e-13 Iterations, force evaluations = 1306 2612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.206 | 1.206 | 1.206 | 0.0 | 87.76 Neigh | 0.019506 | 0.019506 | 0.019506 | 0.0 | 1.42 Comm | 0.035748 | 0.035748 | 0.035748 | 0.0 | 2.60 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.02 Modify | 0.0012143 | 0.0012143 | 0.0012143 | 0.0 | 0.09 Other | | 0.1115 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4277 ave 4277 max 4277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 44 Dangerous builds = 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 : 1643106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643106 -410.48948 -410.48948 196.42992 266.58208 -299.13025 621.83793 -410.48948 0 1643200 -410.49129 -410.49129 -6.3853015 -17.197911 -5.9043364 3.9463433 -410.49129 0 1643300 -410.49129 -410.49129 0.380309 -0.1122342 0.48770305 0.76545814 -410.49129 0 1643400 -410.49129 -410.49129 0.86191146 0.70361833 1.0229566 0.85915947 -410.49129 0 1643500 -410.49129 -410.49129 0.033205136 0.1228091 0.056563289 -0.079756978 -410.49129 0 1643600 -410.49129 -410.49129 0.083174708 0.047583192 0.14073286 0.061208073 -410.49129 0 1643700 -410.49129 -410.49129 0.026457281 0.028010977 0.023531646 0.027829219 -410.49129 0 1643800 -410.49129 -410.49129 -0.0043129792 -0.0097591956 -0.0015312362 -0.0016485059 -410.49129 0 1643830 -410.49129 -410.49129 0.00088398504 0.00014529928 -0.00059401786 0.0031006737 -410.49129 0 Loop time of 0.831357 on 1 procs for 724 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.489482839 -410.491292345 -410.491292345 Force two-norm initial, final = 0.652938 3.0583e-06 Force max component initial, final = 0.531759 2.65108e-06 Final line search alpha, max atom move = 1 2.65108e-06 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72193 | 0.72193 | 0.72193 | 0.0 | 86.84 Neigh | 0.025168 | 0.025168 | 0.025168 | 0.0 | 3.03 Comm | 0.02114 | 0.02114 | 0.02114 | 0.0 | 2.54 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00067163 | 0.00067163 | 0.00067163 | 0.0 | 0.08 Other | | 0.06234 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4276 ave 4276 max 4276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 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 : 1643830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643830 -410.41595 -410.41595 221.46593 143.27505 -259.59385 780.7166 -410.41595 0 1643900 -410.41905 -410.41905 -3.580872 -2.6285566 -8.6561997 0.54214034 -410.41905 0 1644000 -410.41909 -410.41909 -0.30489706 -1.0829027 0.46310736 -0.29489583 -410.41909 0 1644100 -410.41909 -410.41909 -0.85223041 -1.4901081 -0.021455566 -1.0451276 -410.41909 0 1644200 -410.41909 -410.41909 0.081518866 0.0041762466 0.32509425 -0.084713897 -410.41909 0 1644300 -410.41909 -410.41909 0.0097667569 0.005286716 0.010408146 0.013605409 -410.41909 0 1644400 -410.41909 -410.41909 1.0668911e-06 -6.1065453e-06 1.8541938e-05 -9.2347194e-06 -410.41909 0 1644500 -410.41909 -410.41909 1.3767364e-07 2.5072371e-06 -4.1359168e-06 2.0417006e-06 -410.41909 0 1644600 -410.41909 -410.41909 -1.1084241e-08 -1.9828024e-08 1.3945769e-08 -2.7370468e-08 -410.41909 0 1644694 -410.41909 -410.41909 -3.5190112e-09 -6.9672487e-09 -3.7241402e-09 1.3435518e-10 -410.41909 0 Loop time of 1.3103 on 1 procs for 864 steps with 116 atoms 65.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.415947401 -410.419089303 -410.419089303 Force two-norm initial, final = 0.749575 6.82523e-12 Force max component initial, final = 0.667721 5.95989e-12 Final line search alpha, max atom move = 1 5.95989e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1332 | 1.1332 | 1.1332 | 0.0 | 86.48 Neigh | 0.029368 | 0.029368 | 0.029368 | 0.0 | 2.24 Comm | 0.038 | 0.038 | 0.038 | 0.0 | 2.90 Output | 0.012363 | 0.012363 | 0.012363 | 0.0 | 0.94 Modify | 0.00080204 | 0.00080204 | 0.00080204 | 0.0 | 0.06 Other | | 0.09657 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4275 ave 4275 max 4275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 65 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1644694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644694 -410.32327 -410.32327 282.61956 47.714892 -209.64395 1009.7877 -410.32327 0 1644700 -410.32684 -410.32684 12.460021 18.200973 103.27624 -84.097147 -410.32684 0 1644800 -410.32823 -410.32823 4.8912662 -1.6955613 -1.0282733 17.397633 -410.32823 0 1644900 -410.32825 -410.32825 4.6607398 1.9754323 3.7034941 8.3032929 -410.32825 0 1645000 -410.32825 -410.32825 0.48338006 0.19887974 0.31702447 0.93423598 -410.32825 0 1645100 -410.32825 -410.32825 0.050396039 0.044067432 0.14461263 -0.037491944 -410.32825 0 1645200 -410.32825 -410.32825 0.005889448 0.0047796504 0.0066979318 0.0061907618 -410.32825 0 1645300 -410.32825 -410.32825 0.0021124746 0.0028458448 0.0010537609 0.002437818 -410.32825 0 1645400 -410.32825 -410.32825 -2.0083035e-05 -1.8969025e-05 -1.9880523e-05 -2.1399556e-05 -410.32825 0 1645500 -410.32825 -410.32825 4.6792028e-08 8.9609052e-08 -3.1323676e-08 8.2090709e-08 -410.32825 0 1645600 -410.32825 -410.32825 -3.4679679e-09 -3.3324064e-09 -7.1214814e-09 4.9984152e-11 -410.32825 0 1645631 -410.32825 -410.32825 -2.1456688e-09 -2.6566457e-09 -7.5867668e-10 -3.0216839e-09 -410.32825 0 Loop time of 0.93908 on 1 procs for 937 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 = -410.32327027 -410.328248748 -410.328248748 Force two-norm initial, final = 0.928624 3.98635e-12 Force max component initial, final = 0.863784 2.58413e-12 Final line search alpha, max atom move = 1 2.58413e-12 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79203 | 0.79203 | 0.79203 | 0.0 | 84.34 Neigh | 0.036257 | 0.036257 | 0.036257 | 0.0 | 3.86 Comm | 0.028339 | 0.028339 | 0.028339 | 0.0 | 3.02 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.02 Modify | 0.00083923 | 0.00083923 | 0.00083923 | 0.0 | 0.09 Other | | 0.08143 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4266 ave 4266 max 4266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1645631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645631 -410.219 -410.219 325.06703 -37.8959 -158.65526 1171.7523 -410.219 0 1645700 -410.22574 -410.22574 -22.818608 -69.968071 6.8007831 -5.2885369 -410.22574 0 1645800 -410.22576 -410.22576 9.6661546 12.50478 8.5838281 7.9098554 -410.22576 0 1645900 -410.22576 -410.22576 -0.12976286 -0.11499142 -0.10847723 -0.16581992 -410.22576 0 1646000 -410.22576 -410.22576 -0.00021310905 -0.019509869 0.018165466 0.00070507583 -410.22576 0 1646100 -410.22576 -410.22576 -1.654427e-05 -1.6235472e-05 -1.4449633e-05 -1.8947706e-05 -410.22576 0 1646200 -410.22576 -410.22576 2.7052999e-09 7.9593166e-09 4.8469062e-09 -4.6903231e-09 -410.22576 0 1646243 -410.22576 -410.22576 -1.6965433e-09 -5.1583169e-09 -1.2164375e-09 1.2851244e-09 -410.22576 0 Loop time of 1.05559 on 1 procs for 612 steps with 116 atoms 58.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.219003914 -410.225764434 -410.225764434 Force two-norm initial, final = 1.06391 5.48414e-12 Force max component initial, final = 1.00256 4.4157e-12 Final line search alpha, max atom move = 1 4.4157e-12 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88394 | 0.88394 | 0.88394 | 0.0 | 83.74 Neigh | 0.021568 | 0.021568 | 0.021568 | 0.0 | 2.04 Comm | 0.045091 | 0.045091 | 0.045091 | 0.0 | 4.27 Output | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.01 Modify | 0.00060344 | 0.00060344 | 0.00060344 | 0.0 | 0.06 Other | | 0.1043 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4265 ave 4265 max 4265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1646243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646243 -410.11179 -410.11179 392.91103 -70.225378 -73.203443 1322.1619 -410.11179 0 1646300 -410.11936 -410.11936 80.862069 138.56579 42.350934 61.669486 -410.11936 0 1646400 -410.11959 -410.11959 -3.3411447 -3.1443309 2.1845979 -9.0637012 -410.11959 0 1646500 -410.11959 -410.11959 2.722514 3.9629954 1.712914 2.4916325 -410.11959 0 1646600 -410.11959 -410.11959 -1.246139 -0.15225705 -2.4193182 -1.1668418 -410.11959 0 1646700 -410.11959 -410.11959 -0.0051327011 -0.0051745178 0.0022570668 -0.012480652 -410.11959 0 1646800 -410.11959 -410.11959 -0.00051919992 -0.0018783949 0.0066046373 -0.0062838421 -410.11959 0 1646900 -410.11959 -410.11959 -0.00025367896 -0.0004046433 0.0030664416 -0.0034228351 -410.11959 0 1647000 -410.11959 -410.11959 -0.00029730775 -0.00029698806 -0.00029151609 -0.0003034191 -410.11959 0 1647018 -410.11959 -410.11959 5.7654988e-07 1.0044124e-06 1.4793993e-07 5.7729725e-07 -410.11959 0 Loop time of 1.10188 on 1 procs for 775 steps with 116 atoms 81.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.111791652 -410.119589631 -410.119589631 Force two-norm initial, final = 1.18862 1.11208e-09 Force max component initial, final = 1.13159 8.60129e-10 Final line search alpha, max atom move = 1 8.60129e-10 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85922 | 0.85922 | 0.85922 | 0.0 | 77.98 Neigh | 0.10984 | 0.10984 | 0.10984 | 0.0 | 9.97 Comm | 0.049175 | 0.049175 | 0.049175 | 0.0 | 4.46 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00083613 | 0.00083613 | 0.00083613 | 0.0 | 0.08 Other | | 0.08265 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 90 Dangerous builds = 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 : 1647018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647018 -410.00831 -410.00831 377.83302 -106.5076 -47.674469 1287.6811 -410.00831 0 1647100 -410.01555 -410.01555 15.500667 -21.753257 33.932941 34.322316 -410.01555 0 1647200 -410.01559 -410.01559 -1.1331743 4.3242128 0.57633483 -8.3000704 -410.01559 0 1647300 -410.01559 -410.01559 -2.4830481 -3.9361932 -3.9155112 0.40255999 -410.01559 0 1647400 -410.01559 -410.01559 0.0010791772 -0.0047951812 0.010613718 -0.0025810048 -410.01559 0 1647500 -410.01559 -410.01559 0.00012411159 0.0044940736 0.0024615297 -0.0065832686 -410.01559 0 1647600 -410.01559 -410.01559 1.4269762e-05 2.3998433e-05 1.3380923e-05 5.4299306e-06 -410.01559 0 1647700 -410.01559 -410.01559 2.8266038e-10 -2.4504127e-09 -8.6802513e-09 1.1978645e-08 -410.01559 0 1647800 -410.01559 -410.01559 -2.6477754e-09 -4.7321043e-09 1.6010532e-09 -4.8122752e-09 -410.01559 0 1647807 -410.01559 -410.01559 -8.7454703e-10 5.6129212e-09 -2.5353154e-08 1.7116592e-08 -410.01559 0 Loop time of 1.11795 on 1 procs for 789 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.008309715 -410.015592093 -410.015592093 Force two-norm initial, final = 1.16054 2.68257e-11 Force max component initial, final = 1.10247 2.17138e-11 Final line search alpha, max atom move = 1 2.17138e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88693 | 0.88693 | 0.88693 | 0.0 | 79.34 Neigh | 0.094459 | 0.094459 | 0.094459 | 0.0 | 8.45 Comm | 0.046272 | 0.046272 | 0.046272 | 0.0 | 4.14 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.02 Modify | 0.00094438 | 0.00094438 | 0.00094438 | 0.0 | 0.08 Other | | 0.08916 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 98 Dangerous builds = 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 : 1647807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647807 -409.91137 -409.91137 355.06094 -146.73587 -27.97065 1239.8893 -409.91137 0 1647900 -409.91791 -409.91791 -12.058822 -19.774459 -4.3604152 -12.041592 -409.91791 0 1648000 -409.91795 -409.91795 -1.5478784 -2.1040515 -1.9936375 -0.54594633 -409.91795 0 1648100 -409.91795 -409.91795 -0.945146 -0.88687024 -2.1200682 0.17150049 -409.91795 0 1648200 -409.91795 -409.91795 -0.88153243 -0.54328785 1.6917535 -3.7930629 -409.91795 0 1648300 -409.91795 -409.91795 0.016109965 -3.6875029e-05 0.010871108 0.037495664 -409.91795 0 1648400 -409.91795 -409.91795 0.057899301 0.055037575 0.062654584 0.056005745 -409.91795 0 1648500 -409.91795 -409.91795 0.00072265183 0.004403348 0.0024888598 -0.0047242523 -409.91795 0 1648514 -409.91795 -409.91795 -0.00077301704 -0.016495692 -0.02002192 0.034198561 -409.91795 0 Loop time of 0.939327 on 1 procs for 707 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.911373552 -409.91795115 -409.91795115 Force two-norm initial, final = 1.11952 3.68972e-05 Force max component initial, final = 1.06191 2.92844e-05 Final line search alpha, max atom move = 1 2.92844e-05 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77172 | 0.77172 | 0.77172 | 0.0 | 82.16 Neigh | 0.04578 | 0.04578 | 0.04578 | 0.0 | 4.87 Comm | 0.026909 | 0.026909 | 0.026909 | 0.0 | 2.86 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.02 Modify | 0.00083017 | 0.00083017 | 0.00083017 | 0.0 | 0.09 Other | | 0.09394 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4279 ave 4279 max 4279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 80 Dangerous builds = 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 : 1648514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648514 -409.82334 -409.82334 309.06326 -188.42025 -22.544444 1138.1545 -409.82334 0 1648600 -409.82879 -409.82879 -54.784277 -59.157806 -70.015661 -35.179364 -409.82879 0 1648700 -409.8288 -409.8288 -1.2057285 -1.8176077 -3.7162388 1.9166611 -409.8288 0 1648800 -409.8288 -409.8288 -0.69108694 0.77715417 -1.5742235 -1.2761915 -409.8288 0 1648900 -409.8288 -409.8288 0.006636977 -0.016090936 -0.019707309 0.055709176 -409.8288 0 1648953 -409.8288 -409.8288 -0.0025466326 0.0096066414 0.013060028 -0.030306568 -409.8288 0 Loop time of 0.714114 on 1 procs for 439 steps with 116 atoms 66.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.823339063 -409.828800994 -409.828800994 Force two-norm initial, final = 1.03283 6.34748e-05 Force max component initial, final = 0.975103 2.59606e-05 Final line search alpha, max atom move = 1 2.59606e-05 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56295 | 0.56295 | 0.56295 | 0.0 | 78.83 Neigh | 0.048836 | 0.048836 | 0.048836 | 0.0 | 6.84 Comm | 0.030264 | 0.030264 | 0.030264 | 0.0 | 4.24 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.01 Modify | 0.00044346 | 0.00044346 | 0.00044346 | 0.0 | 0.06 Other | | 0.07154 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4280 ave 4280 max 4280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 68 Dangerous builds = 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 : 1648953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648953 -409.74565 -409.74565 276.88914 -177.79674 -6.5880596 1015.0522 -409.74565 0 1649000 -409.74981 -409.74981 64.840926 10.396468 63.918348 120.20796 -409.74981 0 1649100 -409.74997 -409.74997 0.74612226 2.5129756 -3.1158797 2.8412709 -409.74997 0 1649200 -409.74997 -409.74997 0.39483138 0.62227123 0.090408571 0.47181434 -409.74997 0 1649300 -409.74997 -409.74997 0.016392879 0.021652285 -0.00065757771 0.028183929 -409.74997 0 1649400 -409.74997 -409.74997 0.00013397912 1.3113412e-05 0.00022068334 0.0001681406 -409.74997 0 1649426 -409.74997 -409.74997 1.6360216e-05 -8.3130799e-05 0.00012909958 3.1118635e-06 -409.74997 0 Loop time of 0.955709 on 1 procs for 473 steps with 116 atoms 59.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.745649015 -409.749969137 -409.749969137 Force two-norm initial, final = 0.92176 2.4191e-07 Force max component initial, final = 0.8699 1.10666e-07 Final line search alpha, max atom move = 1 1.10666e-07 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7841 | 0.7841 | 0.7841 | 0.0 | 82.04 Neigh | 0.042727 | 0.042727 | 0.042727 | 0.0 | 4.47 Comm | 0.018088 | 0.018088 | 0.018088 | 0.0 | 1.89 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00053763 | 0.00053763 | 0.00053763 | 0.0 | 0.06 Other | | 0.1101 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 77 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 : 1649426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649426 -409.67963 -409.67963 235.94537 -158.73419 1.7234058 864.8469 -409.67963 0 1649500 -409.68273 -409.68273 -2.1800695 -5.1524574 -4.1040503 2.7162991 -409.68273 0 1649600 -409.68277 -409.68277 -1.9299746 -0.67071802 -4.0829217 -1.0362842 -409.68277 0 1649700 -409.68277 -409.68277 0.024536192 0.34488742 -0.64019595 0.36891711 -409.68277 0 1649800 -409.68277 -409.68277 0.019447362 -0.047911814 0.035974817 0.070279083 -409.68277 0 1649900 -409.68277 -409.68277 -0.035930422 -0.047538896 -0.15183623 0.091583857 -409.68277 0 1650000 -409.68277 -409.68277 -0.0050975716 0.0056363134 -0.036482304 0.015553276 -409.68277 0 1650095 -409.68277 -409.68277 0.0068557241 0.018624062 0.00070663678 0.0012364731 -409.68277 0 Loop time of 0.859621 on 1 procs for 669 steps with 116 atoms 91.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.679628136 -409.682771093 -409.682771093 Force two-norm initial, final = 0.785995 1.63388e-05 Force max component initial, final = 0.741382 1.59714e-05 Final line search alpha, max atom move = 1 1.59714e-05 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72298 | 0.72298 | 0.72298 | 0.0 | 84.10 Neigh | 0.029786 | 0.029786 | 0.029786 | 0.0 | 3.46 Comm | 0.024141 | 0.024141 | 0.024141 | 0.0 | 2.81 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00077176 | 0.00077176 | 0.00077176 | 0.0 | 0.09 Other | | 0.08181 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4275 ave 4275 max 4275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19523 ave 19523 max 19523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19523 Ave neighs/atom = 168.302 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 : 1650095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650095 -409.62606 -409.62606 215.76997 -120.32121 50.699031 716.93208 -409.62606 0 1650100 -409.62751 -409.62751 -372.11589 -229.95498 -361.87034 -524.52235 -409.62751 0 1650200 -409.62825 -409.62825 0.14023271 3.1146934 -4.2377921 1.5437968 -409.62825 0 1650300 -409.62825 -409.62825 -0.29827128 -0.040090266 -0.52505671 -0.32966686 -409.62825 0 1650400 -409.62825 -409.62825 -0.08917531 -0.075180741 -0.10550886 -0.086836326 -409.62825 0 1650500 -409.62825 -409.62825 -1.0394848e-05 0.00081034704 -0.00072621062 -0.00011532096 -409.62825 0 1650600 -409.62825 -409.62825 2.0489387e-07 1.1156103e-07 2.9499411e-07 2.0812646e-07 -409.62825 0 1650700 -409.62825 -409.62825 -1.3832087e-09 -1.7568895e-09 1.616584e-09 -4.0093205e-09 -409.62825 0 1650776 -409.62825 -409.62825 1.2134787e-09 2.5258759e-09 3.0033815e-09 -1.8888214e-09 -409.62825 0 Loop time of 0.830884 on 1 procs for 681 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.626064376 -409.628247843 -409.628247843 Force two-norm initial, final = 0.651123 4.42247e-12 Force max component initial, final = 0.614738 2.57571e-12 Final line search alpha, max atom move = 1 2.57571e-12 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70303 | 0.70303 | 0.70303 | 0.0 | 84.61 Neigh | 0.027285 | 0.027285 | 0.027285 | 0.0 | 3.28 Comm | 0.024038 | 0.024038 | 0.024038 | 0.0 | 2.89 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.0007844 | 0.0007844 | 0.0007844 | 0.0 | 0.09 Other | | 0.0756 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4284 ave 4284 max 4284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 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 : 1650776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650776 -409.58579 -409.58579 156.08893 -89.483027 20.112622 537.63719 -409.58579 0 1650800 -409.58689 -409.58689 156.99388 173.5443 218.23334 79.204004 -409.58689 0 1650900 -409.58703 -409.58703 -0.6957684 -0.74757293 -0.89205878 -0.44767349 -409.58703 0 1651000 -409.58703 -409.58703 -0.57437897 -1.1480291 -1.1442322 0.56912441 -409.58703 0 1651100 -409.58703 -409.58703 -0.55811412 -0.92870295 -1.0922169 0.34657743 -409.58703 0 1651200 -409.58703 -409.58703 0.085183211 0.41516206 0.24141755 -0.40102998 -409.58703 0 1651300 -409.58703 -409.58703 0.025078183 -0.0092815882 0.19682713 -0.112311 -409.58703 0 1651400 -409.58703 -409.58703 0.0038291634 0.0064231862 0.04208467 -0.037020366 -409.58703 0 1651500 -409.58703 -409.58703 0.0013462892 0.021599333 -0.029112488 0.011552023 -409.58703 0 1651600 -409.58703 -409.58703 9.5082904e-05 9.9726361e-05 8.3908559e-05 0.00010161379 -409.58703 0 1651700 -409.58703 -409.58703 3.2294188e-06 4.1001859e-06 2.7592826e-06 2.828788e-06 -409.58703 0 1651800 -409.58703 -409.58703 2.1225609e-09 3.8917009e-09 -1.0407621e-09 3.516744e-09 -409.58703 0 1651817 -409.58703 -409.58703 3.3533526e-09 4.3863444e-09 3.1528712e-09 2.5208421e-09 -409.58703 0 Loop time of 1.29453 on 1 procs for 1041 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.585794191 -409.587030647 -409.587030647 Force two-norm initial, final = 0.48739 5.38128e-12 Force max component initial, final = 0.461109 3.76291e-12 Final line search alpha, max atom move = 1 3.76291e-12 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0998 | 1.0998 | 1.0998 | 0.0 | 84.96 Neigh | 0.036295 | 0.036295 | 0.036295 | 0.0 | 2.80 Comm | 0.037402 | 0.037402 | 0.037402 | 0.0 | 2.89 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.02 Modify | 0.0012283 | 0.0012283 | 0.0012283 | 0.0 | 0.09 Other | | 0.1196 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4285 ave 4285 max 4285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 62 Dangerous builds = 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 : 1651817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651817 -409.55798 -409.55798 99.179809 -60.211181 1.5237912 356.22682 -409.55798 0 1651900 -409.55853 -409.55853 -18.35803 -24.881353 -16.731566 -13.461171 -409.55853 0 1652000 -409.55854 -409.55854 1.7198464 2.5996444 1.2095679 1.350327 -409.55854 0 1652100 -409.55854 -409.55854 0.11622871 0.075859157 0.19423056 0.07859641 -409.55854 0 1652200 -409.55854 -409.55854 0.032382804 0.021495875 0.03093899 0.044713547 -409.55854 0 1652300 -409.55854 -409.55854 0.0010734112 0.001726431 0.0019978029 -0.00050400041 -409.55854 0 1652389 -409.55854 -409.55854 1.0069204e-06 -6.2184745e-06 1.9248169e-07 9.0467538e-06 -409.55854 0 Loop time of 0.7271 on 1 procs for 572 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.557979571 -409.558535919 -409.558535919 Force two-norm initial, final = 0.322911 9.43782e-09 Force max component initial, final = 0.305574 7.76012e-09 Final line search alpha, max atom move = 1 7.76012e-09 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58144 | 0.58144 | 0.58144 | 0.0 | 79.97 Neigh | 0.043836 | 0.043836 | 0.043836 | 0.0 | 6.03 Comm | 0.020858 | 0.020858 | 0.020858 | 0.0 | 2.87 Output | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 0.01 Modify | 0.00065804 | 0.00065804 | 0.00065804 | 0.0 | 0.09 Other | | 0.08021 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4286 ave 4286 max 4286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1652389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652389 -409.5433 -409.5433 91.523635 67.456017 -2.7827485 209.89764 -409.5433 0 1652400 -409.54347 -409.54347 -11.858467 15.086515 -14.941738 -35.720179 -409.54347 0 1652500 -409.54351 -409.54351 3.0174914 5.271648 1.0584384 2.7223879 -409.54351 0 1652600 -409.54351 -409.54351 0.42863984 0.24038216 0.5145517 0.53098566 -409.54351 0 1652700 -409.54351 -409.54351 0.085851795 0.033788987 0.086296168 0.13747023 -409.54351 0 1652800 -409.54351 -409.54351 0.0025352006 0.00038774426 -0.0014900917 0.0087079494 -409.54351 0 1652900 -409.54351 -409.54351 0.002497191 0.0018353257 0.0035829102 0.0020733372 -409.54351 0 1653000 -409.54351 -409.54351 1.3048473e-06 3.3465343e-06 4.3250625e-06 -3.7570548e-06 -409.54351 0 1653100 -409.54351 -409.54351 2.157885e-06 2.255351e-06 2.1004996e-06 2.1178043e-06 -409.54351 0 1653200 -409.54351 -409.54351 -2.7609066e-08 -2.1371975e-08 -4.2421212e-08 -1.9034011e-08 -409.54351 0 1653300 -409.54351 -409.54351 -6.4119759e-09 -8.4623001e-09 -3.9495833e-09 -6.8240444e-09 -409.54351 0 1653315 -409.54351 -409.54351 9.251341e-11 7.6335432e-09 -2.2590161e-09 -5.0969868e-09 -409.54351 0 Loop time of 1.13874 on 1 procs for 926 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.543304821 -409.543510081 -409.543510081 Force two-norm initial, final = 0.196847 8.16767e-12 Force max component initial, final = 0.180072 6.5492e-12 Final line search alpha, max atom move = 1 6.5492e-12 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98563 | 0.98563 | 0.98563 | 0.0 | 86.55 Neigh | 0.014843 | 0.014843 | 0.014843 | 0.0 | 1.30 Comm | 0.031778 | 0.031778 | 0.031778 | 0.0 | 2.79 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.02 Modify | 0.0010502 | 0.0010502 | 0.0010502 | 0.0 | 0.09 Other | | 0.1052 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4294 ave 4294 max 4294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1653315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653315 -409.54279 -409.54279 2.4959854 0.50841669 -2.5473353 9.5268747 -409.54279 0 1653400 -409.54279 -409.54279 -0.22308218 1.5224481 -1.3527718 -0.83892277 -409.54279 0 1653500 -409.54279 -409.54279 -0.6157986 -0.60925329 -0.22045121 -1.0176913 -409.54279 0 1653600 -409.54279 -409.54279 -0.00036052143 0.077772409 0.035717943 -0.11457192 -409.54279 0 1653700 -409.54279 -409.54279 0.0030618919 -0.0093788767 0.010616414 0.0079481389 -409.54279 0 1653800 -409.54279 -409.54279 9.7220126e-05 0.00031831841 -0.00016893424 0.00014227621 -409.54279 0 1653900 -409.54279 -409.54279 -1.8338752e-06 6.6362384e-06 -7.7914199e-06 -4.3464442e-06 -409.54279 0 1654000 -409.54279 -409.54279 6.9113646e-08 7.7207167e-08 5.1862152e-08 7.8271618e-08 -409.54279 0 1654100 -409.54279 -409.54279 -2.0486279e-09 -2.5400543e-09 -2.003478e-09 -1.6023513e-09 -409.54279 0 1654200 -409.54279 -409.54279 4.6774076e-09 6.8696952e-09 2.6863694e-09 4.4761582e-09 -409.54279 0 1654209 -409.54279 -409.54279 -1.1046012e-09 2.0298004e-09 -3.1446092e-09 -2.1989947e-09 -409.54279 0 Loop time of 1.01486 on 1 procs for 894 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.542785903 -409.542794574 -409.542794574 Force two-norm initial, final = 0.0139369 3.83087e-12 Force max component initial, final = 0.00817392 2.69804e-12 Final line search alpha, max atom move = 1 2.69804e-12 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88262 | 0.88262 | 0.88262 | 0.0 | 86.97 Neigh | 0.0019269 | 0.0019269 | 0.0019269 | 0.0 | 0.19 Comm | 0.029234 | 0.029234 | 0.029234 | 0.0 | 2.88 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.0010238 | 0.0010238 | 0.0010238 | 0.0 | 0.10 Other | | 0.09988 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4285 ave 4285 max 4285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 4 Dangerous builds = 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 : 1654209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654209 -409.55616 -409.55616 -94.263413 -78.019997 -7.7383867 -197.03186 -409.55616 0 1654300 -409.55634 -409.55634 -1.274921 -1.3279615 -0.19840337 -2.2983982 -409.55634 0 1654400 -409.55634 -409.55634 -1.1699509 -1.1104553 -1.1585263 -1.2408713 -409.55634 0 1654500 -409.55634 -409.55634 -0.71763068 -0.80466756 -0.62625611 -0.72196836 -409.55634 0 1654600 -409.55634 -409.55634 0.82495758 -0.32932577 2.2756843 0.52851419 -409.55634 0 1654700 -409.55634 -409.55634 0.059700946 -0.032862596 0.089672878 0.12229255 -409.55634 0 1654780 -409.55634 -409.55634 0.01610268 0.0039973265 0.0049032492 0.039407466 -409.55634 0 Loop time of 0.676752 on 1 procs for 571 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.556157337 -409.556339204 -409.556339204 Force two-norm initial, final = 0.188963 3.99955e-05 Force max component initial, final = 0.169051 3.38103e-05 Final line search alpha, max atom move = 1 3.38103e-05 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57809 | 0.57809 | 0.57809 | 0.0 | 85.42 Neigh | 0.011238 | 0.011238 | 0.011238 | 0.0 | 1.66 Comm | 0.02001 | 0.02001 | 0.02001 | 0.0 | 2.96 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.000664 | 0.000664 | 0.000664 | 0.0 | 0.10 Other | | 0.06664 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4284 ave 4284 max 4284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1654780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654780 -409.583 -409.583 -92.155581 61.473433 -8.2285099 -329.71167 -409.583 0 1654800 -409.58343 -409.58343 8.481008 4.3545907 -13.570867 34.659301 -409.58343 0 1654900 -409.58349 -409.58349 -0.5532664 -0.22064548 1.024455 -2.4636087 -409.58349 0 1655000 -409.58349 -409.58349 -0.37670109 -0.44293508 -0.33203957 -0.35512862 -409.58349 0 1655100 -409.58349 -409.58349 -0.12042321 -0.15131927 -0.17083826 -0.039112091 -409.58349 0 1655200 -409.58349 -409.58349 -0.0031918368 0.021716478 -0.041079278 0.0097872898 -409.58349 0 1655287 -409.58349 -409.58349 9.1060957e-06 1.7095211e-05 6.933791e-06 3.2892849e-06 -409.58349 0 Loop time of 0.68212 on 1 procs for 507 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.582995911 -409.583489072 -409.583489072 Force two-norm initial, final = 0.299773 1.49445e-07 Force max component initial, final = 0.282863 4.20646e-08 Final line search alpha, max atom move = 1 4.20646e-08 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53034 | 0.53034 | 0.53034 | 0.0 | 77.75 Neigh | 0.057075 | 0.057075 | 0.057075 | 0.0 | 8.37 Comm | 0.019197 | 0.019197 | 0.019197 | 0.0 | 2.81 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00060034 | 0.00060034 | 0.00060034 | 0.0 | 0.09 Other | | 0.07481 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4283 ave 4283 max 4283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19546 ave 19546 max 19546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19546 Ave neighs/atom = 168.5 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 : 1655287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655287 -409.62223 -409.62223 -134.00342 91.515606 -6.3204954 -487.20536 -409.62223 0 1655300 -409.62313 -409.62313 -14.762444 -2.9855537 -11.101558 -30.200221 -409.62313 0 1655400 -409.6233 -409.6233 4.249888 7.6922342 5.7282528 -0.67082295 -409.6233 0 1655500 -409.62331 -409.62331 0.19717994 -0.16876801 2.6231646 -1.8628568 -409.62331 0 1655600 -409.62331 -409.62331 0.036571675 -0.02326974 0.087402622 0.045582144 -409.62331 0 1655700 -409.62331 -409.62331 3.7703642e-05 3.3918269e-05 -0.00051218704 0.0005913797 -409.62331 0 1655800 -409.62331 -409.62331 4.6665954e-08 -5.4434608e-07 9.3751435e-07 -2.5317041e-07 -409.62331 0 1655832 -409.62331 -409.62331 -4.9698781e-07 -2.7094842e-07 -7.0840184e-07 -5.1161318e-07 -409.62331 0 Loop time of 0.735849 on 1 procs for 545 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.622225209 -409.623312224 -409.623312224 Force two-norm initial, final = 0.44279 8.15632e-10 Force max component initial, final = 0.417933 6.07599e-10 Final line search alpha, max atom move = 1 6.07599e-10 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6033 | 0.6033 | 0.6033 | 0.0 | 81.99 Neigh | 0.035781 | 0.035781 | 0.035781 | 0.0 | 4.86 Comm | 0.020977 | 0.020977 | 0.020977 | 0.0 | 2.85 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00062299 | 0.00062299 | 0.00062299 | 0.0 | 0.08 Other | | 0.07504 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4289 ave 4289 max 4289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19538 ave 19538 max 19538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19538 Ave neighs/atom = 168.431 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 : 1655832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655832 -409.67427 -409.67427 -212.86274 103.47293 -75.395312 -666.66585 -409.67427 0 1655900 -409.67628 -409.67628 5.3189373 5.8654226 6.8690776 3.2223115 -409.67628 0 1656000 -409.67632 -409.67632 0.1265399 0.49310416 0.21281861 -0.32630306 -409.67632 0 1656100 -409.67632 -409.67632 0.70981891 0.92760209 0.27920231 0.92265233 -409.67632 0 1656200 -409.67632 -409.67632 0.00075396104 -0.0015261006 0.0042425402 -0.00045455645 -409.67632 0 1656300 -409.67632 -409.67632 6.4450434e-08 1.3645579e-06 1.5573352e-06 -2.7285418e-06 -409.67632 0 1656367 -409.67632 -409.67632 -2.9758798e-08 -5.7132307e-08 -8.7990084e-09 -2.334508e-08 -409.67632 0 Loop time of 0.721807 on 1 procs for 535 steps with 116 atoms 88.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.674273387 -409.676322159 -409.676322159 Force two-norm initial, final = 0.606326 5.48937e-11 Force max component initial, final = 0.571785 4.89841e-11 Final line search alpha, max atom move = 1 4.89841e-11 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58575 | 0.58575 | 0.58575 | 0.0 | 81.15 Neigh | 0.030777 | 0.030777 | 0.030777 | 0.0 | 4.26 Comm | 0.019937 | 0.019937 | 0.019937 | 0.0 | 2.76 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00064898 | 0.00064898 | 0.00064898 | 0.0 | 0.09 Other | | 0.08459 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4280 ave 4280 max 4280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19546 ave 19546 max 19546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19546 Ave neighs/atom = 168.5 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 : 1656367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656367 -409.7392 -409.7392 -211.95229 143.66328 0.30215384 -779.82232 -409.7392 0 1656400 -409.7419 -409.7419 38.546776 52.151614 39.494638 23.994078 -409.7419 0 1656500 -409.74204 -409.74204 -2.7030926 -4.2635094 1.1084283 -4.9541968 -409.74204 0 1656600 -409.74204 -409.74204 0.19002103 -1.5769018 2.0641184 0.082846501 -409.74204 0 1656700 -409.74204 -409.74204 0.13167382 0.071210373 0.2129919 0.11081919 -409.74204 0 1656800 -409.74204 -409.74204 0.00049465177 0.0004782543 0.00048568918 0.00052001184 -409.74204 0 1656900 -409.74204 -409.74204 -1.0783512e-07 -5.9084999e-07 3.3660677e-07 -6.9262146e-08 -409.74204 0 1656915 -409.74204 -409.74204 1.3471889e-07 4.5981628e-08 2.6929648e-07 8.8878564e-08 -409.74204 0 Loop time of 0.717056 on 1 procs for 548 steps with 116 atoms 88.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.739195927 -409.742038781 -409.742038781 Force two-norm initial, final = 0.70857 2.46751e-10 Force max component initial, final = 0.668678 2.30867e-10 Final line search alpha, max atom move = 1 2.30867e-10 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61584 | 0.61584 | 0.61584 | 0.0 | 85.88 Neigh | 0.021143 | 0.021143 | 0.021143 | 0.0 | 2.95 Comm | 0.019219 | 0.019219 | 0.019219 | 0.0 | 2.68 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00063515 | 0.00063515 | 0.00063515 | 0.0 | 0.09 Other | | 0.0601 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4279 ave 4279 max 4279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19514 ave 19514 max 19514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19514 Ave neighs/atom = 168.224 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1656915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656915 -409.81549 -409.81549 -244.29337 161.92859 6.7693811 -901.57809 -409.81549 0 1657000 -409.81934 -409.81934 -29.163496 -9.9599561 -29.805011 -47.72552 -409.81934 0 1657100 -409.81935 -409.81935 -2.8065878 -3.7551984 -2.1941846 -2.4703803 -409.81935 0 1657200 -409.81935 -409.81935 -1.1027222 -2.0894835 -0.59298081 -0.62570225 -409.81935 0 1657300 -409.81935 -409.81935 1.2754689 -0.16439969 0.067626966 3.9231795 -409.81935 0 1657400 -409.81935 -409.81935 -0.01203711 0.011108877 -0.0063714012 -0.040848807 -409.81935 0 1657500 -409.81935 -409.81935 -0.020002107 -0.012234132 -0.028533529 -0.019238661 -409.81935 0 1657600 -409.81935 -409.81935 -0.00019839774 -0.00017867427 -0.00031409923 -0.0001024197 -409.81935 0 1657698 -409.81935 -409.81935 -7.2327911e-09 4.9528975e-08 1.1581998e-07 -1.8704733e-07 -409.81935 0 Loop time of 0.970979 on 1 procs for 783 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.815493553 -409.81934998 -409.81934998 Force two-norm initial, final = 0.818979 2.8647e-10 Force max component initial, final = 0.772892 1.60369e-10 Final line search alpha, max atom move = 1 1.60369e-10 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79897 | 0.79897 | 0.79897 | 0.0 | 82.28 Neigh | 0.027641 | 0.027641 | 0.027641 | 0.0 | 2.85 Comm | 0.027008 | 0.027008 | 0.027008 | 0.0 | 2.78 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.016451 | 0.016451 | 0.016451 | 0.0 | 1.69 Other | | 0.1008 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 1657698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657698 -409.90293 -409.90293 -317.97048 140.19723 19.290415 -1113.3991 -409.90293 0 1657700 -409.9033 -409.9033 -101.45064 -164.31423 -173.05527 33.017591 -409.9033 0 1657800 -409.90842 -409.90842 -4.4171515 -11.282096 7.2119082 -9.181267 -409.90842 0 1657900 -409.90843 -409.90843 0.17229781 -0.53953969 0.81037379 0.24605934 -409.90843 0 1658000 -409.90843 -409.90843 -0.14525536 0.9765138 -0.68750483 -0.72477504 -409.90843 0 1658100 -409.90843 -409.90843 -0.028286229 0.01160069 -0.13520633 0.038746951 -409.90843 0 1658200 -409.90843 -409.90843 -0.0009620122 -0.016554602 0.0031013248 0.010567241 -409.90843 0 1658300 -409.90843 -409.90843 1.6519829e-05 6.6054955e-06 4.2898135e-05 5.5856855e-08 -409.90843 0 1658400 -409.90843 -409.90843 -1.4296238e-08 3.001705e-07 6.6313899e-08 -4.0937311e-07 -409.90843 0 1658435 -409.90843 -409.90843 -4.229284e-09 1.225407e-09 5.3111004e-08 -6.7024263e-08 -409.90843 0 Loop time of 0.929845 on 1 procs for 737 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.902928973 -409.908429321 -409.908429321 Force two-norm initial, final = 0.999185 8.55465e-11 Force max component initial, final = 0.954211 5.74512e-11 Final line search alpha, max atom move = 1 5.74512e-11 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76434 | 0.76434 | 0.76434 | 0.0 | 82.20 Neigh | 0.037726 | 0.037726 | 0.037726 | 0.0 | 4.06 Comm | 0.026356 | 0.026356 | 0.026356 | 0.0 | 2.83 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00083089 | 0.00083089 | 0.00083089 | 0.0 | 0.09 Other | | 0.1004 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4285 ave 4285 max 4285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 72 Dangerous builds = 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 : 1658435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658435 -410.00141 -410.00141 -358.02004 103.14615 21.874784 -1199.0811 -410.00141 0 1658500 -410.00783 -410.00783 -65.458066 -172.1133 -41.521218 17.260314 -410.00783 0 1658600 -410.00795 -410.00795 4.2056689 3.0897823 4.2762018 5.2510226 -410.00795 0 1658700 -410.00796 -410.00796 0.59843901 0.16480753 0.81997278 0.8105367 -410.00796 0 1658800 -410.00796 -410.00796 -0.53094899 -0.089862796 -1.7797967 0.27681256 -410.00796 0 1658900 -410.00796 -410.00796 -0.077379289 -0.23006023 -0.016928947 0.014851314 -410.00796 0 1659000 -410.00796 -410.00796 -0.15322258 -0.64251094 0.2084188 -0.025575612 -410.00796 0 1659100 -410.00796 -410.00796 -0.037370337 -0.065124616 0.06465086 -0.11163725 -410.00796 0 1659200 -410.00796 -410.00796 0.059252671 0.059533671 0.057073613 0.061150728 -410.00796 0 1659300 -410.00796 -410.00796 -0.00048932721 -0.00066087338 -0.00034961229 -0.00045749594 -410.00796 0 1659324 -410.00796 -410.00796 -5.8579891e-05 -8.2044291e-05 -2.6001936e-05 -6.7693446e-05 -410.00796 0 Loop time of 1.13983 on 1 procs for 889 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.001405084 -410.007957902 -410.007957902 Force two-norm initial, final = 1.07353 1.92411e-07 Force max component initial, final = 1.02729 7.02501e-08 Final line search alpha, max atom move = 1 7.02501e-08 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93135 | 0.93135 | 0.93135 | 0.0 | 81.71 Neigh | 0.058884 | 0.058884 | 0.058884 | 0.0 | 5.17 Comm | 0.04962 | 0.04962 | 0.04962 | 0.0 | 4.35 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.02 Modify | 0.00097632 | 0.00097632 | 0.00097632 | 0.0 | 0.09 Other | | 0.09883 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 114 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1659324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659324 -410.10778 -410.10778 -342.76874 101.9295 47.623903 -1177.8596 -410.10778 0 1659400 -410.1145 -410.1145 13.367583 53.254018 28.042321 -41.193591 -410.1145 0 1659500 -410.11458 -410.11458 -0.82783492 2.1910612 -0.20696294 -4.467603 -410.11458 0 1659600 -410.11458 -410.11458 -0.54429457 1.1973569 -1.2452086 -1.5850321 -410.11458 0 1659700 -410.11458 -410.11458 0.017868207 -0.35108612 0.41460758 -0.0099168419 -410.11458 0 1659800 -410.11458 -410.11458 0.0023171658 0.0037072261 0.0079937827 -0.0047495115 -410.11458 0 1659900 -410.11458 -410.11458 0.00031279847 0.0001273027 0.00052340762 0.00028768508 -410.11458 0 1660000 -410.11458 -410.11458 5.5445431e-07 2.613224e-05 -1.8972422e-05 -5.4964557e-06 -410.11458 0 1660100 -410.11458 -410.11458 2.7679186e-08 1.8891118e-07 -1.3497767e-07 2.9104052e-08 -410.11458 0 1660200 -410.11458 -410.11458 2.4588064e-09 1.7315329e-09 -1.8118376e-09 7.4567241e-09 -410.11458 0 1660300 -410.11458 -410.11458 7.7424971e-10 -8.5386621e-12 1.5550456e-09 7.762422e-10 -410.11458 0 1660319 -410.11458 -410.11458 9.451837e-10 2.3406957e-09 1.7298551e-09 -1.2349998e-09 -410.11458 0 Loop time of 1.17677 on 1 procs for 995 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.107775367 -410.114579031 -410.114579031 Force two-norm initial, final = 1.05963 3.15531e-12 Force max component initial, final = 1.00874 2.0035e-12 Final line search alpha, max atom move = 1 2.0035e-12 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97062 | 0.97062 | 0.97062 | 0.0 | 82.48 Neigh | 0.057413 | 0.057413 | 0.057413 | 0.0 | 4.88 Comm | 0.036628 | 0.036628 | 0.036628 | 0.0 | 3.11 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.02 Modify | 0.0010748 | 0.0010748 | 0.0010748 | 0.0 | 0.09 Other | | 0.1108 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 102 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1660319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660319 -410.21724 -410.21724 -321.31497 67.53267 61.7506 -1093.2282 -410.21724 0 1660400 -410.22403 -410.22403 35.581634 47.449834 -3.2794966 62.574563 -410.22403 0 1660500 -410.22407 -410.22407 0.071556062 -0.37737781 -0.50939321 1.1014392 -410.22407 0 1660600 -410.22407 -410.22407 0.072307712 0.031765492 0.85094815 -0.66579051 -410.22407 0 1660700 -410.22407 -410.22407 -0.035833356 -0.026203063 -0.036174103 -0.045122901 -410.22407 0 1660800 -410.22407 -410.22407 -0.058517648 -0.038251466 -0.06609781 -0.071203668 -410.22407 0 1660900 -410.22407 -410.22407 -0.00026812993 -0.0002658332 -0.00030556273 -0.00023299386 -410.22407 0 1660902 -410.22407 -410.22407 0.00038416435 0.0015984092 -6.2514559e-05 -0.00038340162 -410.22407 0 Loop time of 0.675003 on 1 procs for 583 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 = -410.217244815 -410.224071787 -410.224071787 Force two-norm initial, final = 0.988998 1.42054e-06 Force max component initial, final = 0.935935 1.3677e-06 Final line search alpha, max atom move = 1 1.3677e-06 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54999 | 0.54999 | 0.54999 | 0.0 | 81.48 Neigh | 0.040895 | 0.040895 | 0.040895 | 0.0 | 6.06 Comm | 0.021344 | 0.021344 | 0.021344 | 0.0 | 3.16 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.02 Modify | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.09 Other | | 0.06198 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4266 ave 4266 max 4266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 82 Dangerous builds = 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 : 1660902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660902 -410.3243 -410.3243 -268.4402 68.345474 133.51215 -1007.1782 -410.3243 0 1661000 -410.32998 -410.32998 -0.4513279 0.24978084 7.9398744 -9.543639 -410.32998 0 1661100 -410.32999 -410.32999 -0.024242187 -2.1146712 2.2802602 -0.23831556 -410.32999 0 1661200 -410.32999 -410.32999 0.086426056 -0.2770773 0.77049734 -0.23414188 -410.32999 0 1661300 -410.32999 -410.32999 0.31140985 0.18299856 0.4230596 0.3281714 -410.32999 0 1661400 -410.32999 -410.32999 -0.015079498 -0.026394459 -0.020194106 0.0013500713 -410.32999 0 1661500 -410.32999 -410.32999 0.00020182084 0.00023642441 0.00025348655 0.00011555157 -410.32999 0 1661600 -410.32999 -410.32999 -2.4921183e-05 -3.1807352e-06 -6.0755053e-05 -1.0827762e-05 -410.32999 0 1661700 -410.32999 -410.32999 1.6952895e-08 -1.7679657e-08 7.9273762e-08 -1.073542e-08 -410.32999 0 1661800 -410.32999 -410.32999 1.7391618e-08 3.3986974e-08 3.8912177e-09 1.4296663e-08 -410.32999 0 1661878 -410.32999 -410.32999 -1.612129e-09 1.4593967e-09 -2.4300754e-09 -3.8657083e-09 -410.32999 0 Loop time of 1.35408 on 1 procs for 976 steps with 116 atoms 82.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.324302496 -410.329991002 -410.329991002 Force two-norm initial, final = 0.919098 4.31373e-12 Force max component initial, final = 0.861975 3.30926e-12 Final line search alpha, max atom move = 1 3.30926e-12 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1424 | 1.1424 | 1.1424 | 0.0 | 84.36 Neigh | 0.037562 | 0.037562 | 0.037562 | 0.0 | 2.77 Comm | 0.065874 | 0.065874 | 0.065874 | 0.0 | 4.86 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.01 Modify | 0.00108 | 0.00108 | 0.00108 | 0.0 | 0.08 Other | | 0.107 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4275 ave 4275 max 4275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 68 Dangerous builds = 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 : 1661878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661878 -410.42069 -410.42069 -229.05137 -0.48185292 178.20953 -864.88179 -410.42069 0 1661900 -410.42483 -410.42483 -16.819811 -1.1975625 -32.609107 -16.652762 -410.42483 0 1662000 -410.42533 -410.42533 0.067092705 1.9837374 3.5929968 -5.3754561 -410.42533 0 1662100 -410.42533 -410.42533 0.77550109 0.92619031 0.56189905 0.8384139 -410.42533 0 1662200 -410.42533 -410.42533 0.24591989 0.51345767 0.17882789 0.045474131 -410.42533 0 1662300 -410.42533 -410.42533 -0.082068315 -0.069973403 -0.096427428 -0.079804115 -410.42533 0 1662400 -410.42533 -410.42533 -0.00015191376 -0.00021693975 -6.2740644e-05 -0.0001760609 -410.42533 0 1662500 -410.42533 -410.42533 -4.0724593e-07 -4.21685e-07 -4.9446475e-07 -3.0558805e-07 -410.42533 0 1662600 -410.42533 -410.42533 -7.445887e-10 3.5431809e-10 -4.2203679e-10 -2.1660474e-09 -410.42533 0 1662692 -410.42533 -410.42533 1.8650632e-09 1.983781e-09 4.3218983e-09 -7.1048971e-10 -410.42533 0 Loop time of 0.904672 on 1 procs for 814 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.420685602 -410.42533009 -410.42533009 Force two-norm initial, final = 0.798988 4.34175e-12 Force max component initial, final = 0.740007 3.69651e-12 Final line search alpha, max atom move = 1 3.69651e-12 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75574 | 0.75574 | 0.75574 | 0.0 | 83.54 Neigh | 0.035186 | 0.035186 | 0.035186 | 0.0 | 3.89 Comm | 0.028088 | 0.028088 | 0.028088 | 0.0 | 3.10 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00088739 | 0.00088739 | 0.00088739 | 0.0 | 0.10 Other | | 0.08461 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4276 ave 4276 max 4276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1662692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662692 -410.50041 -410.50041 -181.59307 -90.615358 233.28671 -687.45054 -410.50041 0 1662700 -410.50262 -410.50262 -208.7892 -9.8012546 -316.72837 -299.83797 -410.50262 0 1662800 -410.50329 -410.50329 -14.506422 -46.937887 23.416961 -19.998338 -410.50329 0 1662900 -410.50331 -410.50331 1.7345047 6.2362682 -0.87072038 -0.16203376 -410.50331 0 1663000 -410.50331 -410.50331 0.26690726 -0.17102218 0.7999033 0.17184066 -410.50331 0 1663100 -410.50331 -410.50331 -0.0066757505 -0.0067141712 -0.001300214 -0.012012866 -410.50331 0 1663200 -410.50331 -410.50331 4.6855587e-06 1.8317067e-05 1.800919e-05 -2.2269582e-05 -410.50331 0 1663300 -410.50331 -410.50331 5.5329172e-07 5.6599795e-07 5.4880036e-07 5.4507686e-07 -410.50331 0 1663400 -410.50331 -410.50331 4.0253061e-08 -8.321677e-09 3.4360172e-08 9.4720689e-08 -410.50331 0 1663422 -410.50331 -410.50331 1.3361687e-08 1.5098289e-08 9.8769112e-09 1.510986e-08 -410.50331 0 Loop time of 0.916522 on 1 procs for 730 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.500405661 -410.503314442 -410.503314442 Force two-norm initial, final = 0.660781 2.42323e-11 Force max component initial, final = 0.588056 1.2928e-11 Final line search alpha, max atom move = 1 1.2928e-11 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75878 | 0.75878 | 0.75878 | 0.0 | 82.79 Neigh | 0.046357 | 0.046357 | 0.046357 | 0.0 | 5.06 Comm | 0.027379 | 0.027379 | 0.027379 | 0.0 | 2.99 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00083447 | 0.00083447 | 0.00083447 | 0.0 | 0.09 Other | | 0.08299 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4277 ave 4277 max 4277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 77 Dangerous builds = 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 : 1663422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1663422 -410.5568 -410.5568 -161.74592 -219.66937 288.89668 -554.46506 -410.5568 0 1663500 -410.55848 -410.55848 11.581847 3.1098499 10.425311 21.21038 -410.55848 0 1663600 -410.5585 -410.5585 -9.0706112 -6.8693826 -12.280477 -8.0619741 -410.5585 0 1663700 -410.5585 -410.5585 0.37056848 0.17423623 0.52017746 0.41729175 -410.5585 0 1663800 -410.5585 -410.5585 -0.01214898 0.090109328 -0.34446634 0.21791007 -410.5585 0 1663900 -410.5585 -410.5585 0.0020497223 -0.0050028307 0.006442713 0.0047092847 -410.5585 0 1664000 -410.5585 -410.5585 0.00046399207 0.00032214534 0.00054736197 0.00052246888 -410.5585 0 1664100 -410.5585 -410.5585 1.4114347e-07 2.0655717e-07 2.2412529e-07 -7.2520306e-09 -410.5585 0 1664200 -410.5585 -410.5585 5.43002e-08 2.1629317e-08 6.8361627e-08 7.2909656e-08 -410.5585 0 1664300 -410.5585 -410.5585 6.5439336e-10 -3.5683635e-10 2.3334572e-09 -1.3440798e-11 -410.5585 0 1664302 -410.5585 -410.5585 6.9798866e-09 1.2129499e-08 -5.6504052e-09 1.4460566e-08 -410.5585 0 Loop time of 1.07663 on 1 procs for 880 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.556803032 -410.558500396 -410.558500396 Force two-norm initial, final = 0.587713 1.74075e-11 Force max component initial, final = 0.474227 1.237e-11 Final line search alpha, max atom move = 1 1.237e-11 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88962 | 0.88962 | 0.88962 | 0.0 | 82.63 Neigh | 0.04369 | 0.04369 | 0.04369 | 0.0 | 4.06 Comm | 0.046341 | 0.046341 | 0.046341 | 0.0 | 4.30 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.02 Modify | 0.00097203 | 0.00097203 | 0.00097203 | 0.0 | 0.09 Other | | 0.09581 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 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 : 1664302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664302 -410.5877 -410.5877 -84.757886 -299.94337 338.96861 -293.2989 -410.5877 0 1664400 -410.58825 -410.58825 0.42090098 -0.56613355 0.91307844 0.91575803 -410.58825 0 1664500 -410.58825 -410.58825 0.027060286 0.17372687 0.12109842 -0.21364444 -410.58825 0 1664600 -410.58825 -410.58825 0.010102414 0.056140772 0.052817322 -0.078650853 -410.58825 0 1664700 -410.58825 -410.58825 -0.00064428144 -0.00049360687 -0.00091960175 -0.00051963571 -410.58825 0 1664732 -410.58825 -410.58825 -1.3119886e-06 -5.5846085e-06 -4.6217233e-06 6.2703661e-06 -410.58825 0 Loop time of 0.543526 on 1 procs for 430 steps with 116 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.587695727 -410.588254478 -410.588254478 Force two-norm initial, final = 0.469014 2.7299e-08 Force max component initial, final = 0.289879 5.36277e-09 Final line search alpha, max atom move = 1 5.36277e-09 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44723 | 0.44723 | 0.44723 | 0.0 | 82.28 Neigh | 0.031892 | 0.031892 | 0.031892 | 0.0 | 5.87 Comm | 0.015299 | 0.015299 | 0.015299 | 0.0 | 2.81 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00051069 | 0.00051069 | 0.00051069 | 0.0 | 0.09 Other | | 0.04848 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 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 : 1664732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664732 -410.59354 -410.59354 -17.789398 -362.86678 363.8136 -54.315017 -410.59354 0 1664800 -410.59367 -410.59367 -0.7078341 -3.8163075 1.3816024 0.3112028 -410.59367 0 1664900 -410.59367 -410.59367 0.0017266841 0.16929633 0.057627936 -0.22174421 -410.59367 0 1665000 -410.59367 -410.59367 -0.046210811 -0.16897967 -0.071258853 0.10160609 -410.59367 0 1665100 -410.59367 -410.59367 -0.25678059 -0.33280103 -0.40462804 -0.032912711 -410.59367 0 1665200 -410.59367 -410.59367 -1.6510651e-05 -0.00010560246 4.8947839e-05 7.122666e-06 -410.59367 0 1665300 -410.59367 -410.59367 -1.7428427e-06 -1.8415987e-06 -1.1359326e-06 -2.2509969e-06 -410.59367 0 1665400 -410.59367 -410.59367 -3.0762024e-09 9.9438357e-08 6.5865868e-08 -1.7453283e-07 -410.59367 0 1665500 -410.59367 -410.59367 3.5040873e-09 -3.4265394e-08 7.2460481e-08 -2.7682825e-08 -410.59367 0 1665581 -410.59367 -410.59367 -1.1818916e-09 -6.3248146e-10 -1.7471171e-09 -1.1660762e-09 -410.59367 0 Loop time of 1.04286 on 1 procs for 849 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.593537679 -410.593671186 -410.593671186 Force two-norm initial, final = 0.442486 2.52788e-12 Force max component initial, final = 0.311105 1.49351e-12 Final line search alpha, max atom move = 1 1.49351e-12 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90464 | 0.90464 | 0.90464 | 0.0 | 86.75 Neigh | 0.0039122 | 0.0039122 | 0.0039122 | 0.0 | 0.38 Comm | 0.02767 | 0.02767 | 0.02767 | 0.0 | 2.65 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00102 | 0.00102 | 0.00102 | 0.0 | 0.10 Other | | 0.1054 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 1665581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665581 -410.57875 -410.57875 46.274306 -391.78477 377.59495 153.01273 -410.57875 0 1665600 -410.57897 -410.57897 6.2420668 8.9690717 4.2095573 5.5475715 -410.57897 0 1665700 -410.57899 -410.57899 0.045495495 0.07754016 0.2422649 -0.18331858 -410.57899 0 1665800 -410.57899 -410.57899 -0.015244947 -0.018906791 -0.0069691135 -0.019858938 -410.57899 0 1665845 -410.57899 -410.57899 -0.0042037718 0.0021547342 -0.0060671928 -0.0086988569 -410.57899 0 Loop time of 0.375987 on 1 procs for 264 steps with 116 atoms 74.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.578749655 -410.578987263 -410.578987263 Force two-norm initial, final = 0.485456 9.80048e-06 Force max component initial, final = 0.335019 7.43815e-06 Final line search alpha, max atom move = 1 7.43815e-06 Iterations, force evaluations = 264 528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29999 | 0.29999 | 0.29999 | 0.0 | 79.79 Neigh | 0.019132 | 0.019132 | 0.019132 | 0.0 | 5.09 Comm | 0.008445 | 0.008445 | 0.008445 | 0.0 | 2.25 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.02 Modify | 0.015921 | 0.015921 | 0.015921 | 0.0 | 4.23 Other | | 0.03243 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4284 ave 4284 max 4284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19566 ave 19566 max 19566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19566 Ave neighs/atom = 168.672 Neighbor list builds = 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 : 1665845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665845 -410.59178 -410.59178 -39.603642 -5.151653 18.539743 -132.19901 -410.59178 0 1665900 -410.59187 -410.59187 6.8068414 9.6864694 4.0666978 6.6673569 -410.59187 0 1666000 -410.59187 -410.59187 0.011299687 -0.54998885 0.77545353 -0.19156562 -410.59187 0 1666100 -410.59187 -410.59187 -0.0072801396 -0.83195295 0.0037273345 0.8063852 -410.59187 0 1666200 -410.59187 -410.59187 0.012967994 0.043112318 0.0098411866 -0.014049521 -410.59187 0 1666300 -410.59187 -410.59187 -3.0550301e-07 4.5744778e-05 -1.4334485e-05 -3.2326802e-05 -410.59187 0 1666400 -410.59187 -410.59187 1.1615128e-05 1.2072654e-05 1.2009089e-05 1.0763642e-05 -410.59187 0 1666500 -410.59187 -410.59187 -1.7634173e-08 -4.6760664e-08 -3.6981095e-09 -2.4437465e-09 -410.59187 0 1666576 -410.59187 -410.59187 -8.8860005e-10 -1.2801857e-09 1.3510057e-09 -2.7366202e-09 -410.59187 0 Loop time of 0.703551 on 1 procs for 731 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 = -410.591776562 -410.591868389 -410.591868389 Force two-norm initial, final = 0.120062 3.46442e-12 Force max component initial, final = 0.113049 2.34028e-12 Final line search alpha, max atom move = 1 2.34028e-12 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60998 | 0.60998 | 0.60998 | 0.0 | 86.70 Neigh | 0.0088682 | 0.0088682 | 0.0088682 | 0.0 | 1.26 Comm | 0.020187 | 0.020187 | 0.020187 | 0.0 | 2.87 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00069475 | 0.00069475 | 0.00069475 | 0.0 | 0.10 Other | | 0.0637 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4284 ave 4284 max 4284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 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 : 1666576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666576 -410.56438 -410.56438 85.349072 -400.27748 376.20645 280.11825 -410.56438 0 1666600 -410.56485 -410.56485 37.066889 17.592904 27.070179 66.537584 -410.56485 0 1666700 -410.56488 -410.56488 0.11138502 -1.8692608 1.5502751 0.65314069 -410.56488 0 1666800 -410.56488 -410.56488 -0.0031990467 0.20195999 -0.41162486 0.20006773 -410.56488 0 1666900 -410.56488 -410.56488 -0.13328733 -0.2191831 -0.085172986 -0.095505909 -410.56488 0 1666931 -410.56488 -410.56488 0.007913924 0.034452813 0.14316062 -0.15387166 -410.56488 0 Loop time of 0.359986 on 1 procs for 355 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.56437938 -410.564881494 -410.564881494 Force two-norm initial, final = 0.533154 0.000188308 Force max component initial, final = 0.342283 0.000131567 Final line search alpha, max atom move = 1 0.000131567 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30248 | 0.30248 | 0.30248 | 0.0 | 84.02 Neigh | 0.017466 | 0.017466 | 0.017466 | 0.0 | 4.85 Comm | 0.010326 | 0.010326 | 0.010326 | 0.0 | 2.87 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.09 Other | | 0.02933 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4283 ave 4283 max 4283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 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 : 1666931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666931 -410.52913 -410.52913 107.79135 -374.3262 340.51469 357.18557 -410.52913 0 1667000 -410.52984 -410.52984 -1.4540179 -5.5045726 -3.6265716 4.7690905 -410.52984 0 1667100 -410.52985 -410.52985 0.11779982 -0.10121442 -0.48780562 0.94241951 -410.52985 0 1667200 -410.52985 -410.52985 0.027425206 0.024206371 -0.35189797 0.40996722 -410.52985 0 1667300 -410.52985 -410.52985 0.060037663 0.10819559 -0.35058382 0.42250122 -410.52985 0 1667400 -410.52985 -410.52985 -0.0094648585 -0.0098024416 -0.0084064295 -0.010185704 -410.52985 0 1667435 -410.52985 -410.52985 -0.00036700667 0.00021208646 0.00031646346 -0.0016295699 -410.52985 0 Loop time of 0.499501 on 1 procs for 504 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 = -410.529131133 -410.529852135 -410.529852135 Force two-norm initial, final = 0.538992 1.60023e-06 Force max component initial, final = 0.320111 1.39341e-06 Final line search alpha, max atom move = 1 1.39341e-06 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41972 | 0.41972 | 0.41972 | 0.0 | 84.03 Neigh | 0.020128 | 0.020128 | 0.020128 | 0.0 | 4.03 Comm | 0.014984 | 0.014984 | 0.014984 | 0.0 | 3.00 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00043464 | 0.00043464 | 0.00043464 | 0.0 | 0.09 Other | | 0.04415 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 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 : 1667435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1667435 -410.49196 -410.49196 114.7676 -326.56632 294.01599 376.85313 -410.49196 0 1667500 -410.49269 -410.49269 -2.8249765 -1.5707047 -27.87724 20.973015 -410.49269 0 1667600 -410.49271 -410.49271 0.34874788 -0.12479719 0.4325162 0.73852463 -410.49271 0 1667700 -410.49271 -410.49271 0.44420019 -0.23536321 0.65081304 0.91715072 -410.49271 0 1667800 -410.49271 -410.49271 -0.079851698 2.8536563 -0.7501619 -2.3430495 -410.49271 0 1667900 -410.49271 -410.49271 0.088781675 0.0072807254 0.23434814 0.024716163 -410.49271 0 1668000 -410.49271 -410.49271 -0.0090971509 -0.0083089082 -0.011007479 -0.0079750657 -410.49271 0 1668100 -410.49271 -410.49271 8.1682101e-05 2.3899859e-05 8.4410079e-05 0.00013673637 -410.49271 0 1668200 -410.49271 -410.49271 6.3646829e-07 6.2456994e-07 4.8911043e-07 7.957245e-07 -410.49271 0 1668266 -410.49271 -410.49271 -7.752103e-09 4.5415162e-10 -1.7532857e-08 -6.1776039e-09 -410.49271 0 Loop time of 0.799149 on 1 procs for 831 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 = -410.4919604 -410.49271345 -410.49271345 Force two-norm initial, final = 0.505915 1.73255e-11 Force max component initial, final = 0.322298 1.49934e-11 Final line search alpha, max atom move = 1 1.49934e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67018 | 0.67018 | 0.67018 | 0.0 | 83.86 Neigh | 0.023095 | 0.023095 | 0.023095 | 0.0 | 2.89 Comm | 0.036253 | 0.036253 | 0.036253 | 0.0 | 4.54 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 0.10 Other | | 0.0687 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 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 : 1668266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668266 -410.4576 -410.4576 109.70289 -261.67246 239.74955 351.0316 -410.4576 0 1668300 -410.45819 -410.45819 -0.39531309 -7.2495577 5.059662 1.0039565 -410.45819 0 1668400 -410.45823 -410.45823 -0.48363976 -0.79434442 -0.34965281 -0.30692206 -410.45823 0 1668500 -410.45823 -410.45823 0.14028791 0.24000141 0.35951065 -0.17864833 -410.45823 0 1668600 -410.45823 -410.45823 0.10259984 0.042040355 0.12771048 0.13804868 -410.45823 0 1668700 -410.45823 -410.45823 -1.9283028e-05 -1.8014692e-05 -1.8485972e-05 -2.134842e-05 -410.45823 0 1668800 -410.45823 -410.45823 -2.1712784e-07 -3.1876855e-07 -3.5047144e-07 1.7856481e-08 -410.45823 0 1668900 -410.45823 -410.45823 -3.669843e-09 -6.0596648e-09 -5.8463599e-09 8.9649576e-10 -410.45823 0 1668909 -410.45823 -410.45823 -1.0751797e-09 -6.4370527e-10 -2.2426965e-09 -3.3913744e-10 -410.45823 0 Loop time of 0.62913 on 1 procs for 643 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 = -410.457598762 -410.458226148 -410.458226148 Force two-norm initial, final = 0.437609 2.26891e-12 Force max component initial, final = 0.30024 1.91812e-12 Final line search alpha, max atom move = 1 1.91812e-12 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.535 | 0.535 | 0.535 | 0.0 | 85.04 Neigh | 0.021494 | 0.021494 | 0.021494 | 0.0 | 3.42 Comm | 0.018419 | 0.018419 | 0.018419 | 0.0 | 2.93 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00057316 | 0.00057316 | 0.00057316 | 0.0 | 0.09 Other | | 0.05352 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4280 ave 4280 max 4280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 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 : 1668909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668909 -410.42949 -410.42949 96.813798 -172.43292 176.07326 286.80104 -410.42949 0 1669000 -410.4299 -410.4299 -3.3343752 11.301285 -6.3017026 -15.002708 -410.4299 0 1669100 -410.4299 -410.4299 0.35571643 0.64380795 0.26938952 0.15395181 -410.4299 0 1669200 -410.4299 -410.4299 0.06538883 0.038853848 0.15654085 0.00077179503 -410.4299 0 1669300 -410.4299 -410.4299 0.0003747367 -0.0002216116 0.00081811934 0.00052770237 -410.4299 0 1669393 -410.4299 -410.4299 -2.5447573e-07 -4.9187115e-07 2.2976224e-07 -5.0131829e-07 -410.4299 0 Loop time of 0.503851 on 1 procs for 484 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.429492258 -410.4299016 -410.4299016 Force two-norm initial, final = 0.332646 6.48079e-10 Force max component initial, final = 0.245323 4.28792e-10 Final line search alpha, max atom move = 1 4.28792e-10 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4254 | 0.4254 | 0.4254 | 0.0 | 84.43 Neigh | 0.016323 | 0.016323 | 0.016323 | 0.0 | 3.24 Comm | 0.015053 | 0.015053 | 0.015053 | 0.0 | 2.99 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00047827 | 0.00047827 | 0.00047827 | 0.0 | 0.09 Other | | 0.04652 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4279 ave 4279 max 4279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 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 : 1669393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669393 -410.41159 -410.41159 132.89318 45.901113 122.83839 229.94003 -410.41159 0 1669400 -410.41176 -410.41176 17.054895 14.496058 21.079644 15.588983 -410.41176 0 1669500 -410.41184 -410.41184 -0.42313404 -0.16568998 -0.85179889 -0.25191326 -410.41184 0 1669600 -410.41184 -410.41184 -0.3837168 0.1326835 -1.6690871 0.38525317 -410.41184 0 1669700 -410.41184 -410.41184 -0.053172629 -0.13454202 0.04477728 -0.069753147 -410.41184 0 1669800 -410.41184 -410.41184 0.0055517057 0.018529583 -0.016084651 0.014210185 -410.41184 0 1669867 -410.41184 -410.41184 -0.00017241467 0.00050810052 -0.0012549172 0.00022957263 -410.41184 0 Loop time of 0.479979 on 1 procs for 474 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 = -410.411586389 -410.41184089 -410.41184089 Force two-norm initial, final = 0.234692 1.26114e-06 Force max component initial, final = 0.196701 1.07362e-06 Final line search alpha, max atom move = 1 1.07362e-06 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41129 | 0.41129 | 0.41129 | 0.0 | 85.69 Neigh | 0.012903 | 0.012903 | 0.012903 | 0.0 | 2.69 Comm | 0.013803 | 0.013803 | 0.013803 | 0.0 | 2.88 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.02 Modify | 0.00047278 | 0.00047278 | 0.00047278 | 0.0 | 0.10 Other | | 0.04143 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4293 ave 4293 max 4293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 32 Dangerous builds = 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 : 1669867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669867 -410.40466 -410.40466 29.3071 -39.746909 43.14398 84.524229 -410.40466 0 1669900 -410.40469 -410.40469 1.9723801 -4.9549228 11.580508 -0.70844498 -410.40469 0 1670000 -410.40469 -410.40469 -0.013236263 0.11850697 -0.0066654312 -0.15155033 -410.40469 0 1670100 -410.40469 -410.40469 -0.0016039142 0.077282689 -0.014553516 -0.067540915 -410.40469 0 1670200 -410.40469 -410.40469 0.15850044 0.13604879 0.10092877 0.23852376 -410.40469 0 1670300 -410.40469 -410.40469 -0.00028930856 0.0070457773 -0.0035607917 -0.0043529113 -410.40469 0 1670400 -410.40469 -410.40469 -2.7292404e-05 -4.7172527e-05 -4.9274648e-05 1.4569963e-05 -410.40469 0 1670432 -410.40469 -410.40469 -5.1501836e-07 2.2621324e-06 1.5053044e-06 -5.3124919e-06 -410.40469 0 Loop time of 0.536613 on 1 procs for 565 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 = -410.40465861 -410.404690735 -410.404690735 Force two-norm initial, final = 0.090407 7.14712e-09 Force max component initial, final = 0.0723131 4.54492e-09 Final line search alpha, max atom move = 1 4.54492e-09 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46971 | 0.46971 | 0.46971 | 0.0 | 87.53 Neigh | 0.0056167 | 0.0056167 | 0.0056167 | 0.0 | 1.05 Comm | 0.014712 | 0.014712 | 0.014712 | 0.0 | 2.74 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00053501 | 0.00053501 | 0.00053501 | 0.0 | 0.10 Other | | 0.04591 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1670432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670432 -410.40709 -410.40709 -19.594821 39.611065 -37.869279 -60.526251 -410.40709 0 1670500 -410.40712 -410.40712 0.66514727 -5.3025171 0.74724876 6.5507102 -410.40712 0 1670600 -410.40712 -410.40712 0.13758881 0.1927574 0.1339058 0.086103233 -410.40712 0 1670700 -410.40712 -410.40712 0.25896044 0.29930576 0.20626069 0.27131486 -410.40712 0 1670800 -410.40712 -410.40712 -0.07964464 -0.04694602 -0.096976054 -0.095011847 -410.40712 0 1670900 -410.40712 -410.40712 3.8863398e-06 0.00011577142 -9.409744e-05 -1.0014956e-05 -410.40712 0 1670971 -410.40712 -410.40712 1.1118392e-07 1.2089384e-08 -5.0136055e-08 3.7159843e-07 -410.40712 0 Loop time of 0.518969 on 1 procs for 539 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.407087391 -410.407120951 -410.407120951 Force two-norm initial, final = 0.0722891 6.13317e-10 Force max component initial, final = 0.0517833 3.17926e-10 Final line search alpha, max atom move = 1 3.17926e-10 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45346 | 0.45346 | 0.45346 | 0.0 | 87.38 Neigh | 0.0032403 | 0.0032403 | 0.0032403 | 0.0 | 0.62 Comm | 0.014721 | 0.014721 | 0.014721 | 0.0 | 2.84 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.00050592 | 0.00050592 | 0.00050592 | 0.0 | 0.10 Other | | 0.04695 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4279 ave 4279 max 4279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1670971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670971 -410.42021 -410.42021 -149.80711 -46.794443 -137.62746 -264.99942 -410.42021 0 1671000 -410.42049 -410.42049 -8.1874221 -13.166322 -10.61116 -0.78478442 -410.42049 0 1671100 -410.42052 -410.42052 1.9832471 -2.2988722 6.4055192 1.8430942 -410.42052 0 1671200 -410.42052 -410.42052 0.43199325 0.38431295 -0.05130754 0.96297435 -410.42052 0 1671300 -410.42052 -410.42052 0.01848544 0.0302917 0.018560013 0.0066046079 -410.42052 0 1671400 -410.42052 -410.42052 -0.0048892773 -0.0044040077 -0.0059862032 -0.0042776211 -410.42052 0 1671500 -410.42052 -410.42052 -2.4695718e-05 -3.2208809e-05 -4.8369159e-05 6.4908148e-06 -410.42052 0 1671600 -410.42052 -410.42052 1.5012409e-09 1.4737082e-09 1.2670309e-10 2.9033116e-09 -410.42052 0 1671700 -410.42052 -410.42052 9.293797e-10 2.0789425e-09 3.2739445e-09 -2.5647479e-09 -410.42052 0 1671788 -410.42052 -410.42052 -2.3463432e-09 -3.9503215e-09 -3.2784221e-10 -2.7608659e-09 -410.42052 0 Loop time of 0.818641 on 1 procs for 817 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 = -410.420212314 -410.42051935 -410.42051935 Force two-norm initial, final = 0.265873 4.38112e-12 Force max component initial, final = 0.226716 3.37922e-12 Final line search alpha, max atom move = 1 3.37922e-12 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7013 | 0.7013 | 0.7013 | 0.0 | 85.67 Neigh | 0.021829 | 0.021829 | 0.021829 | 0.0 | 2.67 Comm | 0.023532 | 0.023532 | 0.023532 | 0.0 | 2.87 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.02 Modify | 0.00073886 | 0.00073886 | 0.00073886 | 0.0 | 0.09 Other | | 0.0711 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4280 ave 4280 max 4280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 44 Dangerous builds = 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 : 1671788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671788 -410.44426 -410.44426 -109.40076 141.12885 -178.967 -290.36413 -410.44426 0 1671800 -410.44459 -410.44459 -10.438039 -52.949913 -29.527833 51.163629 -410.44459 0 1671900 -410.44467 -410.44467 12.244493 15.53267 6.8577555 14.343053 -410.44467 0 1672000 -410.44467 -410.44467 0.17567588 0.031159521 0.010674661 0.48519345 -410.44467 0 1672100 -410.44467 -410.44467 0.36132864 0.52263967 0.63650052 -0.07515428 -410.44467 0 1672200 -410.44467 -410.44467 0.094543499 0.088971807 0.1197573 0.074901394 -410.44467 0 1672300 -410.44467 -410.44467 0.00015445486 0.00011870476 0.00021201508 0.00013264473 -410.44467 0 1672317 -410.44467 -410.44467 3.0422896e-06 6.0015222e-06 -1.3262718e-06 4.4516186e-06 -410.44467 0 Loop time of 0.519313 on 1 procs for 529 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.444261043 -410.444668314 -410.444668314 Force two-norm initial, final = 0.324648 7.64634e-09 Force max component initial, final = 0.248386 5.13282e-09 Final line search alpha, max atom move = 1 5.13282e-09 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43779 | 0.43779 | 0.43779 | 0.0 | 84.30 Neigh | 0.020121 | 0.020121 | 0.020121 | 0.0 | 3.87 Comm | 0.015382 | 0.015382 | 0.015382 | 0.0 | 2.96 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.02 Modify | 0.00052786 | 0.00052786 | 0.00052786 | 0.0 | 0.10 Other | | 0.04538 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 42 Dangerous builds = 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 : 1672317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672317 -410.47459 -410.47459 -88.107184 248.4246 -218.47485 -294.2713 -410.47459 0 1672400 -410.47513 -410.47513 -2.4175655 5.6963686 -5.1025905 -7.8464748 -410.47513 0 1672500 -410.47513 -410.47513 2.2244161 1.1180915 3.2424348 2.312722 -410.47513 0 1672600 -410.47513 -410.47513 -0.99405935 -0.56729303 -0.82376517 -1.5911198 -410.47513 0 1672700 -410.47513 -410.47513 -0.011383154 -0.031670648 -0.0064337665 0.0039549517 -410.47513 0 1672800 -410.47513 -410.47513 -0.0002886284 -0.00016819057 -0.00052717894 -0.0001705157 -410.47513 0 1672900 -410.47513 -410.47513 -1.3947871e-06 -2.625425e-06 -6.1253479e-07 -9.4640156e-07 -410.47513 0 1672934 -410.47513 -410.47513 1.3977599e-07 4.7764123e-07 -7.3837588e-07 6.8006263e-07 -410.47513 0 Loop time of 0.562766 on 1 procs for 617 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 = -410.474591354 -410.47513133 -410.47513133 Force two-norm initial, final = 0.388865 9.85114e-10 Force max component initial, final = 0.251707 6.31605e-10 Final line search alpha, max atom move = 1 6.31605e-10 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47799 | 0.47799 | 0.47799 | 0.0 | 84.94 Neigh | 0.020131 | 0.020131 | 0.020131 | 0.0 | 3.58 Comm | 0.016628 | 0.016628 | 0.016628 | 0.0 | 2.95 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.02 Modify | 0.00051379 | 0.00051379 | 0.00051379 | 0.0 | 0.09 Other | | 0.04738 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4283 ave 4283 max 4283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1672934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672934 -410.50778 -410.50778 -107.95016 308.46976 -281.73375 -350.58649 -410.50778 0 1673000 -410.50855 -410.50855 2.069046 31.703832 -6.1815393 -19.315155 -410.50855 0 1673100 -410.50857 -410.50857 0.091806192 2.5171427 -0.80250883 -1.4392153 -410.50857 0 1673200 -410.50857 -410.50857 -0.78212573 -0.61701407 -1.432662 -0.29670109 -410.50857 0 1673300 -410.50857 -410.50857 0.042645759 0.089728741 -0.057888619 0.096097154 -410.50857 0 1673393 -410.50857 -410.50857 -0.00095933928 -0.00086537754 -0.001706972 -0.00030566832 -410.50857 0 Loop time of 0.461388 on 1 procs for 459 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.507781971 -410.508570371 -410.508570371 Force two-norm initial, final = 0.476949 4.05068e-06 Force max component initial, final = 0.299854 1.46005e-06 Final line search alpha, max atom move = 1 1.46005e-06 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38223 | 0.38223 | 0.38223 | 0.0 | 82.84 Neigh | 0.025084 | 0.025084 | 0.025084 | 0.0 | 5.44 Comm | 0.014066 | 0.014066 | 0.014066 | 0.0 | 3.05 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00044084 | 0.00044084 | 0.00044084 | 0.0 | 0.10 Other | | 0.03949 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4284 ave 4284 max 4284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19482 ave 19482 max 19482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19482 Ave neighs/atom = 167.948 Neighbor list builds = 57 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 : 1673393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673393 -410.53965 -410.53965 -106.61743 360.08289 -334.7769 -345.15827 -410.53965 0 1673400 -410.54019 -410.54019 32.791684 -12.532824 38.970556 71.937319 -410.54019 0 1673500 -410.54041 -410.54041 -21.616831 -19.740254 -11.743423 -33.366816 -410.54041 0 1673600 -410.54042 -410.54042 0.71389565 2.7198705 1.8054634 -2.3836469 -410.54042 0 1673700 -410.54042 -410.54042 -0.037657923 -0.022750515 -0.066685134 -0.023538121 -410.54042 0 1673800 -410.54042 -410.54042 5.7894182e-05 8.7349011e-05 2.9208449e-05 5.7125086e-05 -410.54042 0 1673900 -410.54042 -410.54042 -1.5101685e-07 -2.0782556e-07 -7.494319e-08 -1.7028179e-07 -410.54042 0 1674000 -410.54042 -410.54042 3.2079029e-09 2.1670707e-10 9.0437506e-09 3.6325107e-10 -410.54042 0 1674006 -410.54042 -410.54042 3.8139232e-09 6.177098e-09 2.0261035e-09 3.2385681e-09 -410.54042 0 Loop time of 0.69822 on 1 procs for 613 steps with 116 atoms 85.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.539646081 -410.540421919 -410.540421919 Force two-norm initial, final = 0.522872 8.55071e-12 Force max component initial, final = 0.307941 5.28038e-12 Final line search alpha, max atom move = 1 5.28038e-12 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59051 | 0.59051 | 0.59051 | 0.0 | 84.57 Neigh | 0.02285 | 0.02285 | 0.02285 | 0.0 | 3.27 Comm | 0.01763 | 0.01763 | 0.01763 | 0.0 | 2.52 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.02 Modify | 0.00055218 | 0.00055218 | 0.00055218 | 0.0 | 0.08 Other | | 0.06654 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 50 Dangerous builds = 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 : 1674006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674006 -410.56518 -410.56518 -150.69142 337.74433 -374.0046 -415.81397 -410.56518 0 1674100 -410.56595 -410.56595 -11.641249 -8.3571794 -33.648904 7.0823371 -410.56595 0 1674200 -410.56596 -410.56596 -0.31929088 -0.47160817 0.34242986 -0.82869433 -410.56596 0 1674300 -410.56596 -410.56596 0.17673547 0.31735136 0.26724799 -0.054392943 -410.56596 0 1674400 -410.56596 -410.56596 0.00052767027 0.0032131281 0.00097328415 -0.0026034014 -410.56596 0 1674500 -410.56596 -410.56596 0.00026310034 0.00023049672 0.00026237466 0.00029642963 -410.56596 0 1674600 -410.56596 -410.56596 4.3754032e-07 9.9191731e-07 9.5590423e-07 -6.3520057e-07 -410.56596 0 1674700 -410.56596 -410.56596 4.93612e-08 3.9444948e-08 3.6005513e-08 7.263314e-08 -410.56596 0 1674729 -410.56596 -410.56596 -8.6862635e-09 -1.0780793e-08 -7.7844803e-09 -7.4935166e-09 -410.56596 0 Loop time of 0.742337 on 1 procs for 723 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.565184521 -410.565960436 -410.565960436 Force two-norm initial, final = 0.565853 1.55385e-11 Force max component initial, final = 0.355567 9.21464e-12 Final line search alpha, max atom move = 1 9.21464e-12 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63297 | 0.63297 | 0.63297 | 0.0 | 85.27 Neigh | 0.022531 | 0.022531 | 0.022531 | 0.0 | 3.04 Comm | 0.020658 | 0.020658 | 0.020658 | 0.0 | 2.78 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.0006423 | 0.0006423 | 0.0006423 | 0.0 | 0.09 Other | | 0.06543 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4287 ave 4287 max 4287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 50 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1674729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674729 -410.5787 -410.5787 -118.63816 341.85636 -393.79803 -303.9728 -410.5787 0 1674800 -410.57917 -410.57917 0.35184129 -7.4705017 3.809716 4.7163096 -410.57917 0 1674900 -410.57921 -410.57921 -0.93947951 0.015830458 -1.7722514 -1.0620176 -410.57921 0 1675000 -410.57921 -410.57921 1.0205449 0.98772709 1.1459866 0.92792094 -410.57921 0 1675100 -410.57921 -410.57921 0.063657496 0.2180229 0.03160537 -0.058655783 -410.57921 0 1675200 -410.57921 -410.57921 0.00060305363 -0.0055826412 0.011755509 -0.0043637068 -410.57921 0 1675300 -410.57921 -410.57921 0.00011069903 5.4135369e-05 7.1797484e-05 0.00020616425 -410.57921 0 1675400 -410.57921 -410.57921 4.050915e-07 -2.2812386e-06 -6.2298598e-07 4.1194991e-06 -410.57921 0 1675500 -410.57921 -410.57921 1.3283954e-07 7.0411771e-07 -3.3426916e-07 2.8670068e-08 -410.57921 0 1675600 -410.57921 -410.57921 1.0048371e-09 4.0898737e-09 8.5089587e-09 -9.5843212e-09 -410.57921 0 1675683 -410.57921 -410.57921 3.3400742e-09 -2.2983556e-09 3.6311372e-09 8.6874411e-09 -410.57921 0 Loop time of 1.01281 on 1 procs for 954 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.578698773 -410.579212933 -410.579212933 Force two-norm initial, final = 0.519559 9.77338e-12 Force max component initial, final = 0.336703 7.42838e-12 Final line search alpha, max atom move = 1 7.42838e-12 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87023 | 0.87023 | 0.87023 | 0.0 | 85.92 Neigh | 0.028117 | 0.028117 | 0.028117 | 0.0 | 2.78 Comm | 0.028306 | 0.028306 | 0.028306 | 0.0 | 2.79 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.0008893 | 0.0008893 | 0.0008893 | 0.0 | 0.09 Other | | 0.08507 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4279 ave 4279 max 4279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 1675683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675683 -410.57294 -410.57294 57.338213 401.18696 -376.38802 147.2157 -410.57294 0 1675700 -410.57315 -410.57315 -24.702 -82.804119 29.614093 -20.915975 -410.57315 0 1675800 -410.57318 -410.57318 1.5216911 -8.9575176 1.1699164 12.352675 -410.57318 0 1675900 -410.57318 -410.57318 -0.86068871 -1.5166725 0.095233161 -1.1606268 -410.57318 0 1676000 -410.57318 -410.57318 -0.49833166 -0.12698715 -0.91799757 -0.45001025 -410.57318 0 1676100 -410.57318 -410.57318 -0.0035819133 -0.034292685 -0.017346133 0.040893079 -410.57318 0 1676200 -410.57318 -410.57318 0.014241787 0.03437309 -0.072537204 0.080889476 -410.57318 0 1676300 -410.57318 -410.57318 8.376381e-05 -0.0022069226 -0.0063491214 0.0088073354 -410.57318 0 1676309 -410.57318 -410.57318 -0.00038770531 -0.0052766121 0.024573847 -0.020460351 -410.57318 0 Loop time of 0.626409 on 1 procs for 626 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.572943422 -410.573181423 -410.573181423 Force two-norm initial, final = 0.488169 2.92379e-05 Force max component initial, final = 0.34299 2.10173e-05 Final line search alpha, max atom move = 1 2.10173e-05 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53834 | 0.53834 | 0.53834 | 0.0 | 85.94 Neigh | 0.013487 | 0.013487 | 0.013487 | 0.0 | 2.15 Comm | 0.018111 | 0.018111 | 0.018111 | 0.0 | 2.89 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.02 Modify | 0.0006001 | 0.0006001 | 0.0006001 | 0.0 | 0.10 Other | | 0.05573 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1676309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676309 -410.5434 -410.5434 166.05958 373.73211 -343.80437 468.251 -410.5434 0 1676400 -410.54433 -410.54433 -7.2165442 -3.6228678 -5.9069219 -12.119843 -410.54433 0 1676500 -410.54434 -410.54434 -0.09141744 -0.085598926 -0.095981193 -0.0926722 -410.54434 0 1676600 -410.54434 -410.54434 -0.064037132 -0.15172546 0.026369377 -0.066755316 -410.54434 0 1676700 -410.54434 -410.54434 -0.086188889 -0.15011755 -0.091930756 -0.016518362 -410.54434 0 1676800 -410.54434 -410.54434 0.0016045119 0.0011071707 0.0021991211 0.0015072439 -410.54434 0 1676900 -410.54434 -410.54434 -1.2667906e-05 1.690311e-05 -1.0435544e-05 -4.4471285e-05 -410.54434 0 1677000 -410.54434 -410.54434 -8.7235505e-08 -4.4228864e-07 -1.5726254e-06 1.7532076e-06 -410.54434 0 1677100 -410.54434 -410.54434 3.0007832e-09 1.353879e-08 -6.5667224e-09 2.0302824e-09 -410.54434 0 1677200 -410.54434 -410.54434 -1.5516993e-09 -4.024985e-10 -6.1632177e-09 1.9106182e-09 -410.54434 0 1677300 -410.54434 -410.54434 2.7238099e-10 1.1624173e-09 -1.0348918e-09 6.8961748e-10 -410.54434 0 1677313 -410.54434 -410.54434 1.5607528e-09 -1.910322e-09 5.3617831e-09 1.2307974e-09 -410.54434 0 Loop time of 1.16233 on 1 procs for 1004 steps with 116 atoms 84.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.5434034 -410.54434196 -410.54434196 Force two-norm initial, final = 0.599702 5.16492e-12 Force max component initial, final = 0.400343 4.58632e-12 Final line search alpha, max atom move = 1 4.58632e-12 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0029 | 1.0029 | 1.0029 | 0.0 | 86.28 Neigh | 0.02388 | 0.02388 | 0.02388 | 0.0 | 2.05 Comm | 0.02831 | 0.02831 | 0.02831 | 0.0 | 2.44 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.02 Modify | 0.00094557 | 0.00094557 | 0.00094557 | 0.0 | 0.08 Other | | 0.1061 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4277 ave 4277 max 4277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 54 Dangerous builds = 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 : 1677313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677313 -410.48952 -410.48952 204.12115 269.31759 -314.33 657.37586 -410.48952 0 1677400 -410.4916 -410.4916 -4.9920297 11.679682 -33.387159 6.7313879 -410.4916 0 1677500 -410.49163 -410.49163 1.3449117 0.81988521 3.657385 -0.44253523 -410.49163 0 1677600 -410.49163 -410.49163 0.024822175 0.10132654 -0.048918427 0.02205841 -410.49163 0 1677700 -410.49163 -410.49163 0.0017380717 0.010972971 -0.0034209566 -0.0023377991 -410.49163 0 1677800 -410.49163 -410.49163 0.0016093451 0.0012265795 0.0018276339 0.001773822 -410.49163 0 1677900 -410.49163 -410.49163 5.9912838e-07 -6.1153808e-06 5.6067947e-06 2.3059713e-06 -410.49163 0 1678000 -410.49163 -410.49163 8.2370389e-08 1.7150547e-07 -1.6733353e-08 9.2339048e-08 -410.49163 0 1678100 -410.49163 -410.49163 1.4676352e-08 3.2209904e-08 1.6529031e-08 -4.7098785e-09 -410.49163 0 1678104 -410.49163 -410.49163 1.3109046e-09 -2.6677931e-10 1.1176906e-09 3.0818024e-09 -410.49163 0 Loop time of 0.812638 on 1 procs for 791 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.489524735 -410.491630726 -410.491630726 Force two-norm initial, final = 0.686254 4.389e-12 Force max component initial, final = 0.56211 2.63471e-12 Final line search alpha, max atom move = 1 2.63471e-12 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68938 | 0.68938 | 0.68938 | 0.0 | 84.83 Neigh | 0.032851 | 0.032851 | 0.032851 | 0.0 | 4.04 Comm | 0.023158 | 0.023158 | 0.023158 | 0.0 | 2.85 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.02 Modify | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 0.09 Other | | 0.0664 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4276 ave 4276 max 4276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 72 Dangerous builds = 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 : 1678104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678104 -410.41255 -410.41255 250.45695 144.19156 -252.93467 860.11397 -410.41255 0 1678200 -410.41633 -410.41633 -15.16042 -20.216516 -7.6385768 -17.626166 -410.41633 0 1678300 -410.41634 -410.41634 1.046868 -1.1349178 1.4964124 2.7791094 -410.41634 0 1678400 -410.41634 -410.41634 -0.044650828 -0.037447983 -0.013902433 -0.082602067 -410.41634 0 1678500 -410.41634 -410.41634 -0.0010217755 -0.00090593284 -0.0012332649 -0.00092612887 -410.41634 0 1678600 -410.41634 -410.41634 -2.6193624e-05 1.3410851e-05 -3.3376138e-05 -5.8615586e-05 -410.41634 0 1678700 -410.41634 -410.41634 -3.0521621e-08 -3.586686e-08 -6.7880094e-08 1.2182091e-08 -410.41634 0 1678789 -410.41634 -410.41634 3.222778e-09 2.457686e-09 2.4806401e-09 4.730008e-09 -410.41634 0 Loop time of 0.725737 on 1 procs for 685 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.412548474 -410.416338748 -410.416338748 Force two-norm initial, final = 0.813041 6.91954e-12 Force max component initial, final = 0.735596 4.04429e-12 Final line search alpha, max atom move = 1 4.04429e-12 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61514 | 0.61514 | 0.61514 | 0.0 | 84.76 Neigh | 0.030664 | 0.030664 | 0.030664 | 0.0 | 4.23 Comm | 0.020577 | 0.020577 | 0.020577 | 0.0 | 2.84 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00064301 | 0.00064301 | 0.00064301 | 0.0 | 0.09 Other | | 0.0586 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4275 ave 4275 max 4275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1678789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678789 -410.31795 -410.31795 290.0407 48.421542 -211.0292 1032.7298 -410.31795 0 1678800 -410.32237 -410.32237 -35.566971 -36.357508 -37.604842 -32.738564 -410.32237 0 1678900 -410.32339 -410.32339 4.829621 -6.1315786 4.9598834 15.660558 -410.32339 0 1679000 -410.32341 -410.32341 2.4490399 4.8242143 2.2719071 0.25099824 -410.32341 0 1679100 -410.32341 -410.32341 0.23005251 0.44379261 0.65870326 -0.41233835 -410.32341 0 1679200 -410.32341 -410.32341 -0.065210474 -0.91078798 -0.27445749 0.98961405 -410.32341 0 1679300 -410.32341 -410.32341 -0.062333201 -0.54384941 -0.48250349 0.8393533 -410.32341 0 1679400 -410.32341 -410.32341 0.010081951 0.12829873 -0.26383951 0.16578664 -410.32341 0 1679500 -410.32341 -410.32341 0.0034713833 -0.073497653 -0.069607316 0.15351912 -410.32341 0 1679600 -410.32341 -410.32341 0.00016105898 0.00024878013 0.00042482254 -0.00019042572 -410.32341 0 1679700 -410.32341 -410.32341 4.066511e-07 -2.8985958e-06 -2.0588536e-06 6.1774027e-06 -410.32341 0 1679800 -410.32341 -410.32341 3.2840163e-09 1.8269252e-08 -2.8441409e-10 -8.1327886e-09 -410.32341 0 1679900 -410.32341 -410.32341 3.5958992e-10 -2.0849802e-11 -2.7182331e-09 3.8178527e-09 -410.32341 0 1680000 -410.32341 -410.32341 1.9928886e-09 2.8083004e-09 5.8301796e-10 2.5873475e-09 -410.32341 0 1680024 -410.32341 -410.32341 8.8961258e-11 1.0045696e-09 6.1908747e-10 -1.3567733e-09 -410.32341 0 Loop time of 1.54294 on 1 procs for 1235 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.31795228 -410.32340772 -410.32340772 Force two-norm initial, final = 0.949636 2.06923e-12 Force max component initial, final = 0.883414 1.1603e-12 Final line search alpha, max atom move = 1 1.1603e-12 Iterations, force evaluations = 1235 2470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2812 | 1.2812 | 1.2812 | 0.0 | 83.04 Neigh | 0.087713 | 0.087713 | 0.087713 | 0.0 | 5.68 Comm | 0.039514 | 0.039514 | 0.039514 | 0.0 | 2.56 Output | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.02 Modify | 0.0012376 | 0.0012376 | 0.0012376 | 0.0 | 0.08 Other | | 0.133 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4266 ave 4266 max 4266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 96 Dangerous builds = 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 : 1680024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680024 -410.21295 -410.21295 346.38028 -35.837112 -144.63875 1219.6167 -410.21295 0 1680100 -410.21996 -410.21996 -1.2722688 -0.34118841 -10.639911 7.164293 -410.21996 0 1680200 -410.22004 -410.22004 5.9160868 5.4139993 10.43382 1.9004411 -410.22004 0 1680300 -410.22004 -410.22004 2.1032525 3.6287434 1.117503 1.563511 -410.22004 0 1680400 -410.22004 -410.22004 -0.35788542 -0.53147638 -0.78743208 0.2452522 -410.22004 0 1680500 -410.22004 -410.22004 -0.041418475 -0.071528029 -0.17110349 0.11837609 -410.22004 0 1680600 -410.22004 -410.22004 -0.031808818 0.12176071 -0.16454051 -0.052646654 -410.22004 0 1680700 -410.22004 -410.22004 -0.051609835 0.027452598 -0.017090072 -0.16519203 -410.22004 0 1680706 -410.22004 -410.22004 -0.08402635 -0.12067092 -0.078454146 -0.052953985 -410.22004 0 Loop time of 1.17503 on 1 procs for 682 steps with 116 atoms 59.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.212946914 -410.220043875 -410.220043875 Force two-norm initial, final = 1.10347 0.000144975 Force max component initial, final = 1.04355 0.000103304 Final line search alpha, max atom move = 1 0.000103304 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99558 | 0.99558 | 0.99558 | 0.0 | 84.73 Neigh | 0.030865 | 0.030865 | 0.030865 | 0.0 | 2.63 Comm | 0.033391 | 0.033391 | 0.033391 | 0.0 | 2.84 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.016849 | 0.016849 | 0.016849 | 0.0 | 1.43 Other | | 0.09823 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4265 ave 4265 max 4265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19498 ave 19498 max 19498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19498 Ave neighs/atom = 168.086 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1680706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680706 -410.10519 -410.10519 367.19484 -80.245471 -96.034918 1277.8649 -410.10519 0 1680800 -410.11252 -410.11252 -9.3352613 -35.333288 -6.1540294 13.481533 -410.11252 0 1680900 -410.11254 -410.11254 -0.059885882 0.1018582 -0.56980817 0.28829233 -410.11254 0 1681000 -410.11254 -410.11254 0.56899902 -0.24886334 1.0091732 0.9466872 -410.11254 0 1681100 -410.11254 -410.11254 -0.14525214 -0.30560402 0.65692197 -0.78707436 -410.11254 0 1681200 -410.11254 -410.11254 -0.0019836698 0.013399939 -0.0015569928 -0.017793956 -410.11254 0 1681300 -410.11254 -410.11254 -1.6367842e-05 -3.9730719e-05 -3.8153996e-05 2.8781188e-05 -410.11254 0 1681400 -410.11254 -410.11254 -2.9170858e-06 -3.7131395e-06 -2.6827307e-06 -2.3553871e-06 -410.11254 0 1681500 -410.11254 -410.11254 -1.0576879e-08 -2.2241231e-08 3.1831598e-08 -4.1321003e-08 -410.11254 0 1681596 -410.11254 -410.11254 -1.119133e-08 -2.2168598e-08 -9.6717014e-09 -1.7336898e-09 -410.11254 0 Loop time of 1.23442 on 1 procs for 890 steps with 116 atoms 70.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.105185438 -410.112544408 -410.112544408 Force two-norm initial, final = 1.15386 2.13058e-11 Force max component initial, final = 1.09373 1.89841e-11 Final line search alpha, max atom move = 1 1.89841e-11 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0124 | 1.0124 | 1.0124 | 0.0 | 82.01 Neigh | 0.063101 | 0.063101 | 0.063101 | 0.0 | 5.11 Comm | 0.02566 | 0.02566 | 0.02566 | 0.0 | 2.08 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.01 Modify | 0.0008359 | 0.0008359 | 0.0008359 | 0.0 | 0.07 Other | | 0.1323 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 73 Dangerous builds = 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 : 1681596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681596 -410.00046 -410.00046 394.63916 -85.791339 -38.341401 1308.0502 -410.00046 0 1681600 -410.00264 -410.00264 -746.01963 -1333.7821 -1578.8784 674.6016 -410.00264 0 1681700 -410.0079 -410.0079 -13.958872 -69.782069 24.991497 2.9139557 -410.0079 0 1681800 -410.00795 -410.00795 -0.75029898 -0.25191874 0.66050452 -2.6594827 -410.00795 0 1681900 -410.00795 -410.00795 -0.44785213 -1.4055889 -1.8643662 1.9263987 -410.00795 0 1682000 -410.00795 -410.00795 -0.76139741 -1.5658521 1.1876912 -1.9060313 -410.00795 0 1682100 -410.00795 -410.00795 0.014266388 -0.03473598 0.00024806498 0.077287079 -410.00795 0 1682200 -410.00795 -410.00795 9.912195e-05 -0.00051038783 0.00047835505 0.00032939863 -410.00795 0 1682268 -410.00795 -410.00795 2.6963908e-05 4.5077187e-05 -4.4930374e-06 4.0307573e-05 -410.00795 0 Loop time of 1.31901 on 1 procs for 672 steps with 116 atoms 52.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.000462253 -410.007948844 -410.007948844 Force two-norm initial, final = 1.17729 7.53929e-08 Force max component initial, final = 1.11993 3.86152e-08 Final line search alpha, max atom move = 1 3.86152e-08 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.128 | 1.128 | 1.128 | 0.0 | 85.52 Neigh | 0.046367 | 0.046367 | 0.046367 | 0.0 | 3.52 Comm | 0.032862 | 0.032862 | 0.032862 | 0.0 | 2.49 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.01 Modify | 0.00065231 | 0.00065231 | 0.00065231 | 0.0 | 0.05 Other | | 0.1109 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 64 Dangerous builds = 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 : 1682268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682268 -409.90367 -409.90367 347.85989 -160.35813 -36.073881 1240.0117 -409.90367 0 1682300 -409.90996 -409.90996 -26.643862 -66.02313 141.72068 -155.62914 -409.90996 0 1682400 -409.91026 -409.91026 3.1731476 2.9761835 5.2866425 1.2566169 -409.91026 0 1682500 -409.91026 -409.91026 -0.0029801707 -0.25308005 -1.2862214 1.5303609 -409.91026 0 1682600 -409.91026 -409.91026 0.050582988 0.14681004 -0.10128383 0.10622275 -409.91026 0 1682700 -409.91026 -409.91026 -0.0011160425 -0.010547772 0.012787404 -0.0055877596 -409.91026 0 1682800 -409.91026 -409.91026 -4.5462167e-05 -2.8139888e-05 7.1413427e-06 -0.00011538795 -409.91026 0 1682900 -409.91026 -409.91026 -2.8404424e-07 2.1316993e-06 -3.4320528e-06 4.4822076e-07 -409.91026 0 1682999 -409.91026 -409.91026 -1.1895354e-07 -1.6946609e-07 -9.4124785e-08 -9.3269755e-08 -409.91026 0 Loop time of 0.777932 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 = -409.903668621 -409.910263305 -409.910263305 Force two-norm initial, final = 1.12111 1.8466e-10 Force max component initial, final = 1.06205 1.45222e-10 Final line search alpha, max atom move = 1 1.45222e-10 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64174 | 0.64174 | 0.64174 | 0.0 | 82.49 Neigh | 0.043838 | 0.043838 | 0.043838 | 0.0 | 5.64 Comm | 0.023906 | 0.023906 | 0.023906 | 0.0 | 3.07 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.00067139 | 0.00067139 | 0.00067139 | 0.0 | 0.09 Other | | 0.06764 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4279 ave 4279 max 4279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 92 Dangerous builds = 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 : 1682999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682999 -409.81551 -409.81551 309.18186 -187.10181 -24.234831 1138.8822 -409.81551 0 1683000 -409.81583 -409.81583 -372.23417 -471.07359 -403.64221 -241.98671 -409.81583 0 1683100 -409.82099 -409.82099 2.4453434 -4.1805158 -1.8323151 13.348861 -409.82099 0 1683200 -409.82099 -409.82099 0.33679298 -3.1308018 0.71260798 3.4285727 -409.82099 0 1683300 -409.82099 -409.82099 -0.17098042 0.87170424 -0.44723046 -0.93741504 -409.82099 0 1683400 -409.82099 -409.82099 -0.21978354 -0.14504478 -0.12729604 -0.3870098 -409.82099 0 1683500 -409.82099 -409.82099 -0.041778793 -0.033916403 -0.0241048 -0.067315175 -409.82099 0 1683600 -409.82099 -409.82099 -0.017325959 -0.033495443 0.0061682716 -0.024650705 -409.82099 0 1683700 -409.82099 -409.82099 0.002048261 0.0041141374 -0.0029065104 0.004937156 -409.82099 0 1683800 -409.82099 -409.82099 8.5238571e-06 8.3659485e-06 7.9634164e-06 9.2422064e-06 -409.82099 0 1683900 -409.82099 -409.82099 3.7176093e-09 5.6453503e-09 -7.6398367e-11 5.583876e-09 -409.82099 0 1684000 -409.82099 -409.82099 -2.0948912e-10 1.5310278e-09 -6.9926082e-09 4.8331131e-09 -409.82099 0 1684094 -409.82099 -409.82099 2.3408245e-09 6.4043546e-09 -9.4411006e-10 1.5622291e-09 -409.82099 0 Loop time of 1.08385 on 1 procs for 1095 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.815511301 -409.820993193 -409.820993193 Force two-norm initial, final = 1.03332 5.91264e-12 Force max component initial, final = 0.975754 5.48975e-12 Final line search alpha, max atom move = 1 5.48975e-12 Iterations, force evaluations = 1095 2190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92917 | 0.92917 | 0.92917 | 0.0 | 85.73 Neigh | 0.02581 | 0.02581 | 0.02581 | 0.0 | 2.38 Comm | 0.031496 | 0.031496 | 0.031496 | 0.0 | 2.91 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.0010562 | 0.0010562 | 0.0010562 | 0.0 | 0.10 Other | | 0.09613 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4280 ave 4280 max 4280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1684094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684094 -409.73794 -409.73794 274.36899 -178.30918 -9.3836628 1010.7998 -409.73794 0 1684100 -409.74093 -409.74093 20.837798 148.43988 34.173351 -120.09984 -409.74093 0 1684200 -409.74221 -409.74221 -1.5324338 1.8204375 -7.7472342 1.3294953 -409.74221 0 1684300 -409.74222 -409.74222 0.094192798 -0.11830033 -0.23398425 0.63486297 -409.74222 0 1684400 -409.74222 -409.74222 0.021411583 0.017831969 0.094480961 -0.048078181 -409.74222 0 1684500 -409.74222 -409.74222 -0.00084378197 -0.0011055959 -0.0022623643 0.00083661425 -409.74222 0 1684600 -409.74222 -409.74222 -7.9519474e-06 -9.3815953e-06 -8.5131432e-06 -5.9611036e-06 -409.74222 0 1684700 -409.74222 -409.74222 -8.56074e-07 -5.7325135e-07 -1.0303695e-06 -9.6460111e-07 -409.74222 0 1684800 -409.74222 -409.74222 -9.8801895e-10 -1.8350924e-08 7.9382235e-09 7.4486441e-09 -409.74222 0 1684829 -409.74222 -409.74222 -1.5330864e-08 4.1977324e-10 -2.9213098e-08 -1.7199267e-08 -409.74222 0 Loop time of 0.752298 on 1 procs for 735 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.737935285 -409.742215106 -409.742215106 Force two-norm initial, final = 0.918089 2.99959e-11 Force max component initial, final = 0.866282 2.50426e-11 Final line search alpha, max atom move = 1 2.50426e-11 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62476 | 0.62476 | 0.62476 | 0.0 | 83.05 Neigh | 0.037791 | 0.037791 | 0.037791 | 0.0 | 5.02 Comm | 0.022945 | 0.022945 | 0.022945 | 0.0 | 3.05 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 0.09 Other | | 0.06595 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 77 Dangerous builds = 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 : 1684829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684829 -409.6721 -409.6721 237.1036 -155.78885 1.6259802 865.47367 -409.6721 0 1684900 -409.67517 -409.67517 -5.8058242 13.955257 -18.52637 -12.846359 -409.67517 0 1685000 -409.67522 -409.67522 -0.2719942 -1.5902265 -0.098277485 0.87252135 -409.67522 0 1685100 -409.67522 -409.67522 0.16182223 -0.05229426 0.11089247 0.42686848 -409.67522 0 1685200 -409.67522 -409.67522 0.00067551806 0.059933753 -0.13205208 0.074144881 -409.67522 0 1685300 -409.67522 -409.67522 0.00044192559 -0.0033561995 -0.0017240531 0.0064060293 -409.67522 0 1685400 -409.67522 -409.67522 0.0002455107 0.00030190776 0.00022429313 0.00021033122 -409.67522 0 1685500 -409.67522 -409.67522 1.6290222e-06 2.7244595e-05 -4.2371268e-06 -1.8120402e-05 -409.67522 0 1685600 -409.67522 -409.67522 -1.0515457e-07 -1.0567043e-07 -1.091903e-07 -1.0060298e-07 -409.67522 0 1685700 -409.67522 -409.67522 2.8861888e-09 3.1596457e-09 -1.0516211e-10 5.6040827e-09 -409.67522 0 1685759 -409.67522 -409.67522 5.8232824e-09 2.0665521e-09 5.3499901e-09 1.0053305e-08 -409.67522 0 Loop time of 0.919829 on 1 procs for 930 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.672100055 -409.675219738 -409.675219738 Force two-norm initial, final = 0.78609 1.01474e-11 Force max component initial, final = 0.741942 8.61751e-12 Final line search alpha, max atom move = 1 8.61751e-12 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78033 | 0.78033 | 0.78033 | 0.0 | 84.83 Neigh | 0.030903 | 0.030903 | 0.030903 | 0.0 | 3.36 Comm | 0.027132 | 0.027132 | 0.027132 | 0.0 | 2.95 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00089455 | 0.00089455 | 0.00089455 | 0.0 | 0.10 Other | | 0.08039 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4275 ave 4275 max 4275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 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 : 1685759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685759 -409.61858 -409.61858 196.7119 -125.07545 9.1791683 706.03198 -409.61858 0 1685800 -409.62054 -409.62054 -75.820668 -94.518519 -23.950794 -108.99269 -409.62054 0 1685900 -409.62067 -409.62067 -0.51960883 -0.53595431 -0.59178667 -0.4310855 -409.62067 0 1686000 -409.62067 -409.62067 -0.1511787 -0.16021273 -0.39761474 0.10429137 -409.62067 0 1686100 -409.62067 -409.62067 -0.068044479 -0.2626553 0.096288943 -0.037767077 -409.62067 0 1686200 -409.62067 -409.62067 -7.2222284e-05 -0.017406914 -0.01215263 0.029342878 -409.62067 0 1686300 -409.62067 -409.62067 0.0024175653 0.0017562637 0.0011802609 0.0043161715 -409.62067 0 1686351 -409.62067 -409.62067 -0.0068837261 -0.0054057741 -0.0067018955 -0.0085435088 -409.62067 0 Loop time of 0.589128 on 1 procs for 592 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.618580046 -409.620669102 -409.620669102 Force two-norm initial, final = 0.640795 1.31296e-05 Force max component initial, final = 0.605408 7.32536e-06 Final line search alpha, max atom move = 1 7.32536e-06 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49301 | 0.49301 | 0.49301 | 0.0 | 83.68 Neigh | 0.027733 | 0.027733 | 0.027733 | 0.0 | 4.71 Comm | 0.017677 | 0.017677 | 0.017677 | 0.0 | 3.00 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.0005064 | 0.0005064 | 0.0005064 | 0.0 | 0.09 Other | | 0.05011 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4284 ave 4284 max 4284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19515 ave 19515 max 19515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19515 Ave neighs/atom = 168.233 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 : 1686351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686351 -409.57789 -409.57789 177.46666 -81.99345 63.872325 550.52109 -409.57789 0 1686400 -409.57914 -409.57914 -27.982404 20.103856 -52.983066 -51.068 -409.57914 0 1686500 -409.57919 -409.57919 0.1438799 0.047379991 0.079889348 0.30437036 -409.57919 0 1686600 -409.57919 -409.57919 0.25209829 0.72713451 0.43350502 -0.40434467 -409.57919 0 1686700 -409.57919 -409.57919 0.26051918 0.12126109 0.20884737 0.45144907 -409.57919 0 1686800 -409.57919 -409.57919 0.024999315 0.03171161 0.01100512 0.032281215 -409.57919 0 1686897 -409.57919 -409.57919 0.0053395117 0.0093240223 0.0042205966 0.0024739162 -409.57919 0 Loop time of 0.535073 on 1 procs for 546 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.577886736 -409.579188679 -409.579188679 Force two-norm initial, final = 0.500419 9.08565e-06 Force max component initial, final = 0.47216 7.99902e-06 Final line search alpha, max atom move = 1 7.99902e-06 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45169 | 0.45169 | 0.45169 | 0.0 | 84.42 Neigh | 0.020006 | 0.020006 | 0.020006 | 0.0 | 3.74 Comm | 0.016014 | 0.016014 | 0.016014 | 0.0 | 2.99 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00050378 | 0.00050378 | 0.00050378 | 0.0 | 0.09 Other | | 0.04677 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4285 ave 4285 max 4285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1686897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686897 -409.55053 -409.55053 106.66338 -55.248923 14.64976 360.5893 -409.55053 0 1686900 -409.5506 -409.5506 184.33231 132.62151 71.699974 348.67546 -409.5506 0 1687000 -409.55109 -409.55109 -18.631783 -23.803344 -21.785089 -10.306917 -409.55109 0 1687100 -409.55109 -409.55109 0.57892339 0.072723814 0.64389053 1.0201558 -409.55109 0 1687200 -409.55109 -409.55109 -0.11851072 0.012225421 -0.37692164 0.0091640541 -409.55109 0 1687300 -409.55109 -409.55109 -0.036389865 -0.1908182 0.13348793 -0.051839324 -409.55109 0 1687391 -409.55109 -409.55109 -0.00013755497 -0.00015720106 -0.00013405126 -0.00012141259 -409.55109 0 Loop time of 0.50696 on 1 procs for 494 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.550527442 -409.551089214 -409.551089214 Force two-norm initial, final = 0.326398 2.32271e-07 Force max component initial, final = 0.309323 1.34873e-07 Final line search alpha, max atom move = 1 1.34873e-07 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42423 | 0.42423 | 0.42423 | 0.0 | 83.68 Neigh | 0.021771 | 0.021771 | 0.021771 | 0.0 | 4.29 Comm | 0.015506 | 0.015506 | 0.015506 | 0.0 | 3.06 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00046945 | 0.00046945 | 0.00046945 | 0.0 | 0.09 Other | | 0.0449 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4286 ave 4286 max 4286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 50 Dangerous builds = 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 : 1687391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687391 -409.53668 -409.53668 137.91679 98.070827 73.342161 242.33737 -409.53668 0 1687400 -409.53688 -409.53688 47.016416 33.208505 -67.866097 175.70684 -409.53688 0 1687500 -409.53695 -409.53695 0.67750652 2.1308178 -1.0911961 0.9928979 -409.53695 0 1687600 -409.53695 -409.53695 2.0287666 1.5276201 3.0337995 1.5248801 -409.53695 0 1687700 -409.53695 -409.53695 0.99475751 0.7639739 0.5203021 1.6999965 -409.53695 0 1687800 -409.53695 -409.53695 -0.032419617 -0.061946787 -0.012976989 -0.022335074 -409.53695 0 1687869 -409.53695 -409.53695 0.046984035 0.032170751 0.060450135 0.048331219 -409.53695 0 Loop time of 0.463064 on 1 procs for 478 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.536682784 -409.53694744 -409.53694744 Force two-norm initial, final = 0.241066 7.20129e-05 Force max component initial, final = 0.207908 5.18675e-05 Final line search alpha, max atom move = 1 5.18675e-05 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38817 | 0.38817 | 0.38817 | 0.0 | 83.83 Neigh | 0.020525 | 0.020525 | 0.020525 | 0.0 | 4.43 Comm | 0.013948 | 0.013948 | 0.013948 | 0.0 | 3.01 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00044966 | 0.00044966 | 0.00044966 | 0.0 | 0.10 Other | | 0.03989 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4294 ave 4294 max 4294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1687869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687869 -409.5366 -409.5366 2.3701904 0.2896303 1.3514242 5.4695168 -409.5366 0 1687900 -409.53661 -409.53661 0.50528723 -0.15440261 5.8709222 -4.2006579 -409.53661 0 1688000 -409.53661 -409.53661 0.83215523 0.97174013 -0.15204032 1.6767659 -409.53661 0 1688100 -409.53661 -409.53661 -1.3232836 -1.8282182 -0.96302713 -1.1786054 -409.53661 0 1688200 -409.53661 -409.53661 0.42154931 0.42911648 0.33968296 0.49584849 -409.53661 0 1688300 -409.53661 -409.53661 0.14516399 0.077358558 0.22692471 0.13120871 -409.53661 0 1688400 -409.53661 -409.53661 0.0022207244 3.5676884e-05 0.013568434 -0.0069419382 -409.53661 0 1688413 -409.53661 -409.53661 -0.0020021941 0.0072053112 -0.012910081 -0.00030181216 -409.53661 0 Loop time of 0.53242 on 1 procs for 544 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.536598641 -409.536609442 -409.536609442 Force two-norm initial, final = 0.0133997 1.28049e-05 Force max component initial, final = 0.00486068 1.10774e-05 Final line search alpha, max atom move = 1 1.10774e-05 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46544 | 0.46544 | 0.46544 | 0.0 | 87.42 Neigh | 0.0021322 | 0.0021322 | 0.0021322 | 0.0 | 0.40 Comm | 0.015195 | 0.015195 | 0.015195 | 0.0 | 2.85 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.02 Modify | 0.00054359 | 0.00054359 | 0.00054359 | 0.0 | 0.10 Other | | 0.049 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4285 ave 4285 max 4285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1688413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1688413 -409.54964 -409.54964 -135.23273 -100.02938 -77.096327 -228.57248 -409.54964 0 1688500 -409.54988 -409.54988 1.8199396 0.56442276 12.117962 -7.222566 -409.54988 0 1688600 -409.54988 -409.54988 0.43732414 0.75627743 0.63966291 -0.083967907 -409.54988 0 1688700 -409.54988 -409.54988 -0.0028743542 -0.0028542295 -0.0031652955 -0.0026035377 -409.54988 0 1688800 -409.54988 -409.54988 1.3104799e-07 1.3921581e-06 1.9428733e-06 -2.9418875e-06 -409.54988 0 1688900 -409.54988 -409.54988 8.8991711e-08 4.786294e-08 9.2660225e-08 1.2645197e-07 -409.54988 0 1688955 -409.54988 -409.54988 -2.3134879e-09 -2.5456789e-09 -2.850596e-09 -1.5441886e-09 -409.54988 0 Loop time of 0.521644 on 1 procs for 542 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.54963929 -409.549881819 -409.549881819 Force two-norm initial, final = 0.231611 4.49521e-12 Force max component initial, final = 0.196125 2.44567e-12 Final line search alpha, max atom move = 1 2.44567e-12 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45048 | 0.45048 | 0.45048 | 0.0 | 86.36 Neigh | 0.0084865 | 0.0084865 | 0.0084865 | 0.0 | 1.63 Comm | 0.015316 | 0.015316 | 0.015316 | 0.0 | 2.94 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00050831 | 0.00050831 | 0.00050831 | 0.0 | 0.10 Other | | 0.04677 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4284 ave 4284 max 4284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 22 Dangerous builds = 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 : 1688955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1688955 -409.57672 -409.57672 -95.60608 60.426422 -11.659677 -335.58498 -409.57672 0 1689000 -409.5772 -409.5772 -2.5977473 -20.516629 8.605132 4.1182548 -409.5772 0 1689100 -409.57723 -409.57723 0.10497585 0.1858887 0.14003123 -0.010992387 -409.57723 0 1689200 -409.57723 -409.57723 0.44544844 0.34362147 0.58939873 0.40332513 -409.57723 0 1689300 -409.57723 -409.57723 -0.0056132536 0.01026234 -0.01167876 -0.015423341 -409.57723 0 1689400 -409.57723 -409.57723 -1.1649315e-05 0.00013632772 -0.00014559999 -2.5675666e-05 -409.57723 0 1689500 -409.57723 -409.57723 -1.6781922e-06 7.7805908e-06 7.5331755e-06 -2.0348343e-05 -409.57723 0 1689600 -409.57723 -409.57723 -1.5859349e-08 -4.6190499e-08 1.0959689e-07 -1.1098444e-07 -409.57723 0 1689700 -409.57723 -409.57723 1.3739335e-08 4.9026977e-09 1.505067e-08 2.1264637e-08 -409.57723 0 1689711 -409.57723 -409.57723 -2.9612783e-09 -2.5588406e-09 -7.2240295e-10 -5.6025914e-09 -409.57723 0 Loop time of 0.727702 on 1 procs for 756 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.576720804 -409.57723342 -409.57723342 Force two-norm initial, final = 0.304818 8.47175e-12 Force max component initial, final = 0.287909 4.80676e-12 Final line search alpha, max atom move = 1 4.80676e-12 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62045 | 0.62045 | 0.62045 | 0.0 | 85.26 Neigh | 0.020719 | 0.020719 | 0.020719 | 0.0 | 2.85 Comm | 0.021446 | 0.021446 | 0.021446 | 0.0 | 2.95 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.02 Modify | 0.00069165 | 0.00069165 | 0.00069165 | 0.0 | 0.10 Other | | 0.06427 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4283 ave 4283 max 4283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1689711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689711 -409.61662 -409.61662 -178.94637 71.883909 -83.056827 -525.66621 -409.61662 0 1689800 -409.61786 -409.61786 -1.7007802 0.010035231 -1.4122699 -3.7001058 -409.61786 0 1689900 -409.61787 -409.61787 1.6878005 2.5182048 1.308349 1.2368477 -409.61787 0 1690000 -409.61787 -409.61787 0.66812733 0.92595416 -0.67205613 1.750484 -409.61787 0 1690100 -409.61787 -409.61787 0.044524327 0.06252804 0.048653482 0.022391461 -409.61787 0 1690200 -409.61787 -409.61787 0.0035088661 0.0039834618 0.00014797797 0.0063951586 -409.61787 0 1690300 -409.61787 -409.61787 0.00098385401 0.0038437907 -0.0028218626 0.001929634 -409.61787 0 Loop time of 0.592896 on 1 procs for 589 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.61662055 -409.617869961 -409.617869961 Force two-norm initial, final = 0.479454 4.86468e-06 Force max component initial, final = 0.450935 3.29643e-06 Final line search alpha, max atom move = 1 3.29643e-06 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48801 | 0.48801 | 0.48801 | 0.0 | 82.31 Neigh | 0.034762 | 0.034762 | 0.034762 | 0.0 | 5.86 Comm | 0.01853 | 0.01853 | 0.01853 | 0.0 | 3.13 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00054026 | 0.00054026 | 0.00054026 | 0.0 | 0.09 Other | | 0.05096 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4289 ave 4289 max 4289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 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 : 1690300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690300 -409.66964 -409.66964 -178.82205 120.62044 -8.8597431 -648.22686 -409.66964 0 1690400 -409.67153 -409.67153 15.803452 13.465743 38.875221 -4.9306081 -409.67153 0 1690500 -409.67156 -409.67156 -0.0053575165 -0.040813411 0.48283602 -0.45809516 -409.67156 0 1690600 -409.67156 -409.67156 0.20146491 -0.035502592 0.47262975 0.16726759 -409.67156 0 1690700 -409.67156 -409.67156 0.0059714847 -0.014404046 0.011965259 0.020353242 -409.67156 0 1690770 -409.67156 -409.67156 -0.00331219 -0.0062150535 0.0022454113 -0.0059669278 -409.67156 0 Loop time of 0.485713 on 1 procs for 470 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.669636067 -409.67156079 -409.67156079 Force two-norm initial, final = 0.589049 7.89459e-06 Force max component initial, final = 0.555964 5.32881e-06 Final line search alpha, max atom move = 1 5.32881e-06 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3866 | 0.3866 | 0.3866 | 0.0 | 79.59 Neigh | 0.042348 | 0.042348 | 0.042348 | 0.0 | 8.72 Comm | 0.015662 | 0.015662 | 0.015662 | 0.0 | 3.22 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.01 Modify | 0.000422 | 0.000422 | 0.000422 | 0.0 | 0.09 Other | | 0.04062 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4280 ave 4280 max 4280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19538 ave 19538 max 19538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19538 Ave neighs/atom = 168.431 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 : 1690770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690770 -409.73475 -409.73475 -217.5839 143.85677 -6.9245364 -789.68393 -409.73475 0 1690800 -409.73745 -409.73745 26.589042 55.138585 43.708811 -19.080269 -409.73745 0 1690900 -409.73763 -409.73763 2.3324966 2.3288393 2.8908373 1.7778131 -409.73763 0 1691000 -409.73763 -409.73763 0.58813922 0.67774999 0.02030811 1.0663596 -409.73763 0 1691100 -409.73763 -409.73763 0.24217522 0.59942677 0.12943765 -0.0023387713 -409.73763 0 1691200 -409.73763 -409.73763 -0.049207936 -0.066204603 -0.030626078 -0.050793127 -409.73763 0 1691300 -409.73763 -409.73763 -0.00058928652 0.011065467 0.0012211904 -0.014054517 -409.73763 0 1691400 -409.73763 -409.73763 -3.9890518e-05 -0.00040738457 0.0004243595 -0.00013664649 -409.73763 0 1691500 -409.73763 -409.73763 1.9620103e-06 1.9305469e-06 1.9803845e-06 1.9750996e-06 -409.73763 0 1691600 -409.73763 -409.73763 -3.6484401e-08 -1.9887056e-08 -5.6829275e-08 -3.273687e-08 -409.73763 0 1691694 -409.73763 -409.73763 3.1849284e-10 1.343494e-10 -7.5911034e-10 1.5802395e-09 -409.73763 0 Loop time of 0.876691 on 1 procs for 924 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.734750035 -409.737629895 -409.737629895 Force two-norm initial, final = 0.717297 2.35014e-12 Force max component initial, final = 0.677147 1.35517e-12 Final line search alpha, max atom move = 1 1.35517e-12 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74334 | 0.74334 | 0.74334 | 0.0 | 84.79 Neigh | 0.030095 | 0.030095 | 0.030095 | 0.0 | 3.43 Comm | 0.026236 | 0.026236 | 0.026236 | 0.0 | 2.99 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.0008285 | 0.0008285 | 0.0008285 | 0.0 | 0.09 Other | | 0.07605 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4279 ave 4279 max 4279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 68 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1691694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1691694 -409.81143 -409.81143 -254.16048 156.71989 -0.072167011 -919.12916 -409.81143 0 1691700 -409.81426 -409.81426 143.03603 81.268224 203.40635 144.43352 -409.81426 0 1691800 -409.81539 -409.81539 -0.1174235 0.33593102 -7.3150081 6.6268066 -409.81539 0 1691900 -409.8154 -409.8154 1.124372 5.5311359 1.3345368 -3.4925568 -409.8154 0 1692000 -409.8154 -409.8154 -1.737089 -1.3989549 -3.4517332 -0.36057876 -409.8154 0 1692100 -409.8154 -409.8154 0.3376636 0.20778561 0.47968005 0.32552515 -409.8154 0 1692200 -409.8154 -409.8154 0.0089362192 -0.0037885487 0.024797206 0.0058000005 -409.8154 0 1692300 -409.8154 -409.8154 5.0070815e-05 8.0234089e-05 4.0692978e-05 2.9285379e-05 -409.8154 0 1692400 -409.8154 -409.8154 2.6633309e-06 2.2918312e-06 2.5828531e-06 3.1153083e-06 -409.8154 0 1692500 -409.8154 -409.8154 -4.8705921e-08 -9.7367284e-08 5.5020461e-09 -5.4252525e-08 -409.8154 0 1692541 -409.8154 -409.8154 1.7771904e-08 2.1572009e-08 5.2953985e-09 2.6448303e-08 -409.8154 0 Loop time of 0.823366 on 1 procs for 847 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.811427924 -409.81540155 -409.81540155 Force two-norm initial, final = 0.833683 3.08256e-11 Force max component initial, final = 0.787952 2.26765e-11 Final line search alpha, max atom move = 1 2.26765e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69442 | 0.69442 | 0.69442 | 0.0 | 84.34 Neigh | 0.031552 | 0.031552 | 0.031552 | 0.0 | 3.83 Comm | 0.02462 | 0.02462 | 0.02462 | 0.0 | 2.99 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00078869 | 0.00078869 | 0.00078869 | 0.0 | 0.10 Other | | 0.07185 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 1692541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1692541 -409.89942 -409.89942 -321.9962 140.54176 15.08511 -1121.6155 -409.89942 0 1692600 -409.9049 -409.9049 1.0336669 -14.193847 30.587458 -13.29261 -409.9049 0 1692700 -409.90503 -409.90503 -8.8043627 -8.9171947 -2.8917905 -14.604103 -409.90503 0 1692800 -409.90504 -409.90504 -0.7758798 -1.4476545 -0.92686501 0.046880065 -409.90504 0 1692900 -409.90504 -409.90504 -0.077725446 -0.10195012 0.19059666 -0.32182289 -409.90504 0 1693000 -409.90504 -409.90504 -0.0011089734 -0.048104511 -0.027572878 0.072350469 -409.90504 0 1693100 -409.90504 -409.90504 0.0016101702 0.0011545297 0.0021231248 0.0015528562 -409.90504 0 1693200 -409.90504 -409.90504 6.9337889e-07 1.5808022e-06 7.4394214e-07 -2.4460768e-07 -409.90504 0 1693300 -409.90504 -409.90504 -1.2308978e-08 -3.2409285e-08 -1.6391448e-08 1.1873798e-08 -409.90504 0 1693400 -409.90504 -409.90504 -4.9499094e-09 -7.1011977e-10 -1.4366582e-08 2.2697405e-10 -409.90504 0 1693500 -409.90504 -409.90504 1.4041856e-10 4.7263498e-10 5.5275998e-09 -5.5789791e-09 -409.90504 0 1693529 -409.90504 -409.90504 3.8694678e-10 4.6960082e-09 -2.1784139e-09 -1.3567539e-09 -409.90504 0 Loop time of 0.948546 on 1 procs for 988 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.899423778 -409.905037791 -409.905037791 Force two-norm initial, final = 1.00662 4.88542e-12 Force max component initial, final = 0.961267 4.0225e-12 Final line search alpha, max atom move = 1 4.0225e-12 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79822 | 0.79822 | 0.79822 | 0.0 | 84.15 Neigh | 0.037115 | 0.037115 | 0.037115 | 0.0 | 3.91 Comm | 0.028594 | 0.028594 | 0.028594 | 0.0 | 3.01 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.00085878 | 0.00085878 | 0.00085878 | 0.0 | 0.09 Other | | 0.08357 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4285 ave 4285 max 4285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 88 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1693529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693529 -409.99847 -409.99847 -336.63896 144.32429 36.762226 -1191.0034 -409.99847 0 1693600 -410.00488 -410.00488 -34.344052 -34.426831 -24.37469 -44.230636 -410.00488 0 1693700 -410.00498 -410.00498 -1.7701908 1.8492786 -2.9662515 -4.1935994 -410.00498 0 1693800 -410.00498 -410.00498 -0.63133774 -2.0569794 0.33841476 -0.17544854 -410.00498 0 1693900 -410.00498 -410.00498 0.42184577 0.50090307 0.32424305 0.44039118 -410.00498 0 1694000 -410.00498 -410.00498 0.08152986 0.12215855 0.029655222 0.092775805 -410.00498 0 1694100 -410.00498 -410.00498 0.013661669 0.015117093 0.025135915 0.00073199776 -410.00498 0 1694126 -410.00498 -410.00498 0.012045644 0.031502928 0.014094652 -0.0094606473 -410.00498 0 Loop time of 0.581156 on 1 procs for 597 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.9984729 -410.004984006 -410.004984006 Force two-norm initial, final = 1.07025 3.34618e-05 Force max component initial, final = 1.02038 2.69745e-05 Final line search alpha, max atom move = 1 2.69745e-05 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48146 | 0.48146 | 0.48146 | 0.0 | 82.85 Neigh | 0.03051 | 0.03051 | 0.03051 | 0.0 | 5.25 Comm | 0.017998 | 0.017998 | 0.017998 | 0.0 | 3.10 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.0004909 | 0.0004909 | 0.0004909 | 0.0 | 0.08 Other | | 0.05055 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 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 : 1694126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1694126 -410.10525 -410.10525 -384.80368 43.612398 13.388822 -1211.4123 -410.10525 0 1694200 -410.11223 -410.11223 36.258497 35.118009 17.904832 55.75265 -410.11223 0 1694300 -410.11239 -410.11239 4.5745184 3.8366113 1.5723357 8.3146082 -410.11239 0 1694400 -410.11239 -410.11239 0.31651586 0.28606951 0.34711605 0.31636202 -410.11239 0 1694500 -410.11239 -410.11239 -0.14837467 -0.12431067 -0.21146361 -0.10934974 -410.11239 0 1694600 -410.11239 -410.11239 1.3892413e-08 1.4183604e-05 -3.4536077e-06 -1.0688319e-05 -410.11239 0 1694610 -410.11239 -410.11239 2.4928465e-06 0.0003916577 -0.00039558629 1.1407124e-05 -410.11239 0 Loop time of 0.481075 on 1 procs for 484 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.105246664 -410.112390878 -410.112390878 Force two-norm initial, final = 1.08616 4.80486e-07 Force max component initial, final = 1.03749 3.38671e-07 Final line search alpha, max atom move = 1 3.38671e-07 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39287 | 0.39287 | 0.39287 | 0.0 | 81.67 Neigh | 0.032118 | 0.032118 | 0.032118 | 0.0 | 6.68 Comm | 0.015003 | 0.015003 | 0.015003 | 0.0 | 3.12 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00044966 | 0.00044966 | 0.00044966 | 0.0 | 0.09 Other | | 0.04054 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 74 Dangerous builds = 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 : 1694610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1694610 -410.21642 -410.21642 -316.71333 83.297246 70.140133 -1103.5774 -410.21642 0 1694700 -410.22328 -410.22328 8.9026156 -8.4748775 -2.8042807 37.987005 -410.22328 0 1694800 -410.22335 -410.22335 -10.788181 -21.973246 -2.9363473 -7.4549506 -410.22335 0 1694900 -410.22335 -410.22335 -1.7057419 0.0029235465 -3.6702903 -1.4498588 -410.22335 0 1695000 -410.22335 -410.22335 0.64328418 0.1699681 1.1608189 0.59906557 -410.22335 0 1695100 -410.22335 -410.22335 -0.03165973 -0.12361624 -0.17597553 0.20461259 -410.22335 0 1695200 -410.22335 -410.22335 -0.00019160519 0.0014988437 -0.0016020563 -0.00047160296 -410.22335 0 1695300 -410.22335 -410.22335 0.00021632557 0.00014244862 0.00034903826 0.00015748984 -410.22335 0 1695400 -410.22335 -410.22335 -2.7921626e-08 -9.9770377e-08 2.7274478e-08 -1.126898e-08 -410.22335 0 1695500 -410.22335 -410.22335 3.1290232e-09 8.3522607e-09 -1.0498523e-08 1.1533332e-08 -410.22335 0 1695512 -410.22335 -410.22335 -2.2704378e-09 -1.4962717e-09 -2.9568814e-09 -2.3581603e-09 -410.22335 0 Loop time of 0.860399 on 1 procs for 902 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.216417061 -410.223349484 -410.223349484 Force two-norm initial, final = 0.999567 3.97274e-12 Force max component initial, final = 0.944793 2.53053e-12 Final line search alpha, max atom move = 1 2.53053e-12 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71822 | 0.71822 | 0.71822 | 0.0 | 83.48 Neigh | 0.041356 | 0.041356 | 0.041356 | 0.0 | 4.81 Comm | 0.02619 | 0.02619 | 0.02619 | 0.0 | 3.04 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.02 Modify | 0.00079584 | 0.00079584 | 0.00079584 | 0.0 | 0.09 Other | | 0.07365 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4266 ave 4266 max 4266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19507 ave 19507 max 19507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19507 Ave neighs/atom = 168.164 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 : 1695512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1695512 -410.32476 -410.32476 -275.00314 65.102412 132.71825 -1022.8301 -410.32476 0 1695600 -410.33064 -410.33064 68.582266 122.01709 -20.392792 104.1225 -410.33064 0 1695700 -410.33067 -410.33067 -9.8355087 -8.6545735 -23.960546 3.108594 -410.33067 0 1695800 -410.33068 -410.33068 0.37268436 0.46073275 3.6522716 -2.9949512 -410.33068 0 1695900 -410.33068 -410.33068 -0.029984065 -0.060653507 0.013368911 -0.0426676 -410.33068 0 1696000 -410.33068 -410.33068 -0.0044115361 -0.006966852 -0.0032962404 -0.0029715158 -410.33068 0 1696018 -410.33068 -410.33068 -5.399188e-05 -0.0010008701 0.0012197807 -0.00038088622 -410.33068 0 Loop time of 0.486544 on 1 procs for 506 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.324757796 -410.33067545 -410.33067545 Force two-norm initial, final = 0.93292 1.40658e-06 Force max component initial, final = 0.875373 1.04359e-06 Final line search alpha, max atom move = 1 1.04359e-06 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39708 | 0.39708 | 0.39708 | 0.0 | 81.61 Neigh | 0.032594 | 0.032594 | 0.032594 | 0.0 | 6.70 Comm | 0.015249 | 0.015249 | 0.015249 | 0.0 | 3.13 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00044751 | 0.00044751 | 0.00044751 | 0.0 | 0.09 Other | | 0.0411 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4275 ave 4275 max 4275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1696018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1696018 -410.42288 -410.42288 -231.48305 -3.3335853 187.37344 -878.48899 -410.42288 0 1696100 -410.42764 -410.42764 -3.9004962 -8.2416971 -2.1572998 -1.3024918 -410.42764 0 1696200 -410.42769 -410.42769 -2.6527128 -3.9903448 -1.6101223 -2.3576714 -410.42769 0 1696300 -410.42769 -410.42769 -0.71539234 -0.98823934 -0.11386755 -1.0440701 -410.42769 0 1696400 -410.42769 -410.42769 0.24962714 0.20963081 0.27048998 0.26876063 -410.42769 0 1696500 -410.42769 -410.42769 0.081402221 0.11285049 0.047348302 0.084007874 -410.42769 0 1696600 -410.42769 -410.42769 3.1332787e-05 -2.8448397e-05 5.9810944e-06 0.00011646566 -410.42769 0 1696700 -410.42769 -410.42769 9.2730273e-07 -1.7659395e-06 1.5394556e-06 3.0083921e-06 -410.42769 0 1696750 -410.42769 -410.42769 4.0834181e-08 1.3149984e-07 1.1432303e-07 -1.2332033e-07 -410.42769 0 Loop time of 0.722184 on 1 procs for 732 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.422878566 -410.427690343 -410.427690343 Force two-norm initial, final = 0.812672 2.84449e-10 Force max component initial, final = 0.751646 1.12472e-10 Final line search alpha, max atom move = 1 1.12472e-10 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6045 | 0.6045 | 0.6045 | 0.0 | 83.70 Neigh | 0.031151 | 0.031151 | 0.031151 | 0.0 | 4.31 Comm | 0.022115 | 0.022115 | 0.022115 | 0.0 | 3.06 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00068879 | 0.00068879 | 0.00068879 | 0.0 | 0.10 Other | | 0.06362 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4276 ave 4276 max 4276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19506 ave 19506 max 19506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19506 Ave neighs/atom = 168.155 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 : 1696750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1696750 -410.50457 -410.50457 -182.69514 -92.751264 246.96002 -702.29419 -410.50457 0 1696800 -410.50753 -410.50753 19.981916 66.665786 -31.127156 24.407119 -410.50753 0 1696900 -410.50761 -410.50761 3.6712949 3.4468605 3.3622959 4.2047284 -410.50761 0 1697000 -410.50761 -410.50761 -0.39511734 -2.6956074 0.26869412 1.2415612 -410.50761 0 1697100 -410.50761 -410.50761 -0.0039501868 -0.028165756 -0.0147181 0.031033295 -410.50761 0 1697200 -410.50761 -410.50761 -0.002160823 -0.0027012846 0.0028524236 -0.0066336079 -410.50761 0 1697300 -410.50761 -410.50761 -3.137297e-07 -2.6985819e-07 -3.1791668e-07 -3.5341423e-07 -410.50761 0 1697332 -410.50761 -410.50761 -1.4222812e-06 -2.8747958e-06 -3.9529623e-07 -9.9675163e-07 -410.50761 0 Loop time of 0.601761 on 1 procs for 582 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.504572849 -410.507609193 -410.507609193 Force two-norm initial, final = 0.677033 2.67357e-09 Force max component initial, final = 0.600749 2.45869e-09 Final line search alpha, max atom move = 1 2.45869e-09 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49137 | 0.49137 | 0.49137 | 0.0 | 81.65 Neigh | 0.038815 | 0.038815 | 0.038815 | 0.0 | 6.45 Comm | 0.01877 | 0.01877 | 0.01877 | 0.0 | 3.12 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00053144 | 0.00053144 | 0.00053144 | 0.0 | 0.09 Other | | 0.05215 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4277 ave 4277 max 4277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19530 ave 19530 max 19530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19530 Ave neighs/atom = 168.362 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 : 1697332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1697332 -410.56314 -410.56314 -167.82698 -223.77456 297.03928 -576.74567 -410.56314 0 1697400 -410.56493 -410.56493 5.8851742 -15.742732 -4.1096791 37.507933 -410.56493 0 1697500 -410.56496 -410.56496 0.033505162 0.16536712 -0.011754704 -0.053096928 -410.56496 0 1697600 -410.56496 -410.56496 -0.37587764 -0.93625872 0.049332592 -0.24070678 -410.56496 0 1697700 -410.56496 -410.56496 -0.0043654926 -0.0062908784 -0.0038829364 -0.0029226629 -410.56496 0 1697800 -410.56496 -410.56496 -2.007172e-06 -1.5551588e-06 -8.9474139e-07 -3.5716157e-06 -410.56496 0 1697888 -410.56496 -410.56496 -1.2684689e-08 -1.1443437e-08 2.0277666e-08 -4.6888295e-08 -410.56496 0 Loop time of 0.536513 on 1 procs for 556 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 = -410.563139155 -410.564956567 -410.564956567 Force two-norm initial, final = 0.608634 4.85885e-11 Force max component initial, final = 0.493278 4.01095e-11 Final line search alpha, max atom move = 1 4.01095e-11 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44999 | 0.44999 | 0.44999 | 0.0 | 83.87 Neigh | 0.023196 | 0.023196 | 0.023196 | 0.0 | 4.32 Comm | 0.016133 | 0.016133 | 0.016133 | 0.0 | 3.01 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00048423 | 0.00048423 | 0.00048423 | 0.0 | 0.09 Other | | 0.04663 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 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 : 1697888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1697888 -410.5962 -410.5962 -94.549662 -305.63924 342.28504 -320.29479 -410.5962 0 1697900 -410.59674 -410.59674 10.220556 -1.0697037 20.257114 11.474257 -410.59674 0 1698000 -410.59684 -410.59684 -1.9881221 3.3849873 -3.4439584 -5.9053951 -410.59684 0 1698100 -410.59684 -410.59684 2.1586435 3.282948 2.5549806 0.63800192 -410.59684 0 1698200 -410.59684 -410.59684 -0.33863726 0.17836114 -0.77810946 -0.41616346 -410.59684 0 1698300 -410.59684 -410.59684 0.035113875 0.057827148 0.0020253025 0.045489174 -410.59684 0 1698400 -410.59684 -410.59684 -0.0022162289 0.034876542 -0.024356884 -0.017168345 -410.59684 0 1698500 -410.59684 -410.59684 0.0021697885 0.039431536 -0.012605666 -0.020316505 -410.59684 0 1698600 -410.59684 -410.59684 0.010782836 -0.024774901 0.047858383 0.0092650261 -410.59684 0 1698700 -410.59684 -410.59684 1.1916957e-06 1.0447509e-07 -3.6234315e-06 7.0940434e-06 -410.59684 0 1698800 -410.59684 -410.59684 -5.0907942e-09 4.6919186e-10 -1.6034615e-08 2.9304078e-10 -410.59684 0 1698900 -410.59684 -410.59684 -2.1137055e-09 -6.0964005e-09 -5.9141492e-09 5.6694333e-09 -410.59684 0 1698926 -410.59684 -410.59684 -6.9084288e-09 -7.1271494e-10 -6.997546e-09 -1.3015025e-08 -410.59684 0 Loop time of 0.967077 on 1 procs for 1038 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 = -410.596196741 -410.596842782 -410.596842782 Force two-norm initial, final = 0.487336 1.3201e-11 Force max component initial, final = 0.292711 1.11311e-11 Final line search alpha, max atom move = 1 1.11311e-11 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83793 | 0.83793 | 0.83793 | 0.0 | 86.65 Neigh | 0.013626 | 0.013626 | 0.013626 | 0.0 | 1.41 Comm | 0.027834 | 0.027834 | 0.027834 | 0.0 | 2.88 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.02 Modify | 0.00096893 | 0.00096893 | 0.00096893 | 0.0 | 0.10 Other | | 0.08651 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 Neighbor list builds = 34 Dangerous builds = 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 : 1698926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1698926 -410.60413 -410.60413 -21.009218 -365.92796 377.14586 -74.245558 -410.60413 0 1699000 -410.60428 -410.60428 3.9715494 3.3337755 6.0940984 2.4867742 -410.60428 0 1699100 -410.60428 -410.60428 -0.60720217 -0.48078001 -0.65073117 -0.69009532 -410.60428 0 1699200 -410.60428 -410.60428 -0.15049322 0.16543603 0.15408309 -0.7709988 -410.60428 0 1699300 -410.60428 -410.60428 -0.016044311 -0.096140475 -0.026122016 0.07412956 -410.60428 0 1699400 -410.60428 -410.60428 0.00043335147 0.0014357927 0.00074000782 -0.00087574616 -410.60428 0 1699500 -410.60428 -410.60428 -7.7584323e-05 -3.5263796e-05 -7.5713199e-05 -0.00012177598 -410.60428 0 1699600 -410.60428 -410.60428 3.1995951e-08 -1.160728e-07 -2.2486315e-08 2.3454697e-07 -410.60428 0 1699700 -410.60428 -410.60428 -6.1982101e-09 1.9551928e-09 -1.4046608e-08 -6.5032148e-09 -410.60428 0 1699788 -410.60428 -410.60428 -1.052144e-10 5.4215147e-10 4.2846116e-12 -8.6207928e-10 -410.60428 0 Loop time of 0.823331 on 1 procs for 862 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 = -410.604130118 -410.604280852 -410.604280852 Force two-norm initial, final = 0.454645 1.3647e-12 Force max component initial, final = 0.3225 7.37186e-13 Final line search alpha, max atom move = 1 7.37186e-13 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71865 | 0.71865 | 0.71865 | 0.0 | 87.29 Neigh | 0.0051901 | 0.0051901 | 0.0051901 | 0.0 | 0.63 Comm | 0.02349 | 0.02349 | 0.02349 | 0.0 | 2.85 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00077963 | 0.00077963 | 0.00077963 | 0.0 | 0.09 Other | | 0.07506 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1699788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1699788 -410.59116 -410.59116 37.894826 -399.20829 381.52801 131.36476 -410.59116 0 1699800 -410.59136 -410.59136 10.121348 28.072389 -19.755423 22.047079 -410.59136 0 1699900 -410.59138 -410.59138 2.4655319 1.4674963 3.5438726 2.3852268 -410.59138 0 1700000 -410.59138 -410.59138 0.27781325 0.35549938 0.19614282 0.28179756 -410.59138 0 1700100 -410.59138 -410.59138 0.063195627 0.025306045 0.082855141 0.081425694 -410.59138 0 1700200 -410.59138 -410.59138 0.00067732513 0.00072102809 0.0011755821 0.00013536523 -410.59138 0 1700300 -410.59138 -410.59138 7.8136703e-07 -1.6266594e-05 1.946881e-05 -8.5811548e-07 -410.59138 0 1700371 -410.59138 -410.59138 -5.3002975e-07 4.1841877e-07 -8.1236128e-07 -1.1961467e-06 -410.59138 0 Loop time of 0.550408 on 1 procs for 583 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.591164014 -410.591376171 -410.591376171 Force two-norm initial, final = 0.487009 1.29267e-09 Force max component initial, final = 0.34136 1.02277e-09 Final line search alpha, max atom move = 1 1.02277e-09 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47539 | 0.47539 | 0.47539 | 0.0 | 86.37 Neigh | 0.0097733 | 0.0097733 | 0.0097733 | 0.0 | 1.78 Comm | 0.015802 | 0.015802 | 0.015802 | 0.0 | 2.87 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00055933 | 0.00055933 | 0.00055933 | 0.0 | 0.10 Other | | 0.04877 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4284 ave 4284 max 4284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1700371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1700371 -410.59548 -410.59548 -9.2368193 -0.53487106 10.153109 -37.328696 -410.59548 0 1700400 -410.59549 -410.59549 1.5189907 4.7259251 -1.2861078 1.117155 -410.59549 0 1700500 -410.59549 -410.59549 -1.1092935 -1.9558755 -1.2872687 -0.084736442 -410.59549 0 1700600 -410.59549 -410.59549 -0.079487682 -0.3071827 0.18926191 -0.12054226 -410.59549 0 1700700 -410.59549 -410.59549 -0.18124292 -0.063413612 -0.26841701 -0.21189815 -410.59549 0 1700800 -410.59549 -410.59549 0.00014145143 -0.00090313965 0.0030147387 -0.0016872448 -410.59549 0 1700900 -410.59549 -410.59549 5.528414e-05 -2.6818092e-05 3.8599544e-05 0.00015407097 -410.59549 0 1700977 -410.59549 -410.59549 1.082116e-07 8.7277055e-09 7.8460771e-07 -4.6870063e-07 -410.59549 0 Loop time of 0.581483 on 1 procs for 606 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.595479617 -410.595487425 -410.595487425 Force two-norm initial, final = 0.0347899 8.1546e-10 Force max component initial, final = 0.0319203 6.70916e-10 Final line search alpha, max atom move = 1 6.70916e-10 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50971 | 0.50971 | 0.50971 | 0.0 | 87.66 Neigh | 0.0015552 | 0.0015552 | 0.0015552 | 0.0 | 0.27 Comm | 0.016469 | 0.016469 | 0.016469 | 0.0 | 2.83 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00056982 | 0.00056982 | 0.00056982 | 0.0 | 0.10 Other | | 0.05309 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4284 ave 4284 max 4284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 168.914 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 : 1700977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1700977 -410.56834 -410.56834 78.191443 -403.27074 372.6778 265.16726 -410.56834 0 1701000 -410.56877 -410.56877 4.8192188 8.4987018 0.93299521 5.0259593 -410.56877 0 1701100 -410.56881 -410.56881 4.1380881 2.4789103 5.4763662 4.4589876 -410.56881 0 1701200 -410.56881 -410.56881 0.057182213 -0.077785111 0.2617791 -0.012447345 -410.56881 0 1701300 -410.56881 -410.56881 0.00035396537 0.00049322222 0.00027705769 0.00029161619 -410.56881 0 1701352 -410.56881 -410.56881 -5.6925104e-07 2.0337191e-05 -2.1942083e-05 -1.0286098e-07 -410.56881 0 Loop time of 0.352315 on 1 procs for 375 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.568340527 -410.568806357 -410.568806357 Force two-norm initial, final = 0.526833 3.00081e-08 Force max component initial, final = 0.34484 1.87588e-08 Final line search alpha, max atom move = 1 1.87588e-08 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30082 | 0.30082 | 0.30082 | 0.0 | 85.38 Neigh | 0.010442 | 0.010442 | 0.010442 | 0.0 | 2.96 Comm | 0.0104 | 0.0104 | 0.0104 | 0.0 | 2.95 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00035977 | 0.00035977 | 0.00035977 | 0.0 | 0.10 Other | | 0.03023 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4283 ave 4283 max 4283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19570 ave 19570 max 19570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19570 Ave neighs/atom = 168.707 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1701352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1701352 -410.5334 -410.5334 110.07582 -374.32712 345.89511 358.65948 -410.5334 0 1701400 -410.5341 -410.5341 -3.0573894 -6.8193444 11.0237 -13.376524 -410.5341 0 1701500 -410.53412 -410.53412 0.07703468 0.53038791 -0.085371201 -0.21391267 -410.53412 0 1701600 -410.53412 -410.53412 -0.22925974 -0.16083816 -0.34773752 -0.17920353 -410.53412 0 1701679 -410.53412 -410.53412 0.020536489 -0.028980583 0.083104932 0.0074851174 -410.53412 0 Loop time of 0.308289 on 1 procs for 327 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.533399482 -410.534120747 -410.534120747 Force two-norm initial, final = 0.542293 8.06301e-05 Force max component initial, final = 0.320108 7.10576e-05 Final line search alpha, max atom move = 1 7.10576e-05 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26363 | 0.26363 | 0.26363 | 0.0 | 85.51 Neigh | 0.0077679 | 0.0077679 | 0.0077679 | 0.0 | 2.52 Comm | 0.0091507 | 0.0091507 | 0.0091507 | 0.0 | 2.97 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.02 Modify | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.09 Other | | 0.0274 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 17 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1701679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1701679 -410.49653 -410.49653 116.31024 -326.49813 296.848 378.58085 -410.49653 0 1701700 -410.49721 -410.49721 123.45772 129.26437 80.689265 160.41953 -410.49721 0 1701800 -410.49729 -410.49729 1.4963418 1.3891615 1.4207102 1.6791537 -410.49729 0 1701900 -410.49729 -410.49729 0.031864696 0.08974355 -0.17517762 0.18102816 -410.49729 0 1702000 -410.49729 -410.49729 0.0045536387 0.015768343 -0.0024689683 0.00036154093 -410.49729 0 1702100 -410.49729 -410.49729 0.00093766936 0.0017552369 0.0022761042 -0.001218333 -410.49729 0 1702200 -410.49729 -410.49729 -4.9915079e-09 2.4034262e-11 7.077212e-09 -2.207577e-08 -410.49729 0 1702240 -410.49729 -410.49729 -1.8726433e-08 -2.2479933e-08 -7.4245264e-09 -2.627484e-08 -410.49729 0 Loop time of 0.539372 on 1 procs for 561 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 = -410.496529451 -410.497286374 -410.497286374 Force two-norm initial, final = 0.508096 3.36622e-11 Force max component initial, final = 0.323772 2.24687e-11 Final line search alpha, max atom move = 1 2.24687e-11 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45691 | 0.45691 | 0.45691 | 0.0 | 84.71 Neigh | 0.018575 | 0.018575 | 0.018575 | 0.0 | 3.44 Comm | 0.015987 | 0.015987 | 0.015987 | 0.0 | 2.96 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00050211 | 0.00050211 | 0.00050211 | 0.0 | 0.09 Other | | 0.0473 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1702240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1702240 -410.46248 -410.46248 108.5847 -261.81672 239.13077 348.44006 -410.46248 0 1702300 -410.46309 -410.46309 6.478463 4.0483817 7.3802564 8.0067509 -410.46309 0 1702400 -410.4631 -410.4631 -2.6519142 -1.1560496 -2.1663065 -4.6333867 -410.4631 0 1702500 -410.4631 -410.4631 0.035649718 0.25607064 0.67389929 -0.82302077 -410.4631 0 1702600 -410.4631 -410.4631 0.0077034033 -0.036838411 0.080742599 -0.020793979 -410.4631 0 1702700 -410.4631 -410.4631 -0.0021129765 0.0086301175 0.0038261425 -0.01879519 -410.4631 0 1702800 -410.4631 -410.4631 1.4603829e-06 -1.0308216e-05 8.0063204e-06 6.6830438e-06 -410.4631 0 1702900 -410.4631 -410.4631 -1.2794757e-07 -1.014714e-07 -1.6409484e-07 -1.1827648e-07 -410.4631 0 1703000 -410.4631 -410.4631 -2.1113532e-10 -1.7807691e-08 -1.0134276e-08 2.7308561e-08 -410.4631 0 1703041 -410.4631 -410.4631 1.8536035e-08 1.8486424e-08 3.8303733e-08 -1.182052e-09 -410.4631 0 Loop time of 0.752523 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 = -410.462484588 -410.463103429 -410.463103429 Force two-norm initial, final = 0.435755 3.64591e-11 Force max component initial, final = 0.29802 3.27598e-11 Final line search alpha, max atom move = 1 3.27598e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64839 | 0.64839 | 0.64839 | 0.0 | 86.16 Neigh | 0.015068 | 0.015068 | 0.015068 | 0.0 | 2.00 Comm | 0.021876 | 0.021876 | 0.021876 | 0.0 | 2.91 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00068736 | 0.00068736 | 0.00068736 | 0.0 | 0.09 Other | | 0.06635 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4280 ave 4280 max 4280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1703041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1703041 -410.43467 -410.43467 87.709798 -190.70597 175.32382 278.51154 -410.43467 0 1703100 -410.43505 -410.43505 6.4147089 19.101474 -8.6512417 8.7938943 -410.43505 0 1703200 -410.43506 -410.43506 -1.1835838 -2.4980561 -0.83119246 -0.22150275 -410.43506 0 1703300 -410.43506 -410.43506 -0.071428993 -0.083658628 -0.097119956 -0.033508393 -410.43506 0 1703400 -410.43506 -410.43506 -0.18509263 -0.11599927 -0.25509031 -0.18418831 -410.43506 0 1703500 -410.43506 -410.43506 6.029961e-06 0.000247092 0.00012758827 -0.00035659038 -410.43506 0 1703600 -410.43506 -410.43506 2.2231712e-06 3.1638475e-06 2.5767564e-06 9.2890981e-07 -410.43506 0 1703700 -410.43506 -410.43506 7.574322e-09 -7.3673275e-09 3.0392056e-08 -3.0176271e-10 -410.43506 0 1703760 -410.43506 -410.43506 7.5198105e-10 -9.4420569e-10 2.359628e-09 8.4052083e-10 -410.43506 0 Loop time of 0.697029 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 = -410.434673966 -410.435062324 -410.435062324 Force two-norm initial, final = 0.334071 3.74921e-12 Force max component initial, final = 0.23823 2.01832e-12 Final line search alpha, max atom move = 1 2.01832e-12 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58977 | 0.58977 | 0.58977 | 0.0 | 84.61 Neigh | 0.024638 | 0.024638 | 0.024638 | 0.0 | 3.53 Comm | 0.020664 | 0.020664 | 0.020664 | 0.0 | 2.96 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00066042 | 0.00066042 | 0.00066042 | 0.0 | 0.09 Other | | 0.06117 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4279 ave 4279 max 4279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 48 Dangerous builds = 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 : 1703760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1703760 -410.41707 -410.41707 151.22899 90.918633 125.96623 236.80209 -410.41707 0 1703800 -410.41732 -410.41732 -0.81298413 -2.5908517 0.29433865 -0.14243937 -410.41732 0 1703900 -410.41734 -410.41734 -1.9695671 -1.966933 -1.6347418 -2.3070267 -410.41734 0 1704000 -410.41734 -410.41734 0.0043983148 -0.1570901 0.10626497 0.064020077 -410.41734 0 1704100 -410.41734 -410.41734 -0.00020122458 -0.0067267335 0.00057559081 0.0055474689 -410.41734 0 1704200 -410.41734 -410.41734 -5.3134174e-06 2.2282005e-06 2.58504e-06 -2.0753493e-05 -410.41734 0 1704292 -410.41734 -410.41734 -3.1884424e-08 -1.1319028e-07 -3.1632408e-08 4.9169413e-08 -410.41734 0 Loop time of 0.519016 on 1 procs for 532 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.417070244 -410.417338372 -410.417338372 Force two-norm initial, final = 0.25045 1.12729e-10 Force max component initial, final = 0.202567 9.68335e-11 Final line search alpha, max atom move = 1 9.68335e-11 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44383 | 0.44383 | 0.44383 | 0.0 | 85.51 Neigh | 0.01204 | 0.01204 | 0.01204 | 0.0 | 2.32 Comm | 0.015414 | 0.015414 | 0.015414 | 0.0 | 2.97 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.02 Modify | 0.00051999 | 0.00051999 | 0.00051999 | 0.0 | 0.10 Other | | 0.04713 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4293 ave 4293 max 4293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 30 Dangerous builds = 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 : 1704292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1704292 -410.4104 -410.4104 23.722275 -44.425784 39.223925 76.368684 -410.4104 0 1704300 -410.41042 -410.41042 -5.5933428 -2.6390293 -21.133156 6.9921573 -410.41042 0 1704400 -410.41043 -410.41043 -1.1007086 -1.7293921 -1.0276152 -0.54511847 -410.41043 0 1704500 -410.41043 -410.41043 -0.44182675 -0.48920928 -0.72271186 -0.11355909 -410.41043 0 1704600 -410.41043 -410.41043 -0.47016171 -0.42464819 -0.7048469 -0.28099003 -410.41043 0 1704700 -410.41043 -410.41043 -0.010188625 -0.013414175 -0.049348642 0.032196943 -410.41043 0 1704800 -410.41043 -410.41043 -0.0009619392 -0.0015170221 -0.0024473652 0.0010785696 -410.41043 0 1704900 -410.41043 -410.41043 0.00012314844 0.00018532884 0.00011940608 6.4710406e-05 -410.41043 0 1705000 -410.41043 -410.41043 6.2077747e-08 -7.857589e-06 -6.9649488e-07 8.7403171e-06 -410.41043 0 1705100 -410.41043 -410.41043 -1.5406067e-09 -5.3170434e-09 2.8294548e-09 -2.1342316e-09 -410.41043 0 1705175 -410.41043 -410.41043 1.1806287e-08 1.1612855e-08 7.214183e-09 1.6591822e-08 -410.41043 0 Loop time of 0.814974 on 1 procs for 883 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 = -410.410401589 -410.410429772 -410.410429772 Force two-norm initial, final = 0.084945 1.88215e-11 Force max component initial, final = 0.0653351 1.41944e-11 Final line search alpha, max atom move = 1 1.41944e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7124 | 0.7124 | 0.7124 | 0.0 | 87.41 Neigh | 0.0052824 | 0.0052824 | 0.0052824 | 0.0 | 0.65 Comm | 0.023072 | 0.023072 | 0.023072 | 0.0 | 2.83 Output | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.04 Modify | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 0.10 Other | | 0.07306 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1705175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1705175 -410.41301 -410.41301 -7.8505269 39.565314 -28.741213 -34.375682 -410.41301 0 1705200 -410.41302 -410.41302 -1.5152505 -1.9255523 -1.3219775 -1.2982217 -410.41302 0 1705300 -410.41302 -410.41302 0.35131912 -0.52663045 -0.42078043 2.0013682 -410.41302 0 1705400 -410.41302 -410.41302 0.54718156 -0.27506628 0.58185823 1.3347527 -410.41302 0 1705500 -410.41302 -410.41302 0.028314896 0.038291134 -0.1876615 0.23431505 -410.41302 0 1705600 -410.41302 -410.41302 -0.0022956514 -0.013736961 -0.00096190239 0.0078119088 -410.41302 0 1705700 -410.41302 -410.41302 -0.0023972761 0.0092905545 -0.0085941055 -0.0078882773 -410.41302 0 1705719 -410.41302 -410.41302 0.00010072221 0.00031278366 -0.00020476002 0.00019414299 -410.41302 0 Loop time of 0.509297 on 1 procs for 544 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.413008816 -410.413023957 -410.413023957 Force two-norm initial, final = 0.0535942 1.20886e-06 Force max component initial, final = 0.0338496 2.67589e-07 Final line search alpha, max atom move = 1 2.67589e-07 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44623 | 0.44623 | 0.44623 | 0.0 | 87.62 Neigh | 0.0025258 | 0.0025258 | 0.0025258 | 0.0 | 0.50 Comm | 0.014302 | 0.014302 | 0.014302 | 0.0 | 2.81 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00047612 | 0.00047612 | 0.00047612 | 0.0 | 0.09 Other | | 0.04564 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4279 ave 4279 max 4279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1705719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1705719 -410.42602 -410.42602 -122.57561 -82.421118 -108.5872 -176.71851 -410.42602 0 1705800 -410.42622 -410.42622 -1.16592 -3.38313 -1.1962727 1.0816426 -410.42622 0 1705900 -410.42622 -410.42622 3.4521863 0.6996752 6.084038 3.5728458 -410.42622 0 1706000 -410.42622 -410.42622 0.33852372 0.49516703 0.2648724 0.25553175 -410.42622 0 1706100 -410.42622 -410.42622 0.020764355 0.018344023 0.022295346 0.021653696 -410.42622 0 1706200 -410.42622 -410.42622 0.00017251249 0.00018504563 0.0002085337 0.00012395815 -410.42622 0 1706300 -410.42622 -410.42622 2.8111224e-07 -7.8636906e-07 4.5496322e-07 1.1747426e-06 -410.42622 0 1706400 -410.42622 -410.42622 1.2233902e-08 1.3290991e-08 2.7279694e-08 -3.8689803e-09 -410.42622 0 1706500 -410.42622 -410.42622 -5.3761592e-10 -3.7918873e-09 -3.6911454e-10 2.5481541e-09 -410.42622 0 1706590 -410.42622 -410.42622 -1.3511657e-09 -5.6793981e-10 -4.2329482e-11 -3.4432278e-09 -410.42622 0 Loop time of 0.827178 on 1 procs for 871 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.426018015 -410.426221189 -410.426221189 Force two-norm initial, final = 0.199208 3.54412e-12 Force max component initial, final = 0.151188 2.94569e-12 Final line search alpha, max atom move = 1 2.94569e-12 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71422 | 0.71422 | 0.71422 | 0.0 | 86.34 Neigh | 0.015613 | 0.015613 | 0.015613 | 0.0 | 1.89 Comm | 0.023807 | 0.023807 | 0.023807 | 0.0 | 2.88 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.02 Modify | 0.00081754 | 0.00081754 | 0.00081754 | 0.0 | 0.10 Other | | 0.07257 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4288 ave 4288 max 4288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1706590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1706590 -410.44956 -410.44956 -92.376077 184.90722 -179.344 -282.69145 -410.44956 0 1706600 -410.44987 -410.44987 18.379467 97.461293 -78.027894 35.705003 -410.44987 0 1706700 -410.45009 -410.45009 5.8744191 12.64303 -13.069856 18.050083 -410.45009 0 1706800 -410.45011 -410.45011 0.41572997 4.0961473 -1.6621108 -1.1868465 -410.45011 0 1706900 -410.45011 -410.45011 0.22184946 0.019685967 0.30474028 0.34112214 -410.45011 0 1707000 -410.45011 -410.45011 -0.01348239 0.13326593 0.036453405 -0.21016651 -410.45011 0 1707100 -410.45011 -410.45011 -0.0025172895 -0.0026871319 -0.0035321675 -0.0013325692 -410.45011 0 1707200 -410.45011 -410.45011 -1.0123443e-06 -3.9573517e-06 -1.3124811e-06 2.2327998e-06 -410.45011 0 1707300 -410.45011 -410.45011 8.6390713e-09 8.1164938e-07 -9.9690498e-07 2.1117282e-07 -410.45011 0 1707400 -410.45011 -410.45011 2.3283701e-08 2.6377076e-09 2.6047155e-08 4.1166241e-08 -410.45011 0 1707500 -410.45011 -410.45011 -1.1399503e-09 1.0525122e-08 -1.290585e-08 -1.0391234e-09 -410.45011 0 1707514 -410.45011 -410.45011 5.314503e-09 6.449546e-09 -1.683272e-09 1.1177235e-08 -410.45011 0 Loop time of 0.928275 on 1 procs for 924 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.44955773 -410.450109697 -410.450109697 Force two-norm initial, final = 0.335437 1.15575e-11 Force max component initial, final = 0.241827 9.56232e-12 Final line search alpha, max atom move = 1 9.56232e-12 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76308 | 0.76308 | 0.76308 | 0.0 | 82.20 Neigh | 0.056689 | 0.056689 | 0.056689 | 0.0 | 6.11 Comm | 0.028568 | 0.028568 | 0.028568 | 0.0 | 3.08 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.00088406 | 0.00088406 | 0.00088406 | 0.0 | 0.10 Other | | 0.07886 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 122 Dangerous builds = 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 : 1707514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1707514 -410.48006 -410.48006 -121.74223 252.15811 -248.77874 -368.60607 -410.48006 0 1707600 -410.48086 -410.48086 -11.781341 -18.555032 -5.8775589 -10.911432 -410.48086 0 1707700 -410.48087 -410.48087 0.5404233 1.0616342 -1.917766 2.4774017 -410.48087 0 1707800 -410.48087 -410.48087 -0.15666675 -0.012530681 -0.32708819 -0.13038138 -410.48087 0 1707900 -410.48087 -410.48087 -0.00055732399 -0.00066284445 -0.00066943835 -0.00033968916 -410.48087 0 1708000 -410.48087 -410.48087 5.9384848e-09 -6.2016262e-08 -1.2013133e-07 1.9996305e-07 -410.48087 0 1708060 -410.48087 -410.48087 8.4636963e-09 -8.6011947e-10 6.737375e-09 1.9513834e-08 -410.48087 0 Loop time of 0.549233 on 1 procs for 546 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.480061751 -410.480871354 -410.480871354 Force two-norm initial, final = 0.447276 2.89721e-11 Force max component initial, final = 0.315283 1.66926e-11 Final line search alpha, max atom move = 1 1.66926e-11 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45983 | 0.45983 | 0.45983 | 0.0 | 83.72 Neigh | 0.024283 | 0.024283 | 0.024283 | 0.0 | 4.42 Comm | 0.016482 | 0.016482 | 0.016482 | 0.0 | 3.00 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00053668 | 0.00053668 | 0.00053668 | 0.0 | 0.10 Other | | 0.04801 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4283 ave 4283 max 4283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 56 Dangerous builds = 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 : 1708060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708060 -410.51381 -410.51381 -93.665684 315.90123 -277.12473 -319.77356 -410.51381 0 1708100 -410.51443 -410.51443 22.865632 28.028074 29.911763 10.657059 -410.51443 0 1708200 -410.51446 -410.51446 3.9759151 5.5209333 2.5401812 3.866631 -410.51446 0 1708300 -410.51446 -410.51446 -0.092156806 1.6880592 0.47109665 -2.4356263 -410.51446 0 1708400 -410.51446 -410.51446 0.03166577 -0.019445966 0.053194574 0.061248701 -410.51446 0 1708459 -410.51446 -410.51446 0.0002787393 0.0013380041 0.0012646695 -0.0017664558 -410.51446 0 Loop time of 0.411993 on 1 procs for 399 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.513813861 -410.514463677 -410.514463677 Force two-norm initial, final = 0.462173 4.07638e-06 Force max component initial, final = 0.273479 1.51086e-06 Final line search alpha, max atom move = 1 1.51086e-06 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34051 | 0.34051 | 0.34051 | 0.0 | 82.65 Neigh | 0.023059 | 0.023059 | 0.023059 | 0.0 | 5.60 Comm | 0.012575 | 0.012575 | 0.012575 | 0.0 | 3.05 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00038767 | 0.00038767 | 0.00038767 | 0.0 | 0.09 Other | | 0.03539 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4284 ave 4284 max 4284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 53 Dangerous builds = 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 : 1708459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708459 -410.54516 -410.54516 -92.591083 362.90626 -328.35921 -312.3203 -410.54516 0 1708500 -410.54577 -410.54577 -6.8197603 9.9780101 -7.9943918 -22.442899 -410.54577 0 1708600 -410.5458 -410.5458 0.59691364 0.72034332 2.7539894 -1.6835918 -410.5458 0 1708700 -410.5458 -410.5458 0.93837564 1.9112293 1.1103942 -0.20649659 -410.5458 0 1708800 -410.5458 -410.5458 0.0026711655 0.027236871 -0.026506337 0.0072829628 -410.5458 0 1708900 -410.5458 -410.5458 -4.6960375e-06 8.0798792e-05 -0.00012198891 2.710201e-05 -410.5458 0 1709000 -410.5458 -410.5458 -5.7735388e-08 -1.224368e-07 5.8489921e-07 -6.3566857e-07 -410.5458 0 1709100 -410.5458 -410.5458 5.2125356e-09 6.0154278e-09 3.6519863e-09 5.9701927e-09 -410.5458 0 1709164 -410.5458 -410.5458 -9.2392117e-09 -1.6352833e-08 -6.8211154e-09 -4.543687e-09 -410.5458 0 Loop time of 0.704923 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 = -410.545158711 -410.545796572 -410.545796572 Force two-norm initial, final = 0.505363 1.56822e-11 Force max component initial, final = 0.310345 1.3979e-11 Final line search alpha, max atom move = 1 1.3979e-11 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60266 | 0.60266 | 0.60266 | 0.0 | 85.49 Neigh | 0.018005 | 0.018005 | 0.018005 | 0.0 | 2.55 Comm | 0.020587 | 0.020587 | 0.020587 | 0.0 | 2.92 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00068974 | 0.00068974 | 0.00068974 | 0.0 | 0.10 Other | | 0.06283 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 44 Dangerous builds = 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 : 1709164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1709164 -410.56981 -410.56981 -157.62491 331.86242 -376.31897 -428.41818 -410.56981 0 1709200 -410.57053 -410.57053 6.6481061 -3.2017324 15.653266 7.4927844 -410.57053 0 1709300 -410.57059 -410.57059 -0.39233545 -1.8268209 -2.9605145 3.6103291 -410.57059 0 1709400 -410.57059 -410.57059 0.85110123 -3.3657423 3.7050786 2.2139673 -410.57059 0 1709500 -410.57059 -410.57059 -0.79861972 0.05064389 -1.8124563 -0.63404676 -410.57059 0 1709600 -410.57059 -410.57059 0.082422245 0.065642957 0.054574318 0.12704946 -410.57059 0 1709700 -410.57059 -410.57059 0.0081138979 0.00046624631 -0.010063636 0.033939083 -410.57059 0 1709800 -410.57059 -410.57059 -0.00013082956 -0.00037023979 -0.0058096221 0.0057873732 -410.57059 0 1709900 -410.57059 -410.57059 -7.9402946e-07 -5.9237141e-07 -4.8030875e-06 3.0133705e-06 -410.57059 0 1710000 -410.57059 -410.57059 -1.8720974e-09 1.9656257e-08 3.1412682e-09 -2.8413818e-08 -410.57059 0 1710100 -410.57059 -410.57059 2.7284112e-09 1.3090183e-09 1.9722476e-10 6.6789904e-09 -410.57059 0 1710158 -410.57059 -410.57059 2.6940978e-09 -1.3123497e-10 1.2431766e-09 6.9703518e-09 -410.57059 0 Loop time of 0.928953 on 1 procs for 994 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.569805303 -410.570593553 -410.570593553 Force two-norm initial, final = 0.570858 6.65132e-12 Force max component initial, final = 0.366344 5.961e-12 Final line search alpha, max atom move = 1 5.961e-12 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80225 | 0.80225 | 0.80225 | 0.0 | 86.36 Neigh | 0.017635 | 0.017635 | 0.017635 | 0.0 | 1.90 Comm | 0.026703 | 0.026703 | 0.026703 | 0.0 | 2.87 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.02 Modify | 0.00089526 | 0.00089526 | 0.00089526 | 0.0 | 0.10 Other | | 0.08128 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4287 ave 4287 max 4287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 1710158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1710158 -410.58236 -410.58236 -122.34313 339.35613 -402.21373 -304.17179 -410.58236 0 1710200 -410.5828 -410.5828 -11.689706 5.2541448 -5.7396684 -34.583595 -410.5828 0 1710300 -410.58285 -410.58285 -4.9699004 -1.4942112 -8.9665967 -4.4488933 -410.58285 0 1710400 -410.58285 -410.58285 -0.34244975 -0.76504729 -0.49068345 0.22838149 -410.58285 0 1710500 -410.58285 -410.58285 -0.026361308 -0.030124711 -0.07166607 0.022706857 -410.58285 0 1710600 -410.58285 -410.58285 6.0786218e-05 -7.6145689e-05 -4.8788457e-05 0.0003072928 -410.58285 0 1710700 -410.58285 -410.58285 3.1209232e-06 6.6601879e-06 1.3118144e-05 -1.0415562e-05 -410.58285 0 1710767 -410.58285 -410.58285 -8.7596535e-08 1.3559233e-07 -7.8503711e-08 -3.1987823e-07 -410.58285 0 Loop time of 0.618666 on 1 procs for 609 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.582363068 -410.582851376 -410.582851376 Force two-norm initial, final = 0.522943 3.38535e-10 Force max component initial, final = 0.343896 2.73515e-10 Final line search alpha, max atom move = 1 2.73515e-10 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51884 | 0.51884 | 0.51884 | 0.0 | 83.87 Neigh | 0.026466 | 0.026466 | 0.026466 | 0.0 | 4.28 Comm | 0.01859 | 0.01859 | 0.01859 | 0.0 | 3.00 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.01 Modify | 0.00056386 | 0.00056386 | 0.00056386 | 0.0 | 0.09 Other | | 0.05411 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 52 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 : 1710767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1710767 -410.57501 -410.57501 44.791582 391.5247 -381.52795 124.37799 -410.57501 0 1710800 -410.57524 -410.57524 -9.4335748 -10.294746 -2.4181249 -15.587854 -410.57524 0 1710900 -410.57525 -410.57525 -3.9816574 0.073033504 -4.0517763 -7.9662295 -410.57525 0 1711000 -410.57526 -410.57526 -3.619509 -7.1162637 -1.1328668 -2.6093965 -410.57526 0 1711100 -410.57526 -410.57526 -2.0241499 -1.546824 -3.1004467 -1.4251789 -410.57526 0 1711200 -410.57527 -410.57527 -0.87799333 0.36825946 -1.4930497 -1.5091898 -410.57527 0 1711300 -410.57527 -410.57527 -0.49699476 -0.8806958 0.16632955 -0.77661804 -410.57527 0 1711400 -410.57527 -410.57527 0.00018676608 0.013427431 -0.011524602 -0.0013425308 -410.57527 0 1711500 -410.57527 -410.57527 0.00014813637 -0.0051866083 -0.0087435224 0.01437454 -410.57527 0 1711600 -410.57527 -410.57527 2.9955196e-06 6.9029202e-07 1.2035514e-06 7.0927155e-06 -410.57527 0 1711619 -410.57527 -410.57527 -1.0170557e-07 -1.491898e-07 -1.0897782e-07 -4.6949106e-08 -410.57527 0 Loop time of 0.824971 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 = -410.575008511 -410.575266674 -410.575266674 Force two-norm initial, final = 0.480524 1.66691e-10 Force max component initial, final = 0.334727 1.27515e-10 Final line search alpha, max atom move = 1 1.27515e-10 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71301 | 0.71301 | 0.71301 | 0.0 | 86.43 Neigh | 0.013918 | 0.013918 | 0.013918 | 0.0 | 1.69 Comm | 0.02365 | 0.02365 | 0.02365 | 0.0 | 2.87 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.00077605 | 0.00077605 | 0.00077605 | 0.0 | 0.09 Other | | 0.07346 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 1711619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1711619 -410.54408 -410.54408 115.76546 337.23592 -360.598 370.65846 -410.54408 0 1711700 -410.54489 -410.54489 3.6549775 -13.342055 22.354916 1.9520715 -410.54489 0 1711800 -410.54491 -410.54491 0.15964523 -0.12239156 0.2514685 0.34985875 -410.54491 0 1711900 -410.54491 -410.54491 0.031995581 0.0088057022 0.038053 0.049128041 -410.54491 0 1712000 -410.54491 -410.54491 0.0052960701 -0.02835564 0.13723462 -0.092990774 -410.54491 0 1712100 -410.54491 -410.54491 -3.0070668e-05 -0.00028297197 6.870595e-05 0.00012405401 -410.54491 0 1712155 -410.54491 -410.54491 -5.0223145e-07 0.00017503446 -0.00027021675 9.3675596e-05 -410.54491 0 Loop time of 0.499897 on 1 procs for 536 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.544075143 -410.544911549 -410.544911549 Force two-norm initial, final = 0.537378 2.9474e-07 Force max component initial, final = 0.316907 2.31137e-07 Final line search alpha, max atom move = 1 2.31137e-07 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4269 | 0.4269 | 0.4269 | 0.0 | 85.40 Neigh | 0.014948 | 0.014948 | 0.014948 | 0.0 | 2.99 Comm | 0.014463 | 0.014463 | 0.014463 | 0.0 | 2.89 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00045776 | 0.00045776 | 0.00045776 | 0.0 | 0.09 Other | | 0.04302 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4277 ave 4277 max 4277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 1712155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1712155 -410.48888 -410.48888 201.78275 263.03239 -311.47994 653.79579 -410.48888 0 1712200 -410.4908 -410.4908 -47.006179 -51.600996 -30.327395 -59.090146 -410.4908 0 1712300 -410.49091 -410.49091 5.0430323 1.9912147 9.3453308 3.7925515 -410.49091 0 1712400 -410.49091 -410.49091 0.56568625 1.2044872 1.4984822 -1.0059106 -410.49091 0 1712500 -410.49091 -410.49091 1.2872885 0.076751844 2.1270206 1.658093 -410.49091 0 1712600 -410.49091 -410.49091 -0.10710885 -0.072950785 -0.17121455 -0.077161222 -410.49091 0 1712700 -410.49091 -410.49091 -0.031395849 -0.022471106 -0.036343723 -0.035372719 -410.49091 0 1712800 -410.49091 -410.49091 -0.0087925581 -0.0086690496 -0.011984912 -0.0057237124 -410.49091 0 1712900 -410.49091 -410.49091 3.7783717e-05 0.0025507211 -0.0021535905 -0.00028377941 -410.49091 0 1713000 -410.49091 -410.49091 -1.1614262e-07 -5.6077733e-06 4.1821317e-06 1.0772138e-06 -410.49091 0 1713100 -410.49091 -410.49091 -2.4098997e-08 -3.2100206e-08 -6.9296355e-09 -3.326715e-08 -410.49091 0 1713200 -410.49091 -410.49091 -6.7917225e-09 -1.0779681e-08 -1.4099102e-08 4.5036156e-09 -410.49091 0 1713300 -410.49091 -410.49091 -1.0895615e-09 3.9801071e-10 2.6523906e-10 -3.9319344e-09 -410.49091 0 1713321 -410.49091 -410.49091 1.9274514e-09 -1.8745741e-09 4.7097549e-09 2.9471734e-09 -410.49091 0 Loop time of 1.09998 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 = -410.488883284 -410.490909503 -410.490909503 Force two-norm initial, final = 0.681684 5.17218e-12 Force max component initial, final = 0.559052 4.02898e-12 Final line search alpha, max atom move = 1 4.02898e-12 Iterations, force evaluations = 1166 2332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94201 | 0.94201 | 0.94201 | 0.0 | 85.64 Neigh | 0.029149 | 0.029149 | 0.029149 | 0.0 | 2.65 Comm | 0.031951 | 0.031951 | 0.031951 | 0.0 | 2.90 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.00103 | 0.00103 | 0.00103 | 0.0 | 0.09 Other | | 0.09565 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4276 ave 4276 max 4276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 1713321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1713321 -410.40996 -410.40996 235.90554 143.68823 -269.99146 834.01986 -410.40996 0 1713400 -410.4137 -410.4137 -25.083442 3.8312063 -26.537911 -52.543621 -410.4137 0 1713500 -410.41377 -410.41377 -0.93312688 0.089092439 3.7501847 -6.6386577 -410.41377 0 1713600 -410.41377 -410.41377 -1.0101349 -1.086091 -3.6515718 1.7072581 -410.41377 0 1713700 -410.41378 -410.41378 0.035854203 -0.17042839 0.11879191 0.15919908 -410.41378 0 1713800 -410.41378 -410.41378 0.029475733 0.036181614 0.024455851 0.027789733 -410.41378 0 1713842 -410.41378 -410.41378 0.033433493 0.032369145 0.033693442 0.034237891 -410.41378 0 Loop time of 0.516625 on 1 procs for 521 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.409960146 -410.413775233 -410.413775233 Force two-norm initial, final = 0.797788 5.66169e-05 Force max component initial, final = 0.713265 2.92736e-05 Final line search alpha, max atom move = 1 2.92736e-05 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42067 | 0.42067 | 0.42067 | 0.0 | 81.43 Neigh | 0.036516 | 0.036516 | 0.036516 | 0.0 | 7.07 Comm | 0.01614 | 0.01614 | 0.01614 | 0.0 | 3.12 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.02 Modify | 0.0004487 | 0.0004487 | 0.0004487 | 0.0 | 0.09 Other | | 0.04276 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4267 ave 4267 max 4267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 88 Dangerous builds = 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 : 1713842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1713842 -410.31416 -410.31416 310.82184 46.530826 -201.06039 1086.9951 -410.31416 0 1713900 -410.32016 -410.32016 -8.7013802 -21.835233 -5.279758 1.0108505 -410.32016 0 1714000 -410.3203 -410.3203 1.0421465 10.230192 -0.4167296 -6.6870229 -410.3203 0 1714100 -410.32031 -410.32031 0.73602108 0.80126895 0.5242133 0.88258099 -410.32031 0 1714200 -410.32031 -410.32031 3.3800396 0.38084788 4.8243308 4.9349403 -410.32031 0 1714300 -410.32031 -410.32031 -0.18197279 -0.056408302 0.080691883 -0.57020195 -410.32031 0 1714400 -410.32031 -410.32031 0.1476121 0.1956699 0.21227322 0.034893173 -410.32031 0 1714500 -410.32031 -410.32031 0.092350101 0.045670535 0.088299592 0.14308018 -410.32031 0 1714600 -410.32031 -410.32031 -0.0085092327 -0.015693639 -0.020761903 0.010927844 -410.32031 0 1714700 -410.32031 -410.32031 -1.1757315e-05 -0.00010024246 9.6252748e-05 -3.1282236e-05 -410.32031 0 1714749 -410.32031 -410.32031 7.9385545e-08 -4.8805837e-06 2.7437238e-07 4.844368e-06 -410.32031 0 Loop time of 0.873983 on 1 procs for 907 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 = -410.314156498 -410.320306966 -410.320306966 Force two-norm initial, final = 0.993079 7.6526e-09 Force max component initial, final = 0.929828 4.17695e-09 Final line search alpha, max atom move = 1 4.17695e-09 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73792 | 0.73792 | 0.73792 | 0.0 | 84.43 Neigh | 0.034805 | 0.034805 | 0.034805 | 0.0 | 3.98 Comm | 0.026 | 0.026 | 0.026 | 0.0 | 2.97 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.00084162 | 0.00084162 | 0.00084162 | 0.0 | 0.10 Other | | 0.07423 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4266 ave 4266 max 4266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 82 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1714749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714749 -410.21002 -410.21002 322.95503 -38.795032 -166.29767 1173.9578 -410.21002 0 1714800 -410.21638 -410.21638 -47.751602 11.453421 -73.432873 -81.275353 -410.21638 0 1714900 -410.21652 -410.21652 9.6226785 3.0768477 17.602077 8.1891109 -410.21652 0 1715000 -410.21652 -410.21652 0.27805392 0.14528375 -1.1452723 1.8341503 -410.21652 0 1715100 -410.21652 -410.21652 -0.14597375 -0.066207978 -0.27025701 -0.10145626 -410.21652 0 1715200 -410.21652 -410.21652 5.6303475e-05 -0.0011774102 0.00037562302 0.00097069758 -410.21652 0 1715300 -410.21652 -410.21652 3.760378e-05 0.0003000243 -6.0278319e-05 -0.00012693464 -410.21652 0 1715400 -410.21652 -410.21652 9.0572313e-05 0.00012492503 0.00010671041 4.0081506e-05 -410.21652 0 1715461 -410.21652 -410.21652 -7.8632275e-08 1.3990504e-06 1.5782302e-06 -3.2131774e-06 -410.21652 0 Loop time of 0.724526 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 = -410.210018724 -410.216518457 -410.216518457 Force two-norm initial, final = 1.06756 7.90026e-09 Force max component initial, final = 1.00453 2.74874e-09 Final line search alpha, max atom move = 1 2.74874e-09 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59562 | 0.59562 | 0.59562 | 0.0 | 82.21 Neigh | 0.044755 | 0.044755 | 0.044755 | 0.0 | 6.18 Comm | 0.022352 | 0.022352 | 0.022352 | 0.0 | 3.09 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00065398 | 0.00065398 | 0.00065398 | 0.0 | 0.09 Other | | 0.06103 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4265 ave 4265 max 4265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 98 Dangerous builds = 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 : 1715461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1715461 -410.10117 -410.10117 352.72709 -102.58905 -111.41076 1272.1811 -410.10117 0 1715500 -410.10818 -410.10818 -25.327557 10.484323 -60.793078 -25.673917 -410.10818 0 1715600 -410.10846 -410.10846 0.78805917 4.6926881 -2.1182231 -0.21028753 -410.10846 0 1715700 -410.10846 -410.10846 -0.11789393 0.57131228 -1.9247944 0.99980029 -410.10846 0 1715800 -410.10846 -410.10846 0.14305925 -0.035683089 0.2101095 0.25475135 -410.10846 0 1715900 -410.10846 -410.10846 -0.10059844 -0.035484314 -0.093334779 -0.17297624 -410.10846 0 1716000 -410.10846 -410.10846 0.00015766775 -0.00094944586 0.0021927258 -0.00077027665 -410.10846 0 1716100 -410.10846 -410.10846 9.1043421e-05 0.00016354327 -0.0005167213 0.0006263083 -410.10846 0 1716200 -410.10846 -410.10846 -3.6698519e-07 -1.1924601e-06 8.9968873e-07 -8.0818423e-07 -410.10846 0 1716235 -410.10846 -410.10846 1.4350873e-07 1.078219e-06 -9.8769148e-07 3.3999863e-07 -410.10846 0 Loop time of 0.767042 on 1 procs for 774 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 = -410.101174155 -410.108464846 -410.108464846 Force two-norm initial, final = 1.15101 1.28784e-09 Force max component initial, final = 1.08888 9.23342e-10 Final line search alpha, max atom move = 1 9.23342e-10 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63106 | 0.63106 | 0.63106 | 0.0 | 82.27 Neigh | 0.047194 | 0.047194 | 0.047194 | 0.0 | 6.15 Comm | 0.023749 | 0.023749 | 0.023749 | 0.0 | 3.10 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00070333 | 0.00070333 | 0.00070333 | 0.0 | 0.09 Other | | 0.06417 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 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 : 1716235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1716235 -409.99613 -409.99613 440.06725 -10.81222 -5.4427406 1336.4567 -409.99613 0 1716300 -410.0038 -410.0038 -1.226268 5.1747613 -2.0960823 -6.7574831 -410.0038 0 1716400 -410.00393 -410.00393 -2.5228691 -1.3534849 -4.3874439 -1.8276784 -410.00393 0 1716500 -410.00393 -410.00393 1.4362482 1.5302807 0.65234676 2.1261173 -410.00393 0 1716600 -410.00393 -410.00393 -0.022993314 -0.038140823 -0.023149051 -0.0076900687 -410.00393 0 1716700 -410.00393 -410.00393 0.0018265905 -0.034083487 -0.022728825 0.062292083 -410.00393 0 1716800 -410.00393 -410.00393 0.00014425128 0.00013698318 0.00015889349 0.00013687718 -410.00393 0 1716900 -410.00393 -410.00393 -8.0517301e-08 -8.7223377e-08 -7.722159e-08 -7.7106936e-08 -410.00393 0 1717000 -410.00393 -410.00393 8.1170486e-10 3.2614984e-09 3.0736044e-09 -3.8999881e-09 -410.00393 0 1717021 -410.00393 -410.00393 -2.0955454e-09 -2.5682363e-09 -2.1314569e-09 -1.586943e-09 -410.00393 0 Loop time of 0.780601 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 = -409.996134523 -410.003929331 -410.003929331 Force two-norm initial, final = 1.20007 3.82783e-12 Force max component initial, final = 1.14424 2.20006e-12 Final line search alpha, max atom move = 1 2.20006e-12 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64455 | 0.64455 | 0.64455 | 0.0 | 82.57 Neigh | 0.045504 | 0.045504 | 0.045504 | 0.0 | 5.83 Comm | 0.023685 | 0.023685 | 0.023685 | 0.0 | 3.03 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.0007534 | 0.0007534 | 0.0007534 | 0.0 | 0.10 Other | | 0.06595 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 100 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1717021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1717021 -409.89983 -409.89983 332.6587 -181.65796 -49.073775 1228.7078 -409.89983 0 1717100 -409.90623 -409.90623 -36.592977 -4.1077944 -59.113226 -46.557911 -409.90623 0 1717200 -409.90628 -409.90628 1.4093536 1.1677158 1.8528507 1.2074944 -409.90628 0 1717300 -409.90628 -409.90628 -0.35564153 -0.29078833 1.3540794 -2.1302157 -409.90628 0 1717400 -409.90628 -409.90628 0.05437143 0.31277511 0.0046768812 -0.1543377 -409.90628 0 1717500 -409.90628 -409.90628 0.010598673 0.022491428 0.12097998 -0.11167539 -409.90628 0 1717600 -409.90628 -409.90628 0.23004377 -0.0086090767 0.28378859 0.41495179 -409.90628 0 1717700 -409.90628 -409.90628 -0.0096751563 -0.015228481 0.055069324 -0.068866312 -409.90628 0 1717800 -409.90628 -409.90628 0.00099083624 0.005681059 -0.00026913054 -0.0024394198 -409.90628 0 1717900 -409.90628 -409.90628 -0.00057187344 -0.00090427847 -0.00086315575 5.1813887e-05 -409.90628 0 1718000 -409.90628 -409.90628 2.1035027e-06 3.5016433e-06 2.7444789e-06 6.4386013e-08 -409.90628 0 1718100 -409.90628 -409.90628 -8.420701e-08 -9.2501719e-08 -7.5238465e-08 -8.4880846e-08 -409.90628 0 1718200 -409.90628 -409.90628 -3.668145e-10 -1.0902915e-09 -1.3937918e-10 1.2922715e-10 -409.90628 0 1718221 -409.90628 -409.90628 -1.6863411e-09 4.9398935e-10 -6.4566866e-10 -4.9073438e-09 -409.90628 0 Loop time of 1.17008 on 1 procs for 1200 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.899830305 -409.906277222 -409.906277222 Force two-norm initial, final = 1.11378 4.60951e-12 Force max component initial, final = 1.05239 4.20234e-12 Final line search alpha, max atom move = 1 4.20234e-12 Iterations, force evaluations = 1200 2400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99441 | 0.99441 | 0.99441 | 0.0 | 84.99 Neigh | 0.038471 | 0.038471 | 0.038471 | 0.0 | 3.29 Comm | 0.034356 | 0.034356 | 0.034356 | 0.0 | 2.94 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.02 Modify | 0.0010705 | 0.0010705 | 0.0010705 | 0.0 | 0.09 Other | | 0.1016 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4279 ave 4279 max 4279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 83 Dangerous builds = 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 : 1718221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1718221 -409.81169 -409.81169 308.63123 -186.10442 -26.586011 1138.5841 -409.81169 0 1718300 -409.81706 -409.81706 -5.6314328 3.1548544 14.170059 -34.219212 -409.81706 0 1718400 -409.81713 -409.81713 -0.31852498 -0.28962728 -0.44334127 -0.22260637 -409.81713 0 1718500 -409.81713 -409.81713 -0.10475131 0.25559008 -0.24453795 -0.32530606 -409.81713 0 1718600 -409.81713 -409.81713 8.8831946e-05 -0.0025817636 0.0042776299 -0.0014293704 -409.81713 0 1718700 -409.81713 -409.81713 5.3675158e-07 3.6629999e-07 1.7094193e-05 -1.5850238e-05 -409.81713 0 1718800 -409.81713 -409.81713 -6.1823625e-08 4.5493127e-08 -9.6827191e-08 -1.3413681e-07 -409.81713 0 1718900 -409.81713 -409.81713 1.1507692e-09 4.1493186e-10 -5.4490725e-11 3.0918664e-09 -409.81713 0 1718915 -409.81713 -409.81713 3.2340282e-09 7.9328424e-11 4.4542793e-09 5.168477e-09 -409.81713 0 Loop time of 0.685994 on 1 procs for 694 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.811687602 -409.817129286 -409.817129286 Force two-norm initial, final = 1.03297 6.19579e-12 Force max component initial, final = 0.975511 4.42751e-12 Final line search alpha, max atom move = 1 4.42751e-12 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57498 | 0.57498 | 0.57498 | 0.0 | 83.82 Neigh | 0.031805 | 0.031805 | 0.031805 | 0.0 | 4.64 Comm | 0.020471 | 0.020471 | 0.020471 | 0.0 | 2.98 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00063276 | 0.00063276 | 0.00063276 | 0.0 | 0.09 Other | | 0.05799 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4280 ave 4280 max 4280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1718915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1718915 -409.73428 -409.73428 276.36077 -173.13509 -10.692109 1012.9095 -409.73428 0 1719000 -409.73853 -409.73853 -21.714022 -19.871493 -19.281071 -25.989504 -409.73853 0 1719100 -409.73857 -409.73857 3.0388592 3.9290763 4.069073 1.1184283 -409.73857 0 1719200 -409.73857 -409.73857 0.093318511 0.17388813 0.22704771 -0.12098031 -409.73857 0 1719300 -409.73857 -409.73857 0.018319004 0.00071610799 0.023306302 0.030934603 -409.73857 0 1719400 -409.73857 -409.73857 0.0084516827 0.0073903725 0.0094890006 0.008475675 -409.73857 0 1719500 -409.73857 -409.73857 8.3031574e-05 8.5909704e-05 0.00010597159 5.7213433e-05 -409.73857 0 1719600 -409.73857 -409.73857 2.9816791e-06 1.2375533e-05 8.3840949e-06 -1.1814591e-05 -409.73857 0 1719628 -409.73857 -409.73857 -8.4305472e-07 -8.6959338e-07 -8.6441486e-07 -7.9515591e-07 -409.73857 0 Loop time of 0.729417 on 1 procs for 713 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.734276655 -409.738570538 -409.738570538 Force two-norm initial, final = 0.919243 1.43036e-09 Force max component initial, final = 0.868099 7.45603e-10 Final line search alpha, max atom move = 1 7.45603e-10 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60919 | 0.60919 | 0.60919 | 0.0 | 83.52 Neigh | 0.033098 | 0.033098 | 0.033098 | 0.0 | 4.54 Comm | 0.022156 | 0.022156 | 0.022156 | 0.0 | 3.04 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 0.10 Other | | 0.06413 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 71 Dangerous builds = 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 : 1719628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1719628 -409.66872 -409.66872 233.75337 -154.55198 -2.9694111 858.78151 -409.66872 0 1719700 -409.67178 -409.67178 9.1174928 8.51744 10.229695 8.605343 -409.67178 0 1719800 -409.67182 -409.67182 2.7291252 2.2081845 4.725131 1.2540602 -409.67182 0 1719900 -409.67182 -409.67182 0.04611743 0.13148557 -0.20438742 0.21125415 -409.67182 0 1720000 -409.67182 -409.67182 0.0026005849 0.023277413 0.023486731 -0.03896239 -409.67182 0 1720014 -409.67182 -409.67182 0.025443736 0.013078547 -0.003884611 0.067137273 -409.67182 0 Loop time of 0.383347 on 1 procs for 386 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.668717909 -409.671824293 -409.671824293 Force two-norm initial, final = 0.779982 5.90151e-05 Force max component initial, final = 0.736214 5.75498e-05 Final line search alpha, max atom move = 1 5.75498e-05 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31303 | 0.31303 | 0.31303 | 0.0 | 81.66 Neigh | 0.026515 | 0.026515 | 0.026515 | 0.0 | 6.92 Comm | 0.011881 | 0.011881 | 0.011881 | 0.0 | 3.10 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00033331 | 0.00033331 | 0.00033331 | 0.0 | 0.09 Other | | 0.0315 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4275 ave 4275 max 4275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 62 Dangerous builds = 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 : 1720014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1720014 -409.61554 -409.61554 187.34362 -129.67017 1.2712058 690.42981 -409.61554 0 1720100 -409.61754 -409.61754 4.5241827 -8.9965014 19.994301 2.5747481 -409.61754 0 1720200 -409.61755 -409.61755 -0.76619276 -1.2333541 -1.971245 0.90602078 -409.61755 0 1720300 -409.61755 -409.61755 -2.3702249 -2.4838933 -1.7055241 -2.9212573 -409.61755 0 1720400 -409.61755 -409.61755 0.28872833 0.42275641 0.12337097 0.32005762 -409.61755 0 1720500 -409.61755 -409.61755 -0.0028122583 -0.051682861 0.041424318 0.0018217677 -409.61755 0 1720600 -409.61755 -409.61755 0.0021046788 0.0080779363 0.00034911394 -0.0021130137 -409.61755 0 1720700 -409.61755 -409.61755 -0.0013522325 -0.0024372691 -0.0035549992 0.0019355707 -409.61755 0 1720800 -409.61755 -409.61755 1.8748965e-06 5.4429909e-06 -1.7920236e-06 1.9737223e-06 -409.61755 0 1720900 -409.61755 -409.61755 -2.2801423e-09 -5.7643995e-12 -3.685211e-09 -3.1494515e-09 -409.61755 0 1721000 -409.61755 -409.61755 -3.4555317e-09 -1.5602207e-09 -6.1718556e-09 -2.6345187e-09 -409.61755 0 1721007 -409.61755 -409.61755 -3.9592802e-09 -1.3307875e-09 -4.8941613e-09 -5.6528918e-09 -409.61755 0 Loop time of 0.969691 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 = -409.615535159 -409.617549104 -409.617549104 Force two-norm initial, final = 0.627631 6.724e-12 Force max component initial, final = 0.592039 4.84697e-12 Final line search alpha, max atom move = 1 4.84697e-12 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82579 | 0.82579 | 0.82579 | 0.0 | 85.16 Neigh | 0.03043 | 0.03043 | 0.03043 | 0.0 | 3.14 Comm | 0.028194 | 0.028194 | 0.028194 | 0.0 | 2.91 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00092649 | 0.00092649 | 0.00092649 | 0.0 | 0.10 Other | | 0.08417 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4284 ave 4284 max 4284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1721007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1721007 -409.57488 -409.57488 145.19729 -93.862764 4.5072798 524.94737 -409.57488 0 1721100 -409.57604 -409.57604 -7.2843943 -11.154411 -7.2845347 -3.4142372 -409.57604 0 1721200 -409.57604 -409.57604 -1.5900875 -4.2813658 -0.70884673 0.21994999 -409.57604 0 1721300 -409.57605 -409.57605 0.016091799 -0.075824792 0.6236391 -0.49953891 -409.57605 0 1721400 -409.57605 -409.57605 0.073772535 0.11466216 0.12614848 -0.019493041 -409.57605 0 1721500 -409.57605 -409.57605 -0.00011177829 0.00044176188 -0.0004316813 -0.00034541544 -409.57605 0 1721600 -409.57605 -409.57605 6.4114632e-05 7.944933e-05 0.00021805355 -0.00010515899 -409.57605 0 1721700 -409.57605 -409.57605 4.92494e-06 5.9145256e-06 3.3339676e-06 5.5263269e-06 -409.57605 0 1721800 -409.57605 -409.57605 -2.2448107e-09 -2.7456323e-09 -4.9130244e-09 9.2422472e-10 -409.57605 0 1721807 -409.57605 -409.57605 -3.500569e-08 -4.9266662e-08 -3.8523291e-08 -1.7227119e-08 -409.57605 0 Loop time of 0.791239 on 1 procs for 800 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 = -409.574875161 -409.576045536 -409.576045536 Force two-norm initial, final = 0.476433 5.59124e-11 Force max component initial, final = 0.450232 4.22644e-11 Final line search alpha, max atom move = 1 4.22644e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67702 | 0.67702 | 0.67702 | 0.0 | 85.56 Neigh | 0.019656 | 0.019656 | 0.019656 | 0.0 | 2.48 Comm | 0.022937 | 0.022937 | 0.022937 | 0.0 | 2.90 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00077677 | 0.00077677 | 0.00077677 | 0.0 | 0.10 Other | | 0.0707 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4285 ave 4285 max 4285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 42 Dangerous builds = 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 : 1721807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1721807 -409.54746 -409.54746 175.21545 -18.666458 138.50276 405.81004 -409.54746 0 1721900 -409.54818 -409.54818 1.0553461 0.6345822 2.2862779 0.24517807 -409.54818 0 1722000 -409.54819 -409.54819 -1.6808148 -0.97337899 -2.1921537 -1.8769117 -409.54819 0 1722100 -409.54819 -409.54819 -0.50204281 -0.72427023 -0.31455458 -0.46730363 -409.54819 0 1722200 -409.54819 -409.54819 0.19196019 -0.20030686 0.65868116 0.11750628 -409.54819 0 1722253 -409.54819 -409.54819 -0.028999754 -0.02921378 -0.0095538969 -0.048231586 -409.54819 0 Loop time of 0.430105 on 1 procs for 446 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.547462115 -409.548189701 -409.548189701 Force two-norm initial, final = 0.382241 6.7128e-05 Force max component initial, final = 0.348108 4.13753e-05 Final line search alpha, max atom move = 1 4.13753e-05 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.355 | 0.355 | 0.355 | 0.0 | 82.54 Neigh | 0.025776 | 0.025776 | 0.025776 | 0.0 | 5.99 Comm | 0.013086 | 0.013086 | 0.013086 | 0.0 | 3.04 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00038743 | 0.00038743 | 0.00038743 | 0.0 | 0.09 Other | | 0.03577 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4286 ave 4286 max 4286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 62 Dangerous builds = 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 : 1722253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1722253 -409.53471 -409.53471 100.18404 80.74021 9.6079026 210.20401 -409.53471 0 1722300 -409.53491 -409.53491 -6.5640269 -3.1928016 -17.70776 1.2084806 -409.53491 0 1722400 -409.53492 -409.53492 -0.017108524 -0.44941586 -1.2326788 1.6307691 -409.53492 0 1722500 -409.53492 -409.53492 -0.024871056 -0.1076812 -0.020378174 0.053446206 -409.53492 0 1722600 -409.53492 -409.53492 0.023074292 0.028723257 0.0019887719 0.038510848 -409.53492 0 1722700 -409.53492 -409.53492 6.2055218e-06 -3.1714138e-05 -6.9345129e-05 0.00011967583 -409.53492 0 1722800 -409.53492 -409.53492 -1.700446e-07 -7.6052194e-08 -1.7096766e-07 -2.6311396e-07 -409.53492 0 1722883 -409.53492 -409.53492 -4.6035526e-09 -1.3110892e-08 -7.4827841e-10 4.8512893e-11 -409.53492 0 Loop time of 0.56914 on 1 procs for 630 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.534714577 -409.534918934 -409.534918934 Force two-norm initial, final = 0.200939 1.15025e-11 Force max component initial, final = 0.180348 1.12493e-11 Final line search alpha, max atom move = 1 1.12493e-11 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49118 | 0.49118 | 0.49118 | 0.0 | 86.30 Neigh | 0.011598 | 0.011598 | 0.011598 | 0.0 | 2.04 Comm | 0.016293 | 0.016293 | 0.016293 | 0.0 | 2.86 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.02 Modify | 0.00054932 | 0.00054932 | 0.00054932 | 0.0 | 0.10 Other | | 0.04942 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4294 ave 4294 max 4294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1722883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1722883 -409.53485 -409.53485 0.054526955 1.5062348 -2.3094037 0.96674969 -409.53485 0 1722900 -409.53486 -409.53486 -8.1013849 1.9868858 -12.109242 -14.181799 -409.53486 0 1723000 -409.53486 -409.53486 -0.49670031 -0.047133 -0.10489254 -1.3380754 -409.53486 0 1723100 -409.53486 -409.53486 -0.1594939 -0.27378309 -0.073322435 -0.13137617 -409.53486 0 1723200 -409.53486 -409.53486 -0.034062015 -0.019591254 -0.052527156 -0.030067633 -409.53486 0 1723233 -409.53486 -409.53486 0.041908768 0.052858091 0.020084276 0.052783936 -409.53486 0 Loop time of 0.318052 on 1 procs for 350 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.534854449 -409.534863885 -409.534863885 Force two-norm initial, final = 0.0119567 6.80923e-05 Force max component initial, final = 0.00419641 4.53548e-05 Final line search alpha, max atom move = 1 4.53548e-05 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27734 | 0.27734 | 0.27734 | 0.0 | 87.20 Neigh | 0.0035832 | 0.0035832 | 0.0035832 | 0.0 | 1.13 Comm | 0.0090125 | 0.0090125 | 0.0090125 | 0.0 | 2.83 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.02 Modify | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.09 Other | | 0.02777 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4285 ave 4285 max 4285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1723233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1723233 -409.5478 -409.5478 -93.816974 -75.897094 -4.4584648 -201.09536 -409.5478 0 1723300 -409.54799 -409.54799 -1.5502103 -4.6631237 -0.24483566 0.25732844 -409.54799 0 1723400 -409.54799 -409.54799 0.40621319 0.72634164 -0.82460351 1.3169014 -409.54799 0 1723500 -409.54799 -409.54799 0.049141881 0.098983919 -0.00040340275 0.048845126 -409.54799 0 1723600 -409.54799 -409.54799 0.030191424 0.028931945 0.034782537 0.026859789 -409.54799 0 1723615 -409.54799 -409.54799 -0.0002806649 6.1536752e-05 -0.0010037203 0.00010018881 -409.54799 0 Loop time of 0.36568 on 1 procs for 382 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.547798744 -409.547992377 -409.547992377 Force two-norm initial, final = 0.191666 6.67243e-06 Force max component initial, final = 0.17255 1.27033e-06 Final line search alpha, max atom move = 1 1.27033e-06 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31165 | 0.31165 | 0.31165 | 0.0 | 85.22 Neigh | 0.010738 | 0.010738 | 0.010738 | 0.0 | 2.94 Comm | 0.010796 | 0.010796 | 0.010796 | 0.0 | 2.95 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.02 Modify | 0.0003593 | 0.0003593 | 0.0003593 | 0.0 | 0.10 Other | | 0.03205 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4284 ave 4284 max 4284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 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 : 1723615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1723615 -409.57496 -409.57496 -175.8598 18.4154 -150.46632 -395.52847 -409.57496 0 1723700 -409.57568 -409.57568 -2.411967 -6.1234716 -1.1266432 0.014213754 -409.57568 0 1723800 -409.57568 -409.57568 -0.86860446 -0.65244064 -1.1464203 -0.8069524 -409.57568 0 1723900 -409.57568 -409.57568 -0.68340468 -0.93980031 -0.59753374 -0.51288 -409.57568 0 1724000 -409.57568 -409.57568 0.0046843239 0.024192269 -0.0024298831 -0.0077094144 -409.57568 0 1724100 -409.57568 -409.57568 -0.005127489 -0.0066342688 -0.0024768857 -0.0062713125 -409.57568 0 1724180 -409.57568 -409.57568 -0.00037153924 -3.0685026e-05 -0.00061558064 -0.00046835205 -409.57568 0 Loop time of 0.556527 on 1 procs for 565 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.574964915 -409.575682345 -409.575682345 Force two-norm initial, final = 0.376888 7.5309e-07 Force max component initial, final = 0.33935 5.28104e-07 Final line search alpha, max atom move = 1 5.28104e-07 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47197 | 0.47197 | 0.47197 | 0.0 | 84.81 Neigh | 0.017387 | 0.017387 | 0.017387 | 0.0 | 3.12 Comm | 0.016616 | 0.016616 | 0.016616 | 0.0 | 2.99 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.02 Modify | 0.00051975 | 0.00051975 | 0.00051975 | 0.0 | 0.09 Other | | 0.04994 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4283 ave 4283 max 4283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 42 Dangerous builds = 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 : 1724180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1724180 -409.61587 -409.61587 -137.48476 93.585341 -7.1977292 -498.84188 -409.61587 0 1724200 -409.61686 -409.61686 -68.979938 22.481481 -143.22284 -86.198456 -409.61686 0 1724300 -409.61699 -409.61699 1.9535747 3.0280156 0.9667548 1.8659537 -409.61699 0 1724400 -409.61699 -409.61699 0.13076393 0.325609 0.25698039 -0.19029762 -409.61699 0 1724500 -409.61699 -409.61699 -0.16582171 0.18969763 -0.18276747 -0.50439529 -409.61699 0 1724600 -409.61699 -409.61699 -0.0015072256 -0.0047192284 0.0034794316 -0.0032818799 -409.61699 0 1724700 -409.61699 -409.61699 -0.007905506 -0.011776853 -0.0049039013 -0.0070357636 -409.61699 0 1724800 -409.61699 -409.61699 -0.0017835858 -0.0053609192 -0.0014621809 0.0014723428 -409.61699 0 1724882 -409.61699 -409.61699 -0.00014415835 -0.00014152479 -0.0001250996 -0.00016585064 -409.61699 0 Loop time of 0.698972 on 1 procs for 702 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 = -409.615871726 -409.616992056 -409.616992056 Force two-norm initial, final = 0.453317 6.56325e-07 Force max component initial, final = 0.427912 1.80973e-07 Final line search alpha, max atom move = 1 1.80973e-07 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58935 | 0.58935 | 0.58935 | 0.0 | 84.32 Neigh | 0.024515 | 0.024515 | 0.024515 | 0.0 | 3.51 Comm | 0.021097 | 0.021097 | 0.021097 | 0.0 | 3.02 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.02 Modify | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 0.10 Other | | 0.06319 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4289 ave 4289 max 4289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 52 Dangerous builds = 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 : 1724882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1724882 -409.66905 -409.66905 -181.63257 119.27493 -10.062681 -654.10997 -409.66905 0 1724900 -409.67075 -409.67075 -20.299065 -17.990012 -11.846036 -31.061148 -409.67075 0 1725000 -409.67099 -409.67099 18.377052 19.911586 20.649582 14.569988 -409.67099 0 1725100 -409.671 -409.671 -0.24481579 0.040697966 -1.2811374 0.50599203 -409.671 0 1725200 -409.671 -409.671 -0.22486445 0.60935533 -0.2952308 -0.98871788 -409.671 0 1725300 -409.671 -409.671 -0.0062487407 -0.0039565164 0.04779137 -0.062581076 -409.671 0 1725400 -409.671 -409.671 0.00022095872 0.00014861435 -9.0085613e-05 0.00060434744 -409.671 0 1725500 -409.671 -409.671 -8.1529725e-07 -6.5048117e-07 -2.4462993e-07 -1.5507806e-06 -409.671 0 1725600 -409.671 -409.671 -1.617587e-08 -6.0456202e-09 -1.3642125e-08 -2.8839864e-08 -409.671 0 1725654 -409.671 -409.671 -1.4588666e-09 -7.3398677e-10 -2.2039853e-09 -1.4386277e-09 -409.671 0 Loop time of 0.743688 on 1 procs for 772 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.669050473 -409.670996568 -409.670996568 Force two-norm initial, final = 0.594012 2.67919e-12 Force max component initial, final = 0.561013 1.88997e-12 Final line search alpha, max atom move = 1 1.88997e-12 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62841 | 0.62841 | 0.62841 | 0.0 | 84.50 Neigh | 0.027355 | 0.027355 | 0.027355 | 0.0 | 3.68 Comm | 0.022209 | 0.022209 | 0.022209 | 0.0 | 2.99 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.02 Modify | 0.00070596 | 0.00070596 | 0.00070596 | 0.0 | 0.09 Other | | 0.06485 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4280 ave 4280 max 4280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1725654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1725654 -409.73443 -409.73443 -219.70853 141.10952 -5.0747726 -795.16033 -409.73443 0 1725700 -409.73728 -409.73728 -3.9065943 -6.0380852 -9.0316488 3.3499513 -409.73728 0 1725800 -409.73738 -409.73738 0.037772334 0.34823537 -0.049330463 -0.1855879 -409.73738 0 1725900 -409.73738 -409.73738 0.55848424 0.14697245 1.4727116 0.05576866 -409.73738 0 1726000 -409.73738 -409.73738 0.12594773 0.092047916 0.16997398 0.11582128 -409.73738 0 1726100 -409.73738 -409.73738 -0.0068243486 -0.025563708 -0.025293275 0.030383937 -409.73738 0 1726200 -409.73738 -409.73738 -2.7430265e-06 -5.8229516e-06 3.0275728e-07 -2.7088851e-06 -409.73738 0 1726248 -409.73738 -409.73738 3.7053651e-06 8.0944419e-06 -8.6105729e-07 3.8827105e-06 -409.73738 0 Loop time of 0.575672 on 1 procs for 594 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.73443148 -409.737379525 -409.737379525 Force two-norm initial, final = 0.721699 1.14026e-08 Force max component initial, final = 0.681847 6.93829e-09 Final line search alpha, max atom move = 1 6.93829e-09 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48087 | 0.48087 | 0.48087 | 0.0 | 83.53 Neigh | 0.02734 | 0.02734 | 0.02734 | 0.0 | 4.75 Comm | 0.017349 | 0.017349 | 0.017349 | 0.0 | 3.01 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 0.09 Other | | 0.04949 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4279 ave 4279 max 4279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 61 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1726248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1726248 -409.8115 -409.8115 -249.37997 160.7765 6.455596 -915.37202 -409.8115 0 1726300 -409.81536 -409.81536 -29.41039 -70.106286 30.045097 -48.169982 -409.81536 0 1726400 -409.81546 -409.81546 -4.2678821 0.71029554 -8.1350328 -5.378909 -409.81546 0 1726500 -409.81546 -409.81546 -0.1012233 3.9458678 -4.6519147 0.40237693 -409.81546 0 1726600 -409.81546 -409.81546 0.064250927 0.11499094 0.048940809 0.028821032 -409.81546 0 1726700 -409.81546 -409.81546 -0.0090741337 -0.012624351 -0.0077417429 -0.006856307 -409.81546 0 1726800 -409.81546 -409.81546 7.9894417e-06 3.2004363e-05 -4.6650557e-06 -3.3709825e-06 -409.81546 0 1726900 -409.81546 -409.81546 -5.7197609e-09 2.066502e-08 -1.1725429e-07 7.9429986e-08 -409.81546 0 1727000 -409.81546 -409.81546 -4.4491536e-09 -5.8973549e-09 -1.1488694e-08 4.0385882e-09 -409.81546 0 1727100 -409.81546 -409.81546 7.7763815e-09 8.9929042e-09 8.3073977e-09 6.0288426e-09 -409.81546 0 1727165 -409.81546 -409.81546 1.2659148e-09 -8.4350983e-10 -1.1588587e-09 5.800113e-09 -409.81546 0 Loop time of 0.860856 on 1 procs for 917 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.811495053 -409.815459673 -409.815459673 Force two-norm initial, final = 0.830904 5.42853e-12 Force max component initial, final = 0.784731 4.97295e-12 Final line search alpha, max atom move = 1 4.97295e-12 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73082 | 0.73082 | 0.73082 | 0.0 | 84.89 Neigh | 0.028586 | 0.028586 | 0.028586 | 0.0 | 3.32 Comm | 0.0256 | 0.0256 | 0.0256 | 0.0 | 2.97 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.0008142 | 0.0008142 | 0.0008142 | 0.0 | 0.09 Other | | 0.07489 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1727165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1727165 -409.89991 -409.89991 -316.77191 142.95109 21.205884 -1114.4727 -409.89991 0 1727200 -409.90501 -409.90501 -7.2573021 -30.479548 20.830599 -12.122957 -409.90501 0 1727300 -409.90546 -409.90546 -4.3256593 -13.578545 1.3171019 -0.71553442 -409.90546 0 1727400 -409.90546 -409.90546 1.0683872 -0.88597159 1.0783377 3.0127955 -409.90546 0 1727500 -409.90546 -409.90546 0.38181745 0.66211976 0.52012268 -0.036790097 -409.90546 0 1727600 -409.90546 -409.90546 0.87277156 1.0696809 0.76213613 0.78649767 -409.90546 0 1727674 -409.90546 -409.90546 -0.012719737 0.026571114 -0.013315713 -0.051414612 -409.90546 0 Loop time of 0.499802 on 1 procs for 509 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.899907322 -409.905463478 -409.905463478 Force two-norm initial, final = 1.00095 6.69886e-05 Force max component initial, final = 0.955141 4.40716e-05 Final line search alpha, max atom move = 1 4.40716e-05 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40829 | 0.40829 | 0.40829 | 0.0 | 81.69 Neigh | 0.032977 | 0.032977 | 0.032977 | 0.0 | 6.60 Comm | 0.015604 | 0.015604 | 0.015604 | 0.0 | 3.12 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.00046015 | 0.00046015 | 0.00046015 | 0.0 | 0.09 Other | | 0.04239 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4285 ave 4285 max 4285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1727674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1727674 -409.99928 -409.99928 -332.9599 144.64215 42.519768 -1186.0416 -409.99928 0 1727700 -410.0052 -410.0052 -23.967291 -36.543348 -42.527874 7.1693466 -410.0052 0 1727800 -410.00574 -410.00574 -4.7896706 0.86249272 -9.4279496 -5.8035549 -410.00574 0 1727900 -410.00575 -410.00575 7.5983424 5.4237683 2.4834686 14.88779 -410.00575 0 1728000 -410.00576 -410.00576 0.01777343 -0.41190275 0.32122757 0.14399548 -410.00576 0 1728100 -410.00576 -410.00576 0.011103725 0.012305202 -0.01333675 0.034342724 -410.00576 0 1728200 -410.00576 -410.00576 0.0020577774 0.0053878453 -0.00025766829 0.0010431553 -410.00576 0 1728300 -410.00576 -410.00576 5.6459788e-05 0.00012667917 1.2927236e-05 2.9772956e-05 -410.00576 0 1728359 -410.00576 -410.00576 -1.2408293e-05 -5.5440398e-05 4.3244449e-05 -2.502893e-05 -410.00576 0 Loop time of 0.675844 on 1 procs for 685 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.999279899 -410.005755211 -410.005755211 Force two-norm initial, final = 1.06642 6.71997e-08 Force max component initial, final = 1.01612 4.74709e-08 Final line search alpha, max atom move = 1 4.74709e-08 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56038 | 0.56038 | 0.56038 | 0.0 | 82.92 Neigh | 0.035145 | 0.035145 | 0.035145 | 0.0 | 5.20 Comm | 0.020892 | 0.020892 | 0.020892 | 0.0 | 3.09 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00065351 | 0.00065351 | 0.00065351 | 0.0 | 0.10 Other | | 0.05865 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1728359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1728359 -410.10608 -410.10608 -379.27492 46.331807 22.28029 -1206.4369 -410.10608 0 1728400 -410.11302 -410.11302 -125.92755 -155.35743 -183.89432 -38.530901 -410.11302 0 1728500 -410.11336 -410.11336 -78.160002 -115.52722 -38.444434 -80.508351 -410.11336 0 1728600 -410.11339 -410.11339 2.3457202 4.6996194 -1.2954071 3.6329482 -410.11339 0 1728700 -410.11339 -410.11339 0.101624 0.050833664 0.15871846 0.095319863 -410.11339 0 1728800 -410.11339 -410.11339 0.04956272 0.085130207 -0.0025050517 0.066063006 -410.11339 0 1728900 -410.11339 -410.11339 0.0064240271 -0.0070987792 0.033601951 -0.0072310902 -410.11339 0 1729000 -410.11339 -410.11339 0.0058402725 0.0047560808 0.0019522922 0.010812445 -410.11339 0 1729100 -410.11339 -410.11339 8.2833354e-07 1.4002199e-05 -1.2155685e-05 6.3848679e-07 -410.11339 0 1729200 -410.11339 -410.11339 8.2910215e-08 1.2955736e-07 2.4249242e-08 9.4924041e-08 -410.11339 0 1729300 -410.11339 -410.11339 -2.8437829e-09 -1.0309346e-09 -2.0120016e-09 -5.4884125e-09 -410.11339 0 1729343 -410.11339 -410.11339 -3.0025674e-09 -7.4049019e-09 -3.4868038e-09 1.8840036e-09 -410.11339 0 Loop time of 0.951449 on 1 procs for 984 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 = -410.106076185 -410.113385921 -410.113385921 Force two-norm initial, final = 1.08201 7.36752e-12 Force max component initial, final = 1.03324 6.33826e-12 Final line search alpha, max atom move = 1 6.33826e-12 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79642 | 0.79642 | 0.79642 | 0.0 | 83.71 Neigh | 0.043101 | 0.043101 | 0.043101 | 0.0 | 4.53 Comm | 0.028694 | 0.028694 | 0.028694 | 0.0 | 3.02 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.0009079 | 0.0009079 | 0.0009079 | 0.0 | 0.10 Other | | 0.08215 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 98 Dangerous builds = 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 : 1729343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1729343 -410.2181 -410.2181 -287.9657 122.60697 98.773573 -1085.2776 -410.2181 0 1729400 -410.22471 -410.22471 -8.6345251 1.7054367 -17.860221 -9.7487911 -410.22471 0 1729500 -410.22488 -410.22488 -10.073368 -3.6345025 -23.531479 -3.0541235 -410.22488 0 1729600 -410.22488 -410.22488 -0.48304768 -0.1241002 -0.83108142 -0.49396143 -410.22488 0 1729700 -410.22488 -410.22488 0.0029482097 0.0081789711 0.0051021122 -0.0044364541 -410.22488 0 1729800 -410.22488 -410.22488 -0.00029697307 -0.00025603474 -0.00031310119 -0.00032178329 -410.22488 0 1729900 -410.22488 -410.22488 1.8577957e-07 1.6460344e-07 1.3681064e-07 2.5592464e-07 -410.22488 0 1729939 -410.22488 -410.22488 -1.9034039e-08 -2.3160415e-08 -1.7634874e-08 -1.6306829e-08 -410.22488 0 Loop time of 0.58624 on 1 procs for 596 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.218102663 -410.224878484 -410.224878484 Force two-norm initial, final = 0.988138 3.32675e-11 Force max component initial, final = 0.929105 1.98169e-11 Final line search alpha, max atom move = 1 1.98169e-11 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47684 | 0.47684 | 0.47684 | 0.0 | 81.34 Neigh | 0.040817 | 0.040817 | 0.040817 | 0.0 | 6.96 Comm | 0.018575 | 0.018575 | 0.018575 | 0.0 | 3.17 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00052118 | 0.00052118 | 0.00052118 | 0.0 | 0.09 Other | | 0.04936 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4266 ave 4266 max 4266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 96 Dangerous builds = 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 : 1729939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1729939 -410.32666 -410.32666 -272.13357 64.668052 139.34027 -1020.409 -410.32666 0 1730000 -410.33241 -410.33241 -5.364006 -7.0579343 -40.691182 31.657098 -410.33241 0 1730100 -410.33253 -410.33253 -0.45409155 -1.5877048 -0.059991818 0.28542198 -410.33253 0 1730200 -410.33254 -410.33254 0.41989244 0.32454537 0.14375309 0.79137887 -410.33254 0 1730300 -410.33254 -410.33254 -0.33674616 1.9704482 -1.6437697 -1.336917 -410.33254 0 1730400 -410.33254 -410.33254 -0.0067607357 0.0072772395 -0.046508674 0.018949228 -410.33254 0 1730500 -410.33254 -410.33254 -0.0059736219 -0.01737606 -0.060936765 0.060391959 -410.33254 0 1730600 -410.33254 -410.33254 0.0064773467 -0.002657796 0.007000852 0.015088984 -410.33254 0 1730700 -410.33254 -410.33254 -5.6663009e-06 4.2569701e-05 -4.3135888e-05 -1.6432716e-05 -410.33254 0 1730800 -410.33254 -410.33254 3.4965087e-08 7.3409104e-08 1.4035763e-08 1.7450394e-08 -410.33254 0 1730883 -410.33254 -410.33254 1.9725489e-10 -8.3211268e-10 6.1153652e-10 8.1234083e-10 -410.33254 0 Loop time of 0.891427 on 1 procs for 944 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 = -410.326659905 -410.332539502 -410.332539502 Force two-norm initial, final = 0.9317 1.96789e-12 Force max component initial, final = 0.873296 7.11827e-13 Final line search alpha, max atom move = 1 7.11827e-13 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7544 | 0.7544 | 0.7544 | 0.0 | 84.63 Neigh | 0.030517 | 0.030517 | 0.030517 | 0.0 | 3.42 Comm | 0.02691 | 0.02691 | 0.02691 | 0.0 | 3.02 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00081682 | 0.00081682 | 0.00081682 | 0.0 | 0.09 Other | | 0.07864 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4275 ave 4275 max 4275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 74 Dangerous builds = 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 : 1730883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1730883 -410.42501 -410.42501 -237.5954 -7.9072374 185.18394 -890.0629 -410.42501 0 1730900 -410.42929 -410.42929 39.888495 16.961229 41.432838 61.271418 -410.42929 0 1731000 -410.42991 -410.42991 -1.2915573 -1.9673688 -4.6256366 2.7183336 -410.42991 0 1731100 -410.42992 -410.42992 2.441105 3.483565 1.2722557 2.5674944 -410.42992 0 1731200 -410.42992 -410.42992 -0.17256314 0.095935904 -0.22770064 -0.38592467 -410.42992 0 1731300 -410.42992 -410.42992 -0.0014336972 -0.0051773517 -0.00078554784 0.001661808 -410.42992 0 1731400 -410.42992 -410.42992 -8.8612049e-07 -8.7718028e-07 -1.0683242e-06 -7.1285697e-07 -410.42992 0 1731500 -410.42992 -410.42992 2.3242569e-08 2.45496e-08 3.3419337e-08 1.1758769e-08 -410.42992 0 1731600 -410.42992 -410.42992 -1.954396e-09 -1.1164223e-09 -4.2972916e-09 -4.4947415e-10 -410.42992 0 1731625 -410.42992 -410.42992 -1.1429702e-09 -6.6627482e-10 -6.1271853e-10 -2.1499173e-09 -410.42992 0 Loop time of 0.721997 on 1 procs for 742 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.425011441 -410.429923303 -410.429923303 Force two-norm initial, final = 0.822333 2.68448e-12 Force max component initial, final = 0.761548 1.83998e-12 Final line search alpha, max atom move = 1 1.83998e-12 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60491 | 0.60491 | 0.60491 | 0.0 | 83.78 Neigh | 0.030807 | 0.030807 | 0.030807 | 0.0 | 4.27 Comm | 0.021806 | 0.021806 | 0.021806 | 0.0 | 3.02 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.02 Modify | 0.00065422 | 0.00065422 | 0.00065422 | 0.0 | 0.09 Other | | 0.0637 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4276 ave 4276 max 4276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 74 Dangerous builds = 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 : 1731625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1731625 -410.50706 -410.50706 -187.27409 -96.453008 243.81092 -709.18017 -410.50706 0 1731700 -410.5101 -410.5101 -3.968763 -4.0334928 -4.802952 -3.0698441 -410.5101 0 1731800 -410.51014 -410.51014 -0.26219439 2.0488276 -3.5157071 0.68029632 -410.51014 0 1731900 -410.51014 -410.51014 0.0085535858 0.019073354 0.0326132 -0.026025797 -410.51014 0 1732000 -410.51014 -410.51014 0.0017437291 0.0017523142 0.0018016107 0.0016772624 -410.51014 0 1732100 -410.51014 -410.51014 4.4649333e-06 1.1755079e-05 1.528382e-06 1.1133928e-07 -410.51014 0 1732200 -410.51014 -410.51014 -8.6596782e-07 -1.1395199e-06 -5.300953e-07 -9.2828827e-07 -410.51014 0 1732300 -410.51014 -410.51014 2.28775e-08 1.0341827e-08 2.7947028e-08 3.0343646e-08 -410.51014 0 1732400 -410.51014 -410.51014 1.0089785e-08 3.0821623e-08 1.2513124e-09 -1.8035797e-09 -410.51014 0 1732453 -410.51014 -410.51014 -9.8133215e-10 -2.2953316e-09 -3.5044559e-09 2.8557911e-09 -410.51014 0 Loop time of 0.806376 on 1 procs for 828 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.507055107 -410.510139134 -410.510139134 Force two-norm initial, final = 0.682393 4.56722e-12 Force max component initial, final = 0.606636 2.99667e-12 Final line search alpha, max atom move = 1 2.99667e-12 Iterations, force evaluations = 828 1655 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68163 | 0.68163 | 0.68163 | 0.0 | 84.53 Neigh | 0.028647 | 0.028647 | 0.028647 | 0.0 | 3.55 Comm | 0.024091 | 0.024091 | 0.024091 | 0.0 | 2.99 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00078011 | 0.00078011 | 0.00078011 | 0.0 | 0.10 Other | | 0.07109 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4277 ave 4277 max 4277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 68 Dangerous builds = 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 : 1732453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1732453 -410.56592 -410.56592 -166.47766 -225.8757 301.33281 -574.89009 -410.56592 0 1732500 -410.56767 -410.56767 17.622447 27.479176 5.5010658 19.887098 -410.56767 0 1732600 -410.56774 -410.56774 -0.32390938 -3.54049 -3.1436345 5.7123964 -410.56774 0 1732700 -410.56774 -410.56774 0.0842378 0.19672001 0.44304601 -0.38705262 -410.56774 0 1732800 -410.56774 -410.56774 0.077979095 0.40291121 0.74527049 -0.91424442 -410.56774 0 1732900 -410.56774 -410.56774 -0.0006988997 0.0024263274 0.0030460323 -0.0075690588 -410.56774 0 1733000 -410.56774 -410.56774 -0.00027222872 0.002093909 -0.0015364497 -0.0013741454 -410.56774 0 1733100 -410.56774 -410.56774 -1.8086712e-07 1.4691924e-06 -7.8224765e-07 -1.2295462e-06 -410.56774 0 1733200 -410.56774 -410.56774 -5.8636727e-08 5.4543291e-07 -7.2820177e-07 6.8586857e-09 -410.56774 0 1733300 -410.56774 -410.56774 -2.0137308e-08 -1.5399654e-08 -3.8480236e-08 -6.5320351e-09 -410.56774 0 1733355 -410.56774 -410.56774 5.2818873e-09 7.324082e-09 8.4837721e-10 7.6732027e-09 -410.56774 0 Loop time of 0.890242 on 1 procs for 902 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.565918585 -410.567736236 -410.567736236 Force two-norm initial, final = 0.609412 9.58696e-12 Force max component initial, final = 0.491688 6.56382e-12 Final line search alpha, max atom move = 1 6.56382e-12 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75542 | 0.75542 | 0.75542 | 0.0 | 84.86 Neigh | 0.026796 | 0.026796 | 0.026796 | 0.0 | 3.01 Comm | 0.026776 | 0.026776 | 0.026776 | 0.0 | 3.01 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.00093818 | 0.00093818 | 0.00093818 | 0.0 | 0.11 Other | | 0.08013 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19570 ave 19570 max 19570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19570 Ave neighs/atom = 168.707 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 : 1733355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1733355 -410.59925 -410.59925 -94.920724 -307.64445 348.3415 -325.45922 -410.59925 0 1733400 -410.5999 -410.5999 -6.0071005 -3.3782088 -0.06444317 -14.578649 -410.5999 0 1733500 -410.59992 -410.59992 1.3972692 1.5071686 1.5412677 1.1433712 -410.59992 0 1733600 -410.59992 -410.59992 0.14321839 -0.20986708 0.666123 -0.026600767 -410.59992 0 1733700 -410.59992 -410.59992 0.23061613 0.29956404 0.11257774 0.27970661 -410.59992 0 1733800 -410.59992 -410.59992 0.0076978514 0.010600717 0.0061461455 0.0063466912 -410.59992 0 1733900 -410.59992 -410.59992 -8.3935825e-05 -0.00089683742 -8.0432062e-05 0.00072546201 -410.59992 0 1734000 -410.59992 -410.59992 -4.3869139e-05 -4.4410714e-05 -3.7363971e-05 -4.9832732e-05 -410.59992 0 1734100 -410.59992 -410.59992 2.4176028e-08 1.2758346e-07 3.9493239e-07 -4.4998777e-07 -410.59992 0 1734200 -410.59992 -410.59992 5.1966757e-09 2.0609703e-09 3.0751297e-09 1.0453927e-08 -410.59992 0 1734225 -410.59992 -410.59992 -3.724779e-08 -3.0220692e-08 -2.7043568e-08 -5.4479111e-08 -410.59992 0 Loop time of 0.821564 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 = -410.599254836 -410.599924329 -410.599924329 Force two-norm initial, final = 0.494106 5.91676e-11 Force max component initial, final = 0.297888 4.65931e-11 Final line search alpha, max atom move = 1 4.65931e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69649 | 0.69649 | 0.69649 | 0.0 | 84.78 Neigh | 0.028053 | 0.028053 | 0.028053 | 0.0 | 3.41 Comm | 0.02459 | 0.02459 | 0.02459 | 0.0 | 2.99 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00075722 | 0.00075722 | 0.00075722 | 0.0 | 0.09 Other | | 0.07151 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 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 : 1734225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1734225 -410.60751 -410.60751 -21.95497 -368.89436 377.19634 -74.166893 -410.60751 0 1734300 -410.60766 -410.60766 -1.9540293 1.4001401 -5.3792055 -1.8830226 -410.60766 0 1734400 -410.60766 -410.60766 -0.78086797 -0.90867016 -1.2637853 -0.1701485 -410.60766 0 1734500 -410.60766 -410.60766 -0.22940325 0.026670334 -0.46515753 -0.24972255 -410.60766 0 1734600 -410.60766 -410.60766 0.00031282821 0.0012508504 0.009401538 -0.0097139037 -410.60766 0 1734700 -410.60766 -410.60766 -8.9666025e-05 -6.5126515e-05 -3.4956909e-05 -0.00016891465 -410.60766 0 1734787 -410.60766 -410.60766 6.8270435e-08 8.4427144e-07 2.5744045e-07 -8.9690058e-07 -410.60766 0 Loop time of 0.52684 on 1 procs for 562 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.607512446 -410.607663745 -410.607663745 Force two-norm initial, final = 0.456407 1.08378e-09 Force max component initial, final = 0.32254 7.66956e-10 Final line search alpha, max atom move = 1 7.66956e-10 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45696 | 0.45696 | 0.45696 | 0.0 | 86.74 Neigh | 0.0073943 | 0.0073943 | 0.0073943 | 0.0 | 1.40 Comm | 0.015079 | 0.015079 | 0.015079 | 0.0 | 2.86 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.0005424 | 0.0005424 | 0.0005424 | 0.0 | 0.10 Other | | 0.04677 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1734787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1734787 -410.59479 -410.59479 39.360668 -400.01413 389.67233 128.42381 -410.59479 0 1734800 -410.59499 -410.59499 4.2696874 6.9437307 4.0849467 1.7803847 -410.59499 0 1734900 -410.595 -410.595 -1.3549359 -1.3394558 -3.4806985 0.75534662 -410.595 0 1735000 -410.595 -410.595 -0.52465387 -2.8564138 1.0498828 0.23256936 -410.595 0 1735100 -410.595 -410.595 -0.27703089 -0.63263572 -0.1328656 -0.065591336 -410.595 0 1735200 -410.595 -410.595 0.02162501 0.13373641 -0.22149897 0.15263759 -410.595 0 1735300 -410.595 -410.595 0.017673816 0.01146803 -0.0059143878 0.047467807 -410.595 0 1735400 -410.595 -410.595 0.001263581 0.016120163 -0.00076657552 -0.011562845 -410.595 0 1735500 -410.595 -410.595 -0.0022031012 0.0027821944 -0.0052568963 -0.0041346019 -410.595 0 1735600 -410.595 -410.595 -6.0028973e-06 -4.2416042e-06 -9.4436559e-06 -4.3234318e-06 -410.595 0 1735700 -410.595 -410.595 -9.6456994e-08 -1.0467499e-07 -9.9525135e-08 -8.5170853e-08 -410.595 0 1735800 -410.595 -410.595 8.0921811e-09 -4.7491637e-09 1.0833922e-08 1.8191785e-08 -410.595 0 1735900 -410.595 -410.595 -8.5762401e-09 -4.702675e-09 -2.0425125e-08 -6.0092047e-10 -410.595 0 1735959 -410.595 -410.595 -2.6516128e-09 -3.4406235e-09 1.6129482e-09 -6.127163e-09 -410.595 0 Loop time of 1.1147 on 1 procs for 1172 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 = -410.594792887 -410.595001625 -410.595001625 Force two-norm initial, final = 0.491503 7.169e-12 Force max component initial, final = 0.342046 5.23905e-12 Final line search alpha, max atom move = 1 5.23905e-12 Iterations, force evaluations = 1172 2344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96945 | 0.96945 | 0.96945 | 0.0 | 86.97 Neigh | 0.012272 | 0.012272 | 0.012272 | 0.0 | 1.10 Comm | 0.031748 | 0.031748 | 0.031748 | 0.0 | 2.85 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.02 Modify | 0.0011091 | 0.0011091 | 0.0011091 | 0.0 | 0.10 Other | | 0.09991 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4284 ave 4284 max 4284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19586 ave 19586 max 19586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19586 Ave neighs/atom = 168.845 Neighbor list builds = 24 Dangerous builds = 17 All done Total wall time: 0:37:31 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.61503 3.61503 3.61503 Created orthogonal box = (0 0 0) to (4.42749 2.55622 121.054) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.90333 5.11243 6.26142 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.77721 ghost atom cutoff = 7.77721 binsize = 3.8886, bins = 2 1 32 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.376 | 4.376 | 4.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -409.53388 -409.53388 3083.7159 -1202.062 -1202.062 11655.272 -409.53388 0 100 -410.09777 -410.09777 -379.5303 -280.46461 -554.97278 -303.15351 -410.09777 0 200 -410.10681 -410.10681 23.052575 0.29372457 -50.772011 119.63601 -410.10681 0 300 -410.10723 -410.10723 -8.6874995 -48.327917 -12.895636 35.161054 -410.10723 0 400 -410.10743 -410.10743 -0.48325572 -14.149644 7.273594 5.4262826 -410.10743 0 500 -410.25346 -410.25346 61.247199 70.479615 100.43767 12.824308 -410.25346 0 600 -410.5418 -410.5418 -894.87275 -1552.2689 -2666.6874 1534.338 -410.5418 0 700 -410.57968 -410.57968 206.34623 310.70552 103.949 204.38417 -410.57968 0 800 -410.59402 -410.59402 -3.7065787 239.00871 23.254288 -273.38273 -410.59402 0 900 -410.59911 -410.59911 -34.03128 -96.827071 -129.71096 124.44419 -410.59911 0 1000 -410.60753 -410.60753 -138.76675 -369.58509 -3.9841967 -42.730956 -410.60753 0 1100 -410.61128 -410.61128 -5.5622982 -62.452628 153.58772 -107.82199 -410.61128 0 1200 -410.61348 -410.61348 -27.356917 -92.439079 -72.037993 82.406322 -410.61348 0 1300 -410.61458 -410.61458 15.295598 22.079691 -16.743842 40.550946 -410.61458 0 1400 -410.61501 -410.61501 22.715686 32.362063 -1.0242387 36.809232 -410.61501 0 1500 -410.61517 -410.61517 -16.487119 -9.9917787 -23.916589 -15.552991 -410.61517 0 1600 -410.61525 -410.61525 20.536365 15.911322 35.079913 10.617861 -410.61525 0 1700 -410.61552 -410.61552 -5.8109538 -15.124818 11.130792 -13.438836 -410.61552 0 1800 -410.61554 -410.61554 -66.892978 -19.559531 -67.235009 -113.8844 -410.61554 0 1900 -410.61556 -410.61556 -0.091145136 0.86522342 -1.2481113 0.10945252 -410.61556 0 2000 -410.61557 -410.61557 -0.11518538 -0.029647278 0.13673995 -0.45264882 -410.61557 0 2100 -410.61557 -410.61557 -0.52423966 -2.7140714 1.2215963 -0.080243792 -410.61557 0 2200 -410.61557 -410.61557 0.052395116 -0.0059686154 0.080299285 0.082854679 -410.61557 0 2300 -410.61557 -410.61557 0.21709373 0.15095032 0.12669986 0.373631 -410.61557 0 2400 -410.61557 -410.61557 -0.061677182 -0.0033016733 -0.13897714 -0.042752737 -410.61557 0 2485 -410.61557 -410.61557 0.008871188 0.014036669 0.014268113 -0.0016912179 -410.61557 0 Loop time of 2.86296 on 1 procs for 2485 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.533878957 -410.615567265 -410.615567265 Force two-norm initial, final = 11.1178 1.7724e-05 Force max component initial, final = 9.96661 1.21675e-05 Final line search alpha, max atom move = 1 1.21675e-05 Iterations, force evaluations = 2485 4965 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0968 | 2.0968 | 2.0968 | 0.0 | 73.24 Neigh | 0.4437 | 0.4437 | 0.4437 | 0.0 | 15.50 Comm | 0.10256 | 0.10256 | 0.10256 | 0.0 | 3.58 Output | 0.00044775 | 0.00044775 | 0.00044775 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2195 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4285 ave 4285 max 4285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19611 ave 19611 max 19611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19611 Ave neighs/atom = 169.06 Neighbor list builds = 985 Dangerous builds = 556 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2485 -409.47693 -409.47693 3276.772 2290.5187 -4552.0172 12091.815 -409.47693 0 2500 -410.01997 -410.01997 -311.88364 -180.4259 452.63014 -1207.8552 -410.01997 0 2600 -410.36977 -410.36977 -599.17634 -607.07551 -1159.6003 -30.853194 -410.36977 0 2700 -410.5159 -410.5159 618.3131 1125.517 332.6555 396.76683 -410.5159 0 2800 -410.59048 -410.59048 -35.121381 -167.48705 53.581186 8.5417233 -410.59048 0 2900 -410.60476 -410.60476 -256.41426 -443.43597 -15.916601 -309.89021 -410.60476 0 3000 -410.60621 -410.60621 22.079631 -40.832429 4.7270003 102.34432 -410.60621 0 3100 -410.60725 -410.60725 106.4035 61.929406 84.222825 173.05826 -410.60725 0 3200 -410.60769 -410.60769 12.739467 14.186189 13.777301 10.254909 -410.60769 0 3300 -410.60778 -410.60778 3.6354084 1.3174564 -9.4981122 19.086881 -410.60778 0 3400 -410.60789 -410.60789 -1.5752509 17.970317 1.3428423 -24.038912 -410.60789 0 3500 -410.60792 -410.60792 0.81301909 1.536924 -0.10561812 1.0077514 -410.60792 0 3600 -410.60793 -410.60793 8.2002584 7.8512142 7.1727615 9.5767995 -410.60793 0 3700 -410.60794 -410.60794 -0.6785081 0.13869933 -0.3412988 -1.8329248 -410.60794 0 3800 -410.60794 -410.60794 0.35346798 0.62386941 0.14597856 0.29055596 -410.60794 0 3900 -410.60794 -410.60794 0.76822344 0.63900197 0.76934365 0.89632469 -410.60794 0 4000 -410.60794 -410.60794 -0.11435575 0.18361748 -0.21586476 -0.31081999 -410.60794 0 4100 -410.60794 -410.60794 0.15392882 -1.2919135 -0.84596607 2.599666 -410.60794 0 4200 -410.60794 -410.60794 0.0087417585 0.014462886 -0.0081119352 0.019874325 -410.60794 0 4300 -410.60794 -410.60794 0.00072897525 0.0019452517 -0.011375569 0.011617243 -410.60794 0 4400 -410.60794 -410.60794 -0.00024217425 -0.0022654101 0.00042603316 0.0011128542 -410.60794 0 4500 -410.60794 -410.60794 -0.00067301916 -0.0011472571 -0.00074970294 -0.00012209747 -410.60794 0 4600 -410.60794 -410.60794 2.5821904e-05 3.8444733e-05 1.254382e-05 2.6477158e-05 -410.60794 0 4624 -410.60794 -410.60794 0.00013573894 0.00014427728 0.00012448354 0.00013845602 -410.60794 0 Loop time of 2.26716 on 1 procs for 2139 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.476928418 -410.607943048 -410.607943048 Force two-norm initial, final = 12.2003 2.06899e-07 Force max component initial, final = 10.3392 1.2303e-07 Final line search alpha, max atom move = 1 1.2303e-07 Iterations, force evaluations = 2139 4275 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8053 | 1.8053 | 1.8053 | 0.0 | 79.63 Neigh | 0.20488 | 0.20488 | 0.20488 | 0.0 | 9.04 Comm | 0.073162 | 0.073162 | 0.073162 | 0.0 | 3.23 Output | 0.0004456 | 0.0004456 | 0.0004456 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1833 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 469 Dangerous builds = 254 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4624 -410.60765 -410.60765 1.2054744 -62.409141 62.908877 3.116687 -410.60765 0 4700 -410.60766 -410.60766 -0.71726418 -0.56124836 -0.78957276 -0.80097143 -410.60766 0 4800 -410.60766 -410.60766 0.00039553008 -0.00050869482 0.00095713569 0.00073814936 -410.60766 0 4900 -410.60766 -410.60766 1.6575473e-05 -0.00013061432 4.8216562e-05 0.00013212417 -410.60766 0 5000 -410.60766 -410.60766 8.1180936e-07 8.1303263e-07 8.1517472e-07 8.0722073e-07 -410.60766 0 5100 -410.60766 -410.60766 5.3293611e-08 2.5448821e-08 9.742441e-08 3.7007603e-08 -410.60766 0 Loop time of 0.424646 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 = -410.607653849 -410.607657308 -410.607657308 Force two-norm initial, final = 0.0758807 9.19718e-11 Force max component initial, final = 0.0537924 8.33018e-11 Final line search alpha, max atom move = 1 8.33018e-11 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3763 | 0.3763 | 0.3763 | 0.0 | 88.61 Neigh | 0.00079083 | 0.00079083 | 0.00079083 | 0.0 | 0.19 Comm | 0.011552 | 0.011552 | 0.011552 | 0.0 | 2.72 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.02 Modify | 0.00036621 | 0.00036621 | 0.00036621 | 0.0 | 0.09 Other | | 0.03557 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5100 -410.60681 -410.60681 2.5920346 -64.753302 64.065383 8.464023 -410.60681 0 5200 -410.60682 -410.60682 -0.01376557 -0.036449244 -0.012878947 0.0080314821 -410.60682 0 5300 -410.60682 -410.60682 -0.00027058524 0.0041064696 -0.0030395857 -0.0018786396 -410.60682 0 5305 -410.60682 -410.60682 0.0021394948 0.0016057927 0.0028754713 0.0019372205 -410.60682 0 Loop time of 0.196614 on 1 procs for 205 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.606813637 -410.606817476 -410.606817476 Force two-norm initial, final = 0.0783065 3.32548e-06 Force max component initial, final = 0.0553696 2.45865e-06 Final line search alpha, max atom move = 1 2.45865e-06 Iterations, force evaluations = 205 410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17395 | 0.17395 | 0.17395 | 0.0 | 88.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0053787 | 0.0053787 | 0.0053787 | 0.0 | 2.74 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.02 Modify | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.09 Other | | 0.01708 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4285 ave 4285 max 4285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5305 -410.60545 -410.60545 4.6451713 -65.131559 64.394233 14.672839 -410.60545 0 5400 -410.60546 -410.60546 0.04600025 -0.062449522 -0.097403999 0.29785427 -410.60546 0 5500 -410.60546 -410.60546 0.1725418 0.20948378 -0.15886722 0.46700883 -410.60546 0 5600 -410.60546 -410.60546 0.0055192123 0.011766713 -0.016453247 0.021244171 -410.60546 0 5700 -410.60546 -410.60546 0.0025811834 0.0027850845 -0.0026383717 0.0075968375 -410.60546 0 5731 -410.60546 -410.60546 0.00025367667 -0.00016415678 0.00063378496 0.00029140183 -410.60546 0 Loop time of 0.421556 on 1 procs for 426 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.605452903 -410.605457638 -410.605457638 Force two-norm initial, final = 0.0794784 1.12879e-06 Force max component initial, final = 0.0556931 5.41914e-07 Final line search alpha, max atom move = 1 5.41914e-07 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37128 | 0.37128 | 0.37128 | 0.0 | 88.07 Neigh | 0.00076699 | 0.00076699 | 0.00076699 | 0.0 | 0.18 Comm | 0.011532 | 0.011532 | 0.011532 | 0.0 | 2.74 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.03 Modify | 0.00041246 | 0.00041246 | 0.00041246 | 0.0 | 0.10 Other | | 0.03744 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4285 ave 4285 max 4285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5731 -410.6036 -410.6036 5.8975571 -64.394991 62.745663 19.341999 -410.6036 0 5800 -410.60361 -410.60361 -1.1794822 -2.3052385 -0.060266368 -1.1729418 -410.60361 0 5900 -410.60361 -410.60361 -0.60384182 -0.098465616 -1.1765052 -0.53655461 -410.60361 0 6000 -410.60361 -410.60361 -0.22172598 -0.37613725 0.0057258217 -0.29476651 -410.60361 0 6100 -410.60361 -410.60361 0.012018307 0.11003972 0.11222855 -0.18621335 -410.60361 0 6200 -410.60361 -410.60361 0.0060890166 0.0075955053 -0.0064223215 0.017093866 -410.60361 0 6300 -410.60361 -410.60361 1.4020607e-05 1.637668e-05 1.6208241e-05 9.4768998e-06 -410.60361 0 6363 -410.60361 -410.60361 -1.0103898e-06 -7.5508054e-06 -8.2195295e-06 1.2739165e-05 -410.60361 0 Loop time of 0.577731 on 1 procs for 632 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.603601981 -410.603607411 -410.603607411 Force two-norm initial, final = 0.0788847 1.45858e-08 Force max component initial, final = 0.0550635 1.08931e-08 Final line search alpha, max atom move = 1 1.08931e-08 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51203 | 0.51203 | 0.51203 | 0.0 | 88.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015861 | 0.015861 | 0.015861 | 0.0 | 2.75 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00054693 | 0.00054693 | 0.00054693 | 0.0 | 0.09 Other | | 0.04918 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4285 ave 4285 max 4285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19607 ave 19607 max 19607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19607 Ave neighs/atom = 169.026 Neighbor list builds = 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 : 6363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6363 -410.60128 -410.60128 7.0515474 -64.213395 63.106289 22.261748 -410.60128 0 6400 -410.60128 -410.60128 -1.102309 -2.4022544 -1.0775359 0.17286337 -410.60128 0 6500 -410.60128 -410.60128 0.017744514 0.042436131 0.15175352 -0.14095611 -410.60128 0 6600 -410.60128 -410.60128 -0.025134118 -0.036237738 -0.044000669 0.0048360513 -410.60128 0 6625 -410.60128 -410.60128 -0.055777923 -0.054635171 -0.037664744 -0.075033855 -410.60128 0 Loop time of 0.256222 on 1 procs for 262 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.601278623 -410.601284348 -410.601284348 Force two-norm initial, final = 0.0795737 9.61733e-05 Force max component initial, final = 0.0549084 6.41605e-05 Final line search alpha, max atom move = 1 6.41605e-05 Iterations, force evaluations = 262 524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22611 | 0.22611 | 0.22611 | 0.0 | 88.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0070753 | 0.0070753 | 0.0070753 | 0.0 | 2.76 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.10 Other | | 0.02272 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4285 ave 4285 max 4285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19607 ave 19607 max 19607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19607 Ave neighs/atom = 169.026 Neighbor list builds = 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 : 6625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6625 -410.59851 -410.59851 7.0148098 -68.00041 63.41088 25.633959 -410.59851 0 6700 -410.59852 -410.59852 -0.0048547581 0.051514011 -0.026891812 -0.039186473 -410.59852 0 6800 -410.59852 -410.59852 0.00026432701 0.00020932797 0.0020765815 -0.0014929285 -410.59852 0 6900 -410.59852 -410.59852 1.0590212e-05 -0.00015190253 0.00020178955 -1.811639e-05 -410.59852 0 6927 -410.59852 -410.59852 -1.5093232e-06 -8.8035574e-06 -6.4832643e-06 1.0758852e-05 -410.59852 0 Loop time of 0.297769 on 1 procs for 302 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 = -410.598512051 -410.598518792 -410.598518792 Force two-norm initial, final = 0.0828008 1.72715e-08 Force max component initial, final = 0.058147 9.19979e-09 Final line search alpha, max atom move = 1 9.19979e-09 Iterations, force evaluations = 302 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26193 | 0.26193 | 0.26193 | 0.0 | 87.96 Neigh | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 0.27 Comm | 0.0084407 | 0.0084407 | 0.0084407 | 0.0 | 2.83 Output | 5.2691e-05 | 5.2691e-05 | 5.2691e-05 | 0.0 | 0.02 Modify | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.10 Other | | 0.02625 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4284 ave 4284 max 4284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19607 ave 19607 max 19607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19607 Ave neighs/atom = 169.026 Neighbor list builds = 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 : 6927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6927 -410.59534 -410.59534 10.649288 -64.165175 62.550978 33.562061 -410.59534 0 7000 -410.59535 -410.59535 -0.074761614 0.02605118 -0.32479066 0.074454638 -410.59535 0 7100 -410.59535 -410.59535 0.012230601 0.0099050218 0.021160071 0.0056267099 -410.59535 0 7200 -410.59535 -410.59535 -0.00012255435 -0.00086549619 -0.00056131765 0.0010591508 -410.59535 0 7300 -410.59535 -410.59535 -2.0934997e-07 1.8156054e-05 -1.9883693e-05 1.0995887e-06 -410.59535 0 7400 -410.59535 -410.59535 -3.9388389e-09 -2.9418015e-09 -6.4517572e-09 -2.4229581e-09 -410.59535 0 7500 -410.59535 -410.59535 -7.426173e-10 -5.2165925e-10 2.4667142e-09 -4.1729068e-09 -410.59535 0 7509 -410.59535 -410.59535 -1.7767615e-09 -2.3919663e-09 1.5566663e-09 -4.4949847e-09 -410.59535 0 Loop time of 0.572692 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 = -410.59533847 -410.595347208 -410.595347208 Force two-norm initial, final = 0.0823578 5.60932e-12 Force max component initial, final = 0.0548678 3.84363e-12 Final line search alpha, max atom move = 1 3.84363e-12 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5055 | 0.5055 | 0.5055 | 0.0 | 88.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015856 | 0.015856 | 0.015856 | 0.0 | 2.77 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00054502 | 0.00054502 | 0.00054502 | 0.0 | 0.10 Other | | 0.05068 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4284 ave 4284 max 4284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19595 ave 19595 max 19595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19595 Ave neighs/atom = 168.922 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 : 7509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7509 -410.59179 -410.59179 10.225683 -65.58116 61.51603 34.74218 -410.59179 0 7600 -410.59179 -410.59179 -0.042680908 -0.0086016777 -0.0071536016 -0.11228744 -410.59179 0 7700 -410.59179 -410.59179 -0.032099404 -0.045938558 -0.023580029 -0.026779625 -410.59179 0 7800 -410.59179 -410.59179 -0.00022791785 -0.00035005666 -0.00038615254 5.2455639e-05 -410.59179 0 7900 -410.59179 -410.59179 3.2247623e-08 -3.9410575e-06 3.9045913e-06 1.3320906e-07 -410.59179 0 8000 -410.59179 -410.59179 -3.7639113e-09 -1.7080746e-09 -5.2692048e-09 -4.3144546e-09 -410.59179 0 8100 -410.59179 -410.59179 2.4162508e-09 2.5288046e-10 3.0094429e-09 3.9864291e-09 -410.59179 0 8170 -410.59179 -410.59179 1.6516337e-09 -2.0380557e-10 4.7502618e-09 4.0844491e-10 -410.59179 0 Loop time of 0.626881 on 1 procs for 661 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.591785593 -410.591794833 -410.591794833 Force two-norm initial, final = 0.0830075 4.67411e-12 Force max component initial, final = 0.056079 4.06183e-12 Final line search alpha, max atom move = 1 4.06183e-12 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55373 | 0.55373 | 0.55373 | 0.0 | 88.33 Neigh | 0.00077009 | 0.00077009 | 0.00077009 | 0.0 | 0.12 Comm | 0.017187 | 0.017187 | 0.017187 | 0.0 | 2.74 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 0.09 Other | | 0.05451 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4284 ave 4284 max 4284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19579 ave 19579 max 19579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19579 Ave neighs/atom = 168.784 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 : 8170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8170 -410.58787 -410.58787 9.9894683 -67.131708 60.818336 36.281778 -410.58787 0 8200 -410.58788 -410.58788 8.9205602 11.064768 13.54253 2.154382 -410.58788 0 8300 -410.58788 -410.58788 0.11849387 -0.18943284 0.49898969 0.045924764 -410.58788 0 8400 -410.58788 -410.58788 0.044523317 0.065831392 0.044063378 0.02367518 -410.58788 0 8422 -410.58788 -410.58788 0.0077287275 0.0092464087 0.010026111 0.0039136631 -410.58788 0 Loop time of 0.232845 on 1 procs for 252 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.587871772 -410.587881654 -410.587881654 Force two-norm initial, final = 0.0840776 1.37579e-05 Force max component initial, final = 0.0574054 8.57314e-06 Final line search alpha, max atom move = 1 8.57314e-06 Iterations, force evaluations = 252 504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20637 | 0.20637 | 0.20637 | 0.0 | 88.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0063267 | 0.0063267 | 0.0063267 | 0.0 | 2.72 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.02 Modify | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.09 Other | | 0.01988 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4284 ave 4284 max 4284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19578 ave 19578 max 19578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19578 Ave neighs/atom = 168.776 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 : 8422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8422 -410.58363 -410.58363 11.414472 -65.969845 60.29173 39.921532 -410.58363 0 8500 -410.58364 -410.58364 0.39917069 0.66921832 0.35599406 0.17229969 -410.58364 0 8600 -410.58364 -410.58364 0.016459637 0.00099900324 0.0085070189 0.03987289 -410.58364 0 8700 -410.58364 -410.58364 0.00021930007 -0.00077156895 0.001713193 -0.00028372384 -410.58364 0 8736 -410.58364 -410.58364 -2.8955205e-05 -0.0018115445 -0.00063900202 0.0023636809 -410.58364 0 Loop time of 0.324534 on 1 procs for 314 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.583625113 -410.583636373 -410.583636373 Force two-norm initial, final = 0.084475 3.01624e-06 Force max component initial, final = 0.0564122 2.02121e-06 Final line search alpha, max atom move = 1 2.02121e-06 Iterations, force evaluations = 314 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2846 | 0.2846 | 0.2846 | 0.0 | 87.69 Neigh | 0.0012732 | 0.0012732 | 0.0012732 | 0.0 | 0.39 Comm | 0.0091527 | 0.0091527 | 0.0091527 | 0.0 | 2.82 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.02 Modify | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.09 Other | | 0.02915 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4284 ave 4284 max 4284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19578 ave 19578 max 19578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19578 Ave neighs/atom = 168.776 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 : 8736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8736 -410.57907 -410.57907 13.33969 -64.297288 59.380388 44.935971 -410.57907 0 8800 -410.57909 -410.57909 -0.23974407 -0.26356731 1.1230391 -1.5787041 -410.57909 0 8900 -410.57909 -410.57909 -0.096000529 -0.12913812 0.015232056 -0.17409552 -410.57909 0 9000 -410.57909 -410.57909 -0.056393792 -0.04889349 -0.094003197 -0.02628469 -410.57909 0 9100 -410.57909 -410.57909 0.012918495 -0.0077986082 -0.005893111 0.052447205 -410.57909 0 9200 -410.57909 -410.57909 2.2856034e-08 6.2301624e-07 7.324347e-07 -1.2868828e-06 -410.57909 0 9300 -410.57909 -410.57909 3.3193984e-08 2.0343146e-08 -5.8971464e-08 1.3821027e-07 -410.57909 0 9360 -410.57909 -410.57909 -1.7652795e-09 -7.138822e-09 5.1988334e-10 1.3231e-09 -410.57909 0 Loop time of 0.589567 on 1 procs for 624 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.579074361 -410.579087677 -410.579087677 Force two-norm initial, final = 0.0850962 6.90065e-12 Force max component initial, final = 0.0549824 6.10502e-12 Final line search alpha, max atom move = 1 6.10502e-12 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52164 | 0.52164 | 0.52164 | 0.0 | 88.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016063 | 0.016063 | 0.016063 | 0.0 | 2.72 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00055313 | 0.00055313 | 0.00055313 | 0.0 | 0.09 Other | | 0.0512 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4283 ave 4283 max 4283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19578 ave 19578 max 19578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19578 Ave neighs/atom = 168.776 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 : 9360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9360 -410.57426 -410.57426 14.757948 -64.300002 59.531502 49.042343 -410.57426 0 9400 -410.57427 -410.57427 -0.40457209 -1.2279105 -0.098915846 0.11311004 -410.57427 0 9500 -410.57427 -410.57427 -0.21709629 -0.21117971 -0.5132195 0.07311034 -410.57427 0 9600 -410.57427 -410.57427 -0.0033477378 -0.015405043 0.0016417946 0.0037200347 -410.57427 0 9700 -410.57427 -410.57427 -0.012352196 -0.0047256442 -0.016399529 -0.015931415 -410.57427 0 9800 -410.57427 -410.57427 -1.6088121e-05 -1.424622e-05 -1.7197022e-05 -1.6821122e-05 -410.57427 0 9857 -410.57427 -410.57427 2.6096984e-08 3.1207623e-08 3.1735617e-08 1.5347714e-08 -410.57427 0 Loop time of 0.464483 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 = -410.574257266 -410.574272455 -410.574272455 Force two-norm initial, final = 0.0869806 4.70536e-11 Force max component initial, final = 0.0549853 2.71374e-11 Final line search alpha, max atom move = 1 2.71374e-11 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41102 | 0.41102 | 0.41102 | 0.0 | 88.49 Neigh | 0.00077009 | 0.00077009 | 0.00077009 | 0.0 | 0.17 Comm | 0.012627 | 0.012627 | 0.012627 | 0.0 | 2.72 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.02 Modify | 0.00043774 | 0.00043774 | 0.00043774 | 0.0 | 0.09 Other | | 0.03955 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4283 ave 4283 max 4283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19578 ave 19578 max 19578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19578 Ave neighs/atom = 168.776 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 : 9857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9857 -410.5692 -410.5692 15.181116 -64.48805 59.668624 50.362774 -410.5692 0 9900 -410.56922 -410.56922 3.9078603 6.7173142 0.58110803 4.4251586 -410.56922 0 10000 -410.56922 -410.56922 0.38954698 -0.77065413 0.74180165 1.1974934 -410.56922 0 10100 -410.56922 -410.56922 0.34947443 0.237657 0.29803836 0.51272794 -410.56922 0 10200 -410.56922 -410.56922 -0.20575744 -0.29952497 -0.098236849 -0.2195105 -410.56922 0 10300 -410.56922 -410.56922 0.024736071 0.020640764 0.018381233 0.035186216 -410.56922 0 10400 -410.56922 -410.56922 1.0035651e-05 2.9304874e-06 6.7751131e-05 -4.0574666e-05 -410.56922 0 10500 -410.56922 -410.56922 7.9806955e-07 1.1068497e-06 3.1243779e-07 9.7492115e-07 -410.56922 0 10600 -410.56922 -410.56922 -2.6250311e-08 7.7126929e-09 -3.1324506e-08 -5.513912e-08 -410.56922 0 10659 -410.56922 -410.56922 3.6244964e-09 3.0767394e-09 2.7289471e-09 5.0678027e-09 -410.56922 0 Loop time of 0.806455 on 1 procs for 802 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.569201167 -410.569216721 -410.569216721 Force two-norm initial, final = 0.0877319 6.58842e-12 Force max component initial, final = 0.0551467 4.33365e-12 Final line search alpha, max atom move = 1 4.33365e-12 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70975 | 0.70975 | 0.70975 | 0.0 | 88.01 Neigh | 0.0011783 | 0.0011783 | 0.0011783 | 0.0 | 0.15 Comm | 0.022286 | 0.022286 | 0.022286 | 0.0 | 2.76 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.0007658 | 0.0007658 | 0.0007658 | 0.0 | 0.09 Other | | 0.07233 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4283 ave 4283 max 4283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19570 ave 19570 max 19570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19570 Ave neighs/atom = 168.707 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10659 -410.56393 -410.56393 17.133082 -62.096722 58.890137 54.605831 -410.56393 0 10700 -410.56394 -410.56394 2.157479 -0.22941999 -3.0893989 9.7912559 -410.56394 0 10800 -410.56394 -410.56394 0.079316669 0.17164375 0.23969501 -0.17338875 -410.56394 0 10900 -410.56394 -410.56394 0.027941518 0.052033812 -0.040007714 0.071798456 -410.56394 0 11000 -410.56394 -410.56394 0.031722915 0.061495231 0.034682594 -0.0010090785 -410.56394 0 11067 -410.56394 -410.56394 -0.0056374563 -0.0061023909 -0.0058573477 -0.0049526303 -410.56394 0 Loop time of 0.379837 on 1 procs for 408 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.56392734 -410.563944932 -410.563944932 Force two-norm initial, final = 0.0881354 8.39104e-06 Force max component initial, final = 0.0531024 5.21885e-06 Final line search alpha, max atom move = 1 5.21885e-06 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33254 | 0.33254 | 0.33254 | 0.0 | 87.55 Neigh | 0.0043111 | 0.0043111 | 0.0043111 | 0.0 | 1.13 Comm | 0.010512 | 0.010512 | 0.010512 | 0.0 | 2.77 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.02 Modify | 0.00036216 | 0.00036216 | 0.00036216 | 0.0 | 0.10 Other | | 0.03204 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4283 ave 4283 max 4283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19554 ave 19554 max 19554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19554 Ave neighs/atom = 168.569 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11067 -410.55847 -410.55847 16.919524 -61.931445 56.857906 55.83211 -410.55847 0 11100 -410.55849 -410.55849 0.62902939 -1.4547559 3.2840634 0.057780699 -410.55849 0 11200 -410.55849 -410.55849 0.11126228 -0.020882313 0.25486645 0.099802696 -410.55849 0 11300 -410.55849 -410.55849 0.013863807 -0.041363278 0.057714253 0.025240445 -410.55849 0 11400 -410.55849 -410.55849 0.0045499002 0.005288167 -0.0051954851 0.013557019 -410.55849 0 11500 -410.55849 -410.55849 -6.264504e-07 -3.3092947e-06 -1.315746e-06 2.7456895e-06 -410.55849 0 11600 -410.55849 -410.55849 -5.7524909e-09 -1.1133574e-08 -1.0291687e-08 4.167788e-09 -410.55849 0 11700 -410.55849 -410.55849 4.6526337e-09 -4.2883598e-09 5.5632755e-09 1.2682985e-08 -410.55849 0 11774 -410.55849 -410.55849 -5.2291782e-10 -1.4990381e-10 2.6766002e-10 -1.6865097e-09 -410.55849 0 Loop time of 0.684606 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 = -410.558467891 -410.558486127 -410.558486127 Force two-norm initial, final = 0.0877068 1.94182e-12 Force max component initial, final = 0.0529617 1.44222e-12 Final line search alpha, max atom move = 1 1.44222e-12 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60093 | 0.60093 | 0.60093 | 0.0 | 87.78 Neigh | 0.0040781 | 0.0040781 | 0.0040781 | 0.0 | 0.60 Comm | 0.019021 | 0.019021 | 0.019021 | 0.0 | 2.78 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00066233 | 0.00066233 | 0.00066233 | 0.0 | 0.10 Other | | 0.05978 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4283 ave 4283 max 4283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19554 ave 19554 max 19554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19554 Ave neighs/atom = 168.569 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11774 -410.55286 -410.55286 16.331152 -62.788733 56.376245 55.405944 -410.55286 0 11800 -410.55287 -410.55287 -0.36428302 -2.2157822 4.8789122 -3.7559791 -410.55287 0 11900 -410.55287 -410.55287 0.019311487 -0.006156203 0.37215453 -0.30806387 -410.55287 0 12000 -410.55287 -410.55287 0.047105982 0.054893884 0.53639149 -0.44996742 -410.55287 0 12100 -410.55287 -410.55287 -0.010765942 -0.024374881 -0.04623522 0.038312274 -410.55287 0 12200 -410.55287 -410.55287 -0.0022256499 -0.002027047 -0.0026495462 -0.0020003567 -410.55287 0 12300 -410.55287 -410.55287 -0.00010324634 -0.00012140445 -8.4200291e-05 -0.00010413429 -410.55287 0 12400 -410.55287 -410.55287 -4.0753378e-08 -1.2679748e-07 3.6133951e-08 -3.1596605e-08 -410.55287 0 12435 -410.55287 -410.55287 1.9696412e-07 4.7012536e-08 3.0630028e-07 2.3757955e-07 -410.55287 0 Loop time of 0.656094 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 = -410.552856099 -410.552874038 -410.552874038 Force two-norm initial, final = 0.0877165 3.41637e-10 Force max component initial, final = 0.0536955 2.61934e-10 Final line search alpha, max atom move = 1 2.61934e-10 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57563 | 0.57563 | 0.57563 | 0.0 | 87.74 Neigh | 0.0034542 | 0.0034542 | 0.0034542 | 0.0 | 0.53 Comm | 0.018301 | 0.018301 | 0.018301 | 0.0 | 2.79 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.0006237 | 0.0006237 | 0.0006237 | 0.0 | 0.10 Other | | 0.05797 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19522 ave 19522 max 19522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19522 Ave neighs/atom = 168.293 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12435 -410.54711 -410.54711 18.18307 -59.399363 56.084267 57.864307 -410.54711 0 12500 -410.54712 -410.54712 1.1715272 1.4466607 1.7432323 0.32468874 -410.54712 0 12600 -410.54712 -410.54712 0.83696313 1.5530738 0.45176806 0.50604757 -410.54712 0 12700 -410.54712 -410.54712 0.29351059 0.77168768 0.47941344 -0.37056934 -410.54712 0 12800 -410.54712 -410.54712 -0.24252424 1.4577161 -0.3658398 -1.8194491 -410.54712 0 12900 -410.54712 -410.54712 -0.0010454616 0.0041813257 -0.004880777 -0.0024369334 -410.54712 0 13000 -410.54712 -410.54712 -1.0892242e-05 -4.3381949e-06 -2.1974833e-06 -2.6141049e-05 -410.54712 0 13100 -410.54712 -410.54712 -2.1439418e-07 -5.1455604e-07 1.045307e-07 -2.3315721e-07 -410.54712 0 13103 -410.54712 -410.54712 1.1156517e-07 -2.9136368e-07 1.3406282e-07 4.9199637e-07 -410.54712 0 Loop time of 0.607161 on 1 procs for 668 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 = -410.547105581 -410.547124673 -410.547124673 Force two-norm initial, final = 0.0871306 1.18787e-09 Force max component initial, final = 0.0507976 4.20743e-10 Final line search alpha, max atom move = 1 4.20743e-10 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53461 | 0.53461 | 0.53461 | 0.0 | 88.05 Neigh | 0.0039139 | 0.0039139 | 0.0039139 | 0.0 | 0.64 Comm | 0.016727 | 0.016727 | 0.016727 | 0.0 | 2.75 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.00061154 | 0.00061154 | 0.00061154 | 0.0 | 0.10 Other | | 0.05118 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 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 : 13103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13103 -410.54124 -410.54124 19.346488 -57.424457 54.784575 60.679346 -410.54124 0 13200 -410.54126 -410.54126 -0.13256384 0.25436658 -0.38011923 -0.27193886 -410.54126 0 13300 -410.54126 -410.54126 -0.12306013 -0.19735866 -0.3970613 0.22523958 -410.54126 0 13400 -410.54126 -410.54126 -0.018640513 -0.053460655 -0.008557934 0.0060970498 -410.54126 0 13500 -410.54126 -410.54126 0.0045218725 0.004641742 0.00017084782 0.0087530276 -410.54126 0 13561 -410.54126 -410.54126 1.8598986e-05 1.5844495e-05 2.6972051e-05 1.2980412e-05 -410.54126 0 Loop time of 0.446033 on 1 procs for 458 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 = -410.541237966 -410.54125866 -410.54125866 Force two-norm initial, final = 0.087099 8.74648e-08 Force max component initial, final = 0.0518929 2.3066e-08 Final line search alpha, max atom move = 1 2.3066e-08 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39063 | 0.39063 | 0.39063 | 0.0 | 87.58 Neigh | 0.0030982 | 0.0030982 | 0.0030982 | 0.0 | 0.69 Comm | 0.012566 | 0.012566 | 0.012566 | 0.0 | 2.82 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.10 Other | | 0.03924 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 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 : 13561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13561 -410.5353 -410.5353 17.908593 -58.684582 52.072721 60.337641 -410.5353 0 13600 -410.53532 -410.53532 0.52017326 1.0880873 -0.27861219 0.75104462 -410.53532 0 13700 -410.53532 -410.53532 -0.57625995 -0.94398061 -0.010865752 -0.77393349 -410.53532 0 13800 -410.53532 -410.53532 -0.02684625 0.026853835 -0.011475625 -0.09591696 -410.53532 0 13900 -410.53532 -410.53532 -0.026882837 -0.011829754 -0.080392521 0.011573765 -410.53532 0 14000 -410.53532 -410.53532 1.3714443e-06 3.1919151e-06 1.0231068e-06 -1.0068901e-07 -410.53532 0 14100 -410.53532 -410.53532 -3.3856916e-08 -4.3930371e-08 -2.5479199e-08 -3.2161177e-08 -410.53532 0 14200 -410.53532 -410.53532 4.0568309e-10 8.2433704e-11 2.5394205e-10 8.806735e-10 -410.53532 0 14215 -410.53532 -410.53532 2.7133833e-09 -1.070626e-09 5.7934018e-10 8.6314356e-09 -410.53532 0 Loop time of 0.616985 on 1 procs for 654 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.535299953 -410.53532026 -410.53532026 Force two-norm initial, final = 0.0863024 7.61153e-12 Force max component initial, final = 0.0516014 7.38157e-12 Final line search alpha, max atom move = 1 7.38157e-12 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54274 | 0.54274 | 0.54274 | 0.0 | 87.97 Neigh | 0.0031199 | 0.0031199 | 0.0031199 | 0.0 | 0.51 Comm | 0.017169 | 0.017169 | 0.017169 | 0.0 | 2.78 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00058579 | 0.00058579 | 0.00058579 | 0.0 | 0.09 Other | | 0.05323 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14215 -410.5293 -410.5293 17.59072 -57.707706 51.126953 59.352915 -410.5293 0 14300 -410.52932 -410.52932 -0.81635717 -0.87891219 -0.81125885 -0.75890047 -410.52932 0 14400 -410.52932 -410.52932 0.0060363723 -0.0035602481 0.020361404 0.001307961 -410.52932 0 14500 -410.52932 -410.52932 9.1817922e-06 0.00010907056 -6.4741018e-05 -1.6784164e-05 -410.52932 0 14600 -410.52932 -410.52932 6.2581296e-06 6.7370031e-06 6.3135385e-06 5.7238471e-06 -410.52932 0 14700 -410.52932 -410.52932 3.5953306e-09 -1.4215329e-09 -4.1643328e-09 1.6371858e-08 -410.52932 0 14702 -410.52932 -410.52932 -1.7030024e-08 -1.2411823e-08 -2.909442e-09 -3.5768806e-08 -410.52932 0 Loop time of 0.50583 on 1 procs for 487 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.52930407 -410.529323476 -410.529323476 Force two-norm initial, final = 0.0848242 3.41331e-11 Force max component initial, final = 0.05076 3.05898e-11 Final line search alpha, max atom move = 1 3.05898e-11 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44202 | 0.44202 | 0.44202 | 0.0 | 87.38 Neigh | 0.003119 | 0.003119 | 0.003119 | 0.0 | 0.62 Comm | 0.01409 | 0.01409 | 0.01409 | 0.0 | 2.79 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.0004847 | 0.0004847 | 0.0004847 | 0.0 | 0.10 Other | | 0.04603 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14702 -410.52326 -410.52326 18.262364 -55.486278 49.918495 60.354876 -410.52326 0 14800 -410.52328 -410.52328 -0.47313449 -0.38934928 -0.91703094 -0.11302323 -410.52328 0 14900 -410.52328 -410.52328 0.19482165 -0.27762093 0.066589287 0.7954966 -410.52328 0 15000 -410.52328 -410.52328 -0.019953611 -0.23102164 0.037195427 0.13396538 -410.52328 0 15100 -410.52328 -410.52328 -0.013658324 0.013702091 0.055507294 -0.11018436 -410.52328 0 15200 -410.52328 -410.52328 1.7895664e-05 -0.00023415193 1.2791764e-05 0.00027504716 -410.52328 0 15300 -410.52328 -410.52328 5.1326812e-08 -9.5884983e-08 7.0674613e-07 -4.5688071e-07 -410.52328 0 15400 -410.52328 -410.52328 -9.4821213e-09 -9.3896333e-09 -5.3463735e-09 -1.3710357e-08 -410.52328 0 15497 -410.52328 -410.52328 3.8076748e-09 2.2109435e-09 4.5190807e-09 4.6930003e-09 -410.52328 0 Loop time of 0.752622 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 = -410.523257326 -410.523277146 -410.523277146 Force two-norm initial, final = 0.0837687 6.14309e-12 Force max component initial, final = 0.0516175 4.01354e-12 Final line search alpha, max atom move = 1 4.01354e-12 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66092 | 0.66092 | 0.66092 | 0.0 | 87.82 Neigh | 0.0048773 | 0.0048773 | 0.0048773 | 0.0 | 0.65 Comm | 0.021145 | 0.021145 | 0.021145 | 0.0 | 2.81 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.02 Modify | 0.00071621 | 0.00071621 | 0.00071621 | 0.0 | 0.10 Other | | 0.06485 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4274 ave 4274 max 4274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 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 : 15497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15497 -410.51719 -410.51719 20.363779 -51.953242 48.967466 64.077114 -410.51719 0 15500 -410.5172 -410.5172 13.592159 3.2835866 0.69675233 36.796137 -410.5172 0 15600 -410.51722 -410.51722 1.3530735 1.4996321 1.3273558 1.2322327 -410.51722 0 15700 -410.51722 -410.51722 0.081529907 -0.24567758 1.1122628 -0.62199554 -410.51722 0 15800 -410.51722 -410.51722 0.0046832983 0.052895559 -0.012293717 -0.026551947 -410.51722 0 15900 -410.51722 -410.51722 0.0029578679 0.012091289 0.0032556558 -0.0064733413 -410.51722 0 15992 -410.51722 -410.51722 0.00075278956 -0.0014286663 0.0027492715 0.00093776353 -410.51722 0 Loop time of 0.472782 on 1 procs for 495 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.517194898 -410.517216989 -410.517216989 Force two-norm initial, final = 0.0839323 2.81923e-06 Force max component initial, final = 0.0548016 2.35127e-06 Final line search alpha, max atom move = 1 2.35127e-06 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41305 | 0.41305 | 0.41305 | 0.0 | 87.36 Neigh | 0.0053997 | 0.0053997 | 0.0053997 | 0.0 | 1.14 Comm | 0.013193 | 0.013193 | 0.013193 | 0.0 | 2.79 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.09 Other | | 0.04061 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4274 ave 4274 max 4274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 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 : 15992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15992 -410.51116 -410.51116 18.722385 -53.227679 48.493959 60.900875 -410.51116 0 16000 -410.51117 -410.51117 3.2583612 5.9737194 -0.86924521 4.6706095 -410.51117 0 16100 -410.51118 -410.51118 0.16931735 0.38143734 0.30096917 -0.17445445 -410.51118 0 16200 -410.51118 -410.51118 0.031206435 -0.01183773 0.036448633 0.069008401 -410.51118 0 16283 -410.51118 -410.51118 -0.026374497 0.0065317802 -0.047366549 -0.038288723 -410.51118 0 Loop time of 0.272952 on 1 procs for 291 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.511159373 -410.511179214 -410.511179214 Force two-norm initial, final = 0.0823714 5.25464e-05 Force max component initial, final = 0.052086 4.05101e-05 Final line search alpha, max atom move = 1 4.05101e-05 Iterations, force evaluations = 291 582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23938 | 0.23938 | 0.23938 | 0.0 | 87.70 Neigh | 0.0023758 | 0.0023758 | 0.0023758 | 0.0 | 0.87 Comm | 0.0075872 | 0.0075872 | 0.0075872 | 0.0 | 2.78 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.03 Modify | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.09 Other | | 0.02326 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 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 : 16283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16283 -410.50515 -410.50515 18.287616 -51.125313 45.848427 60.139735 -410.50515 0 16300 -410.50517 -410.50517 -5.5717442 -4.8829161 -3.6180568 -8.2142598 -410.50517 0 16400 -410.50517 -410.50517 -0.021904607 -0.060658347 -0.0037235794 -0.0013318937 -410.50517 0 16500 -410.50517 -410.50517 -0.00062689416 -0.00067285422 0.00041019817 -0.0016180264 -410.50517 0 16600 -410.50517 -410.50517 -0.00012093904 0.0024900748 -0.0011814118 -0.0016714801 -410.50517 0 16700 -410.50517 -410.50517 1.0525825e-07 1.0630433e-07 1.0659818e-07 1.0287223e-07 -410.50517 0 16800 -410.50517 -410.50517 -2.7306211e-09 -5.8107362e-09 -9.4868807e-10 -1.4324391e-09 -410.50517 0 16884 -410.50517 -410.50517 -1.1135818e-10 -2.1273671e-10 -1.3130099e-09 1.191672e-09 -410.50517 0 Loop time of 0.56828 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 = -410.505148382 -410.505167577 -410.505167577 Force two-norm initial, final = 0.0797993 1.9993e-12 Force max component initial, final = 0.0514357 1.12296e-12 Final line search alpha, max atom move = 1 1.12296e-12 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49954 | 0.49954 | 0.49954 | 0.0 | 87.90 Neigh | 0.0036595 | 0.0036595 | 0.0036595 | 0.0 | 0.64 Comm | 0.015818 | 0.015818 | 0.015818 | 0.0 | 2.78 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00052929 | 0.00052929 | 0.00052929 | 0.0 | 0.09 Other | | 0.04864 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 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 : 16884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16884 -410.49918 -410.49918 19.166669 -47.907916 44.118196 61.289727 -410.49918 0 16900 -410.4992 -410.4992 14.201015 23.048414 27.769927 -8.2152968 -410.4992 0 17000 -410.4992 -410.4992 0.33483397 0.90311782 0.68409724 -0.58271314 -410.4992 0 17100 -410.4992 -410.4992 0.23204803 0.17636447 0.11754827 0.40223134 -410.4992 0 17200 -410.4992 -410.4992 -0.10383471 -0.023792834 -0.37023972 0.082528431 -410.4992 0 17250 -410.4992 -410.4992 0.00026534326 0.0041139748 0.0034433344 -0.0067612794 -410.4992 0 Loop time of 0.352569 on 1 procs for 366 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.49917828 -410.499198061 -410.499198061 Force two-norm initial, final = 0.078319 1.51094e-05 Force max component initial, final = 0.05242 5.78271e-06 Final line search alpha, max atom move = 1 5.78271e-06 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30723 | 0.30723 | 0.30723 | 0.0 | 87.14 Neigh | 0.0046861 | 0.0046861 | 0.0046861 | 0.0 | 1.33 Comm | 0.0099578 | 0.0099578 | 0.0099578 | 0.0 | 2.82 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.02 Modify | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.09 Other | | 0.03028 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 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 : 17250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17250 -410.49328 -410.49328 19.203704 -46.995238 44.22051 60.38584 -410.49328 0 17300 -410.4933 -410.4933 0.19421427 0.17604099 1.0125782 -0.60597637 -410.4933 0 17400 -410.4933 -410.4933 0.10724272 0.060571954 0.14051519 0.12064103 -410.4933 0 17500 -410.4933 -410.4933 0.044994167 0.059998152 0.021233571 0.053750778 -410.4933 0 17600 -410.4933 -410.4933 0.0018740701 0.0046752738 -0.0053188784 0.0062658148 -410.4933 0 17610 -410.4933 -410.4933 0.0090146917 0.0068042223 0.011114487 0.0091253655 -410.4933 0 Loop time of 0.356567 on 1 procs for 360 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 = -410.493281729 -410.493300952 -410.493300952 Force two-norm initial, final = 0.0773902 1.41684e-05 Force max component initial, final = 0.0516477 9.50607e-06 Final line search alpha, max atom move = 1 9.50607e-06 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3123 | 0.3123 | 0.3123 | 0.0 | 87.59 Neigh | 0.0023649 | 0.0023649 | 0.0023649 | 0.0 | 0.66 Comm | 0.0099866 | 0.0099866 | 0.0099866 | 0.0 | 2.80 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.02 Modify | 0.0003283 | 0.0003283 | 0.0003283 | 0.0 | 0.09 Other | | 0.03152 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 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 : 17610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17610 -410.48748 -410.48748 17.884093 -46.343817 42.218606 57.77749 -410.48748 0 17700 -410.48749 -410.48749 0.21282989 0.18883432 0.22794903 0.22170633 -410.48749 0 17800 -410.48749 -410.48749 0.015787551 -0.049149289 0.1892213 -0.092709358 -410.48749 0 17900 -410.48749 -410.48749 -0.01326471 -0.046029315 -0.0043635798 0.010598765 -410.48749 0 18000 -410.48749 -410.48749 1.2859388e-06 -0.0011868746 0.0012727467 -8.2014259e-05 -410.48749 0 18100 -410.48749 -410.48749 4.2601319e-08 4.3284775e-08 6.5101058e-09 7.8009077e-08 -410.48749 0 18200 -410.48749 -410.48749 1.409049e-08 1.5711592e-08 2.3270054e-08 3.2898237e-09 -410.48749 0 18209 -410.48749 -410.48749 -5.1502887e-09 -3.8446552e-09 -8.0521037e-09 -3.5541071e-09 -410.48749 0 Loop time of 0.57981 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 = -410.487476384 -410.487493865 -410.487493865 Force two-norm initial, final = 0.074621 9.36902e-12 Force max component initial, final = 0.0494175 6.88696e-12 Final line search alpha, max atom move = 1 6.88696e-12 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50928 | 0.50928 | 0.50928 | 0.0 | 87.84 Neigh | 0.0037594 | 0.0037594 | 0.0037594 | 0.0 | 0.65 Comm | 0.016053 | 0.016053 | 0.016053 | 0.0 | 2.77 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00056767 | 0.00056767 | 0.00056767 | 0.0 | 0.10 Other | | 0.05004 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 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 : 18209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18209 -410.48176 -410.48176 18.183041 -42.939772 39.471906 58.016989 -410.48176 0 18300 -410.48178 -410.48178 0.23941428 0.18424874 0.44837208 0.085622025 -410.48178 0 18400 -410.48178 -410.48178 0.21831619 0.16016231 0.31781982 0.17696644 -410.48178 0 18500 -410.48178 -410.48178 0.23369037 0.00039688659 0.035999674 0.66467454 -410.48178 0 18600 -410.48178 -410.48178 -0.036032357 -0.038514126 -0.044396668 -0.025186277 -410.48178 0 18614 -410.48178 -410.48178 -0.00052083834 -0.00018017426 -0.0010758359 -0.00030650487 -410.48178 0 Loop time of 0.39441 on 1 procs for 405 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 = -410.481763078 -410.481780546 -410.481780546 Force two-norm initial, final = 0.0721258 3.64206e-06 Force max component initial, final = 0.049623 9.20177e-07 Final line search alpha, max atom move = 1 9.20177e-07 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3451 | 0.3451 | 0.3451 | 0.0 | 87.50 Neigh | 0.0031359 | 0.0031359 | 0.0031359 | 0.0 | 0.80 Comm | 0.011069 | 0.011069 | 0.011069 | 0.0 | 2.81 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.09 Other | | 0.03465 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4280 ave 4280 max 4280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 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 : 18614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18614 -410.47617 -410.47617 17.848656 -41.419537 37.639613 57.325892 -410.47617 0 18700 -410.47619 -410.47619 1.6989131 0.9617036 4.3847625 -0.2497267 -410.47619 0 18800 -410.47619 -410.47619 0.057763146 0.043884874 0.060162272 0.069242292 -410.47619 0 18900 -410.47619 -410.47619 0.14611325 0.26703329 -0.019553269 0.19085973 -410.47619 0 19000 -410.47619 -410.47619 -0.0049602298 -0.0015088887 -0.0089004319 -0.0044713686 -410.47619 0 19100 -410.47619 -410.47619 5.6329532e-06 7.8874443e-06 9.7453275e-06 -7.33912e-07 -410.47619 0 19200 -410.47619 -410.47619 -1.1783434e-08 3.5563795e-09 -3.6324148e-08 -2.5825348e-09 -410.47619 0 19300 -410.47619 -410.47619 -1.8048245e-08 -2.0235405e-08 -1.3962923e-08 -1.9946408e-08 -410.47619 0 19315 -410.47619 -410.47619 2.5145285e-08 2.370577e-08 2.684365e-08 2.4886435e-08 -410.47619 0 Loop time of 0.67703 on 1 procs for 701 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.47616821 -410.476185197 -410.476185197 Force two-norm initial, final = 0.0702884 4.63612e-11 Force max component initial, final = 0.0490326 2.29601e-11 Final line search alpha, max atom move = 1 2.29601e-11 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59586 | 0.59586 | 0.59586 | 0.0 | 88.01 Neigh | 0.0023482 | 0.0023482 | 0.0023482 | 0.0 | 0.35 Comm | 0.01869 | 0.01869 | 0.01869 | 0.0 | 2.76 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00063586 | 0.00063586 | 0.00063586 | 0.0 | 0.09 Other | | 0.05937 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4280 ave 4280 max 4280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 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 : 19315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19315 -410.47071 -410.47071 16.009678 -41.867829 36.42596 53.470902 -410.47071 0 19400 -410.47073 -410.47073 0.81363279 -0.34284569 0.70876489 2.0749792 -410.47073 0 19500 -410.47073 -410.47073 -0.20298707 -0.4262861 -0.16274623 -0.019928889 -410.47073 0 19600 -410.47073 -410.47073 0.064868384 0.30658449 0.059322763 -0.17130211 -410.47073 0 19700 -410.47073 -410.47073 0.0085754363 0.014123645 0.013040043 -0.0014373794 -410.47073 0 19800 -410.47073 -410.47073 1.7405099e-06 -2.0237987e-06 -6.6995025e-06 1.3944831e-05 -410.47073 0 19900 -410.47073 -410.47073 -6.3851822e-07 -1.0080106e-06 -4.9975854e-07 -4.0778556e-07 -410.47073 0 19918 -410.47073 -410.47073 1.2723694e-10 1.0879617e-08 1.8073834e-10 -1.0678645e-08 -410.47073 0 Loop time of 0.56942 on 1 procs for 603 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.470714514 -410.470729357 -410.470729357 Force two-norm initial, final = 0.0675111 1.55436e-11 Force max component initial, final = 0.0457359 9.30622e-12 Final line search alpha, max atom move = 1 9.30622e-12 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50106 | 0.50106 | 0.50106 | 0.0 | 87.99 Neigh | 0.0027671 | 0.0027671 | 0.0027671 | 0.0 | 0.49 Comm | 0.015616 | 0.015616 | 0.015616 | 0.0 | 2.74 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00053668 | 0.00053668 | 0.00053668 | 0.0 | 0.09 Other | | 0.04933 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4280 ave 4280 max 4280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 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 : 19918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19918 -410.4654 -410.4654 16.832971 -38.04395 35.352459 53.190404 -410.4654 0 20000 -410.46542 -410.46542 -0.068241191 -0.10768408 0.38713412 -0.48417361 -410.46542 0 20100 -410.46542 -410.46542 -0.0085886553 -0.0071839363 -0.0078181997 -0.01076383 -410.46542 0 20144 -410.46542 -410.46542 -0.00058219418 -0.0015961926 -0.0016169877 0.0014665977 -410.46542 0 Loop time of 0.223918 on 1 procs for 226 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.465403961 -410.465418332 -410.465418332 Force two-norm initial, final = 0.0652009 3.20665e-06 Force max component initial, final = 0.0454966 1.38309e-06 Final line search alpha, max atom move = 1 1.38309e-06 Iterations, force evaluations = 226 452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19468 | 0.19468 | 0.19468 | 0.0 | 86.94 Neigh | 0.0031967 | 0.0031967 | 0.0031967 | 0.0 | 1.43 Comm | 0.006391 | 0.006391 | 0.006391 | 0.0 | 2.85 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.02 Modify | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.10 Other | | 0.0194 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4280 ave 4280 max 4280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 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 : 20144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20144 -410.46025 -410.46025 17.303221 -34.684653 33.415114 53.179203 -410.46025 0 20200 -410.46026 -410.46026 0.045865355 -0.43543721 0.11393159 0.45910168 -410.46026 0 20300 -410.46026 -410.46026 -0.17202788 -0.094968791 -0.27068206 -0.15043279 -410.46026 0 20400 -410.46026 -410.46026 -0.050804042 -0.15232743 0.095676444 -0.095761136 -410.46026 0 20500 -410.46026 -410.46026 -0.044383544 -0.67791407 0.32098928 0.22377416 -410.46026 0 20600 -410.46026 -410.46026 6.2353269e-06 -0.022350353 0.015724663 0.0066443958 -410.46026 0 20616 -410.46026 -410.46026 0.00051712834 0.00033815754 0.00027248707 0.00094074043 -410.46026 0 Loop time of 0.437774 on 1 procs for 472 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.460246404 -410.460260766 -410.460260766 Force two-norm initial, final = 0.0630431 1.37753e-06 Force max component initial, final = 0.0454876 8.04666e-07 Final line search alpha, max atom move = 1 8.04666e-07 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38504 | 0.38504 | 0.38504 | 0.0 | 87.95 Neigh | 0.0031648 | 0.0031648 | 0.0031648 | 0.0 | 0.72 Comm | 0.012032 | 0.012032 | 0.012032 | 0.0 | 2.75 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00041008 | 0.00041008 | 0.00041008 | 0.0 | 0.09 Other | | 0.03705 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4280 ave 4280 max 4280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 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 : 20616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20616 -410.45528 -410.45528 15.553978 -34.631472 31.790809 49.502597 -410.45528 0 20700 -410.45529 -410.45529 0.51725604 -0.12997053 1.0714508 0.6102879 -410.45529 0 20800 -410.45529 -410.45529 0.286841 0.31392047 0.1201208 0.42648171 -410.45529 0 20900 -410.45529 -410.45529 0.26944489 0.2211559 0.32240712 0.26477167 -410.45529 0 21000 -410.45529 -410.45529 0.00069597239 0.0088109043 -0.028273493 0.021550506 -410.45529 0 21100 -410.45529 -410.45529 -0.0005956801 0.001273655 -0.00023718258 -0.0028235127 -410.45529 0 21200 -410.45529 -410.45529 0.00011414432 7.571446e-05 0.0001282706 0.00013844789 -410.45529 0 21300 -410.45529 -410.45529 -3.8478696e-07 -1.2709375e-07 -1.0141957e-06 -1.3071427e-08 -410.45529 0 21346 -410.45529 -410.45529 1.6915119e-09 -9.8904709e-09 -4.4765207e-09 1.9441527e-08 -410.45529 0 Loop time of 0.725236 on 1 procs for 730 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.4552754 -410.455287829 -410.455287829 Force two-norm initial, final = 0.0599193 3.10756e-11 Force max component initial, final = 0.0423433 1.66296e-11 Final line search alpha, max atom move = 1 1.66296e-11 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63683 | 0.63683 | 0.63683 | 0.0 | 87.81 Neigh | 0.0031707 | 0.0031707 | 0.0031707 | 0.0 | 0.44 Comm | 0.020204 | 0.020204 | 0.020204 | 0.0 | 2.79 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00074029 | 0.00074029 | 0.00074029 | 0.0 | 0.10 Other | | 0.06414 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4287 ave 4287 max 4287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 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 : 21346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21346 -410.45049 -410.45049 14.307327 -33.302505 30.117433 46.107053 -410.45049 0 21400 -410.4505 -410.4505 -0.45747796 -1.8776927 0.60293637 -0.097677559 -410.4505 0 21500 -410.4505 -410.4505 -0.07112757 -0.1058453 -0.05872035 -0.048817062 -410.4505 0 21597 -410.4505 -410.4505 -0.0024391487 0.00052844779 -0.0037206824 -0.0041252114 -410.4505 0 Loop time of 0.24883 on 1 procs for 251 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.450490887 -410.450501689 -410.450501689 Force two-norm initial, final = 0.056454 4.82265e-06 Force max component initial, final = 0.0394393 3.52861e-06 Final line search alpha, max atom move = 1 3.52861e-06 Iterations, force evaluations = 251 502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2164 | 0.2164 | 0.2164 | 0.0 | 86.97 Neigh | 0.0034652 | 0.0034652 | 0.0034652 | 0.0 | 1.39 Comm | 0.0070312 | 0.0070312 | 0.0070312 | 0.0 | 2.83 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.02 Modify | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.09 Other | | 0.02167 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4279 ave 4279 max 4279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 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 : 21597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21597 -410.44589 -410.44589 15.095688 -29.208886 28.755471 45.740481 -410.44589 0 21600 -410.44589 -410.44589 11.856196 5.6933755 1.3117633 28.563448 -410.44589 0 21700 -410.4459 -410.4459 0.019364435 0.010485707 0.020739776 0.02686782 -410.4459 0 21800 -410.4459 -410.4459 -0.0011780974 -0.00084906834 -0.0018552286 -0.00082999513 -410.4459 0 21900 -410.4459 -410.4459 -2.2839123e-05 -3.7472839e-05 -7.7334064e-06 -2.3311123e-05 -410.4459 0 22000 -410.4459 -410.4459 -1.0862739e-08 5.4252438e-08 3.7138592e-09 -9.0554515e-08 -410.4459 0 22100 -410.4459 -410.4459 4.5751865e-09 -1.7969062e-09 -3.3318492e-09 1.8854315e-08 -410.4459 0 22177 -410.4459 -410.4459 4.2627543e-09 7.3653973e-09 5.7840769e-09 -3.6121126e-10 -410.4459 0 Loop time of 0.565566 on 1 procs for 580 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.445889623 -410.445900269 -410.445900269 Force two-norm initial, final = 0.0539922 8.65979e-12 Force max component initial, final = 0.0391262 6.30055e-12 Final line search alpha, max atom move = 1 6.30055e-12 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49775 | 0.49775 | 0.49775 | 0.0 | 88.01 Neigh | 0.0023816 | 0.0023816 | 0.0023816 | 0.0 | 0.42 Comm | 0.015631 | 0.015631 | 0.015631 | 0.0 | 2.76 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00057554 | 0.00057554 | 0.00057554 | 0.0 | 0.10 Other | | 0.04913 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4279 ave 4279 max 4279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 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 : 22177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22177 -410.4415 -410.4415 15.962104 -25.228384 27.383057 45.731639 -410.4415 0 22200 -410.44151 -410.44151 -2.5723443 -1.0845048 -7.5263765 0.89384831 -410.44151 0 22300 -410.44151 -410.44151 -0.5046989 -1.428124 -1.4484079 1.3624352 -410.44151 0 22400 -410.44151 -410.44151 0.22839547 0.10616302 0.31895937 0.26006402 -410.44151 0 22500 -410.44151 -410.44151 -0.13507665 -0.25665567 -0.050006038 -0.098568236 -410.44151 0 22600 -410.44151 -410.44151 0.0063510647 0.0091448898 0.004148479 0.0057598253 -410.44151 0 22661 -410.44151 -410.44151 5.6603347e-08 -0.00031391715 0.00042580646 -0.00011171951 -410.44151 0 Loop time of 0.447312 on 1 procs for 484 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.44149605 -410.441506892 -410.441506892 Force two-norm initial, final = 0.0520004 4.66558e-07 Force max component initial, final = 0.0391191 3.64238e-07 Final line search alpha, max atom move = 1 3.64238e-07 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39457 | 0.39457 | 0.39457 | 0.0 | 88.21 Neigh | 0.0019751 | 0.0019751 | 0.0019751 | 0.0 | 0.44 Comm | 0.012236 | 0.012236 | 0.012236 | 0.0 | 2.74 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00042462 | 0.00042462 | 0.00042462 | 0.0 | 0.09 Other | | 0.03802 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4279 ave 4279 max 4279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 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 : 22661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22661 -410.43733 -410.43733 12.153138 -27.140025 24.711482 38.887958 -410.43733 0 22700 -410.43734 -410.43734 -0.79485986 -3.0323865 -1.9918478 2.6396547 -410.43734 0 22800 -410.43734 -410.43734 -0.90761619 -0.31398156 -1.0177593 -1.3911077 -410.43734 0 22900 -410.43734 -410.43734 -0.25570392 -0.28142083 -0.60113453 0.11544359 -410.43734 0 23000 -410.43734 -410.43734 -0.052895334 -0.19509296 -0.095048719 0.13145567 -410.43734 0 23100 -410.43734 -410.43734 -0.021015302 -0.021166501 -0.017376369 -0.024503036 -410.43734 0 23200 -410.43734 -410.43734 9.6430711e-05 0.0016765824 0.0057169554 -0.0071042458 -410.43734 0 23300 -410.43734 -410.43734 0.00027887313 0.00011997021 0.000325641 0.00039100818 -410.43734 0 23348 -410.43734 -410.43734 6.7040427e-05 8.843328e-05 0.0001110352 1.6528017e-06 -410.43734 0 Loop time of 0.687185 on 1 procs for 687 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 = -410.437330019 -410.437337724 -410.437337724 Force two-norm initial, final = 0.0469429 1.29793e-07 Force max component initial, final = 0.0332654 9.49811e-08 Final line search alpha, max atom move = 1 9.49811e-08 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60307 | 0.60307 | 0.60307 | 0.0 | 87.76 Neigh | 0.0037031 | 0.0037031 | 0.0037031 | 0.0 | 0.54 Comm | 0.019094 | 0.019094 | 0.019094 | 0.0 | 2.78 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00064182 | 0.00064182 | 0.00064182 | 0.0 | 0.09 Other | | 0.06056 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4279 ave 4279 max 4279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 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 : 23348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23348 -410.43337 -410.43337 11.697239 -24.707362 22.227348 37.571731 -410.43337 0 23400 -410.43337 -410.43337 -0.26254361 -0.30276322 -0.20144789 -0.28341971 -410.43337 0 23500 -410.43337 -410.43337 -0.0041453137 -0.0047267352 -0.00038831325 -0.0073208928 -410.43337 0 23600 -410.43337 -410.43337 -0.0078110426 -0.05440924 0.016312598 0.014663513 -410.43337 0 23700 -410.43337 -410.43337 -0.0010703515 0.00083386464 0.00085297349 -0.0048978927 -410.43337 0 23763 -410.43337 -410.43337 8.9435303e-05 0.00011392767 4.6139832e-05 0.0001082384 -410.43337 0 Loop time of 0.402387 on 1 procs for 415 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.433365486 -410.433372547 -410.433372547 Force two-norm initial, final = 0.0440683 3.93064e-07 Force max component initial, final = 0.0321398 9.74592e-08 Final line search alpha, max atom move = 1 9.74592e-08 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35356 | 0.35356 | 0.35356 | 0.0 | 87.87 Neigh | 0.0019619 | 0.0019619 | 0.0019619 | 0.0 | 0.49 Comm | 0.011184 | 0.011184 | 0.011184 | 0.0 | 2.78 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.02 Modify | 0.00041842 | 0.00041842 | 0.00041842 | 0.0 | 0.10 Other | | 0.03519 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4279 ave 4279 max 4279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23763 -410.42976 -410.42976 45.527239 52.427215 27.8314 56.323101 -410.42976 0 23800 -410.42978 -410.42978 0.91801863 -0.071314436 2.7308609 0.094509404 -410.42978 0 23900 -410.42978 -410.42978 -0.073773852 -0.58712766 0.09323192 0.27257418 -410.42978 0 24000 -410.42978 -410.42978 -0.1210363 -0.28777546 0.07340165 -0.14873508 -410.42978 0 24100 -410.42978 -410.42978 -0.13333492 -0.30042948 0.04215738 -0.14173267 -410.42978 0 24200 -410.42978 -410.42978 9.9140775e-06 0.00079560498 2.6952549e-05 -0.00079281529 -410.42978 0 24300 -410.42978 -410.42978 4.6345016e-07 7.7371723e-07 1.9630863e-07 4.2032462e-07 -410.42978 0 24400 -410.42978 -410.42978 6.1927607e-11 -1.1272548e-08 7.9287104e-08 -6.7828773e-08 -410.42978 0 24497 -410.42978 -410.42978 -1.775688e-10 2.892118e-10 1.1364068e-09 -1.958325e-09 -410.42978 0 Loop time of 0.726121 on 1 procs for 734 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.429764452 -410.429781957 -410.429781957 Force two-norm initial, final = 0.0717695 2.42079e-12 Force max component initial, final = 0.0481806 1.67524e-12 Final line search alpha, max atom move = 1 1.67524e-12 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63626 | 0.63626 | 0.63626 | 0.0 | 87.62 Neigh | 0.0051146 | 0.0051146 | 0.0051146 | 0.0 | 0.70 Comm | 0.020272 | 0.020272 | 0.020272 | 0.0 | 2.79 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00067973 | 0.00067973 | 0.00067973 | 0.0 | 0.09 Other | | 0.06366 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 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 : 24497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24497 -410.42657 -410.42657 20.199768 1.5547434 21.324164 37.720395 -410.42657 0 24500 -410.42658 -410.42658 21.800795 22.161086 14.379673 28.861625 -410.42658 0 24600 -410.42658 -410.42658 0.40925219 0.59037095 -0.01758046 0.65496608 -410.42658 0 24700 -410.42658 -410.42658 0.25571192 -0.1047092 0.62667186 0.24517311 -410.42658 0 24800 -410.42658 -410.42658 0.19404976 0.44847923 0.10583991 0.027830135 -410.42658 0 24900 -410.42658 -410.42658 -0.0044433535 -0.0058923781 -0.0051467801 -0.0022909023 -410.42658 0 25000 -410.42658 -410.42658 1.3744184e-05 4.2402705e-05 -3.2316613e-05 3.1146461e-05 -410.42658 0 25051 -410.42658 -410.42658 3.7739466e-06 3.1969501e-06 3.3982329e-06 4.7266567e-06 -410.42658 0 Loop time of 0.539722 on 1 procs for 554 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 = -410.426574298 -410.426581083 -410.426581083 Force two-norm initial, final = 0.0384374 5.76864e-09 Force max component initial, final = 0.0322684 4.04348e-09 Final line search alpha, max atom move = 1 4.04348e-09 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47595 | 0.47595 | 0.47595 | 0.0 | 88.18 Neigh | 0.001132 | 0.001132 | 0.001132 | 0.0 | 0.21 Comm | 0.014905 | 0.014905 | 0.014905 | 0.0 | 2.76 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.000525 | 0.000525 | 0.000525 | 0.0 | 0.10 Other | | 0.04711 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25051 -410.42362 -410.42362 3.3502984 -32.818987 16.897811 25.972071 -410.42362 0 25100 -410.42362 -410.42362 -0.047805553 -0.61652921 -0.23198302 0.70509557 -410.42362 0 25147 -410.42362 -410.42362 -0.013384215 -0.016651333 -0.020400155 -0.0031011586 -410.42362 0 Loop time of 0.0895729 on 1 procs for 96 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 = -410.423615892 -410.423619344 -410.423619344 Force two-norm initial, final = 0.0391907 5.14016e-05 Force max component initial, final = 0.0280758 1.74517e-05 Final line search alpha, max atom move = 1 1.74517e-05 Iterations, force evaluations = 96 192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.078648 | 0.078648 | 0.078648 | 0.0 | 87.80 Neigh | 0.00082827 | 0.00082827 | 0.00082827 | 0.0 | 0.92 Comm | 0.0025289 | 0.0025289 | 0.0025289 | 0.0 | 2.82 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.04 Modify | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.09 Other | | 0.007453 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 2 Dangerous builds = 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 : 25147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25147 -410.42093 -410.42093 33.871987 38.186068 20.944171 42.485721 -410.42093 0 25200 -410.42094 -410.42094 8.6441421 5.9616762 7.9640411 12.006709 -410.42094 0 25300 -410.42094 -410.42094 0.069867874 0.032467755 -0.14039672 0.31753258 -410.42094 0 25400 -410.42094 -410.42094 0.11269122 0.037877369 0.21836686 0.081829439 -410.42094 0 25429 -410.42094 -410.42094 -0.061014949 -0.062480852 0.0061567844 -0.12672078 -410.42094 0 Loop time of 0.276491 on 1 procs for 282 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.420926103 -410.4209374 -410.4209374 Force two-norm initial, final = 0.0535611 0.000136989 Force max component initial, final = 0.0363456 0.000108408 Final line search alpha, max atom move = 1 0.000108408 Iterations, force evaluations = 282 564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24125 | 0.24125 | 0.24125 | 0.0 | 87.25 Neigh | 0.0027382 | 0.0027382 | 0.0027382 | 0.0 | 0.99 Comm | 0.0078359 | 0.0078359 | 0.0078359 | 0.0 | 2.83 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.02 Modify | 0.00027156 | 0.00027156 | 0.00027156 | 0.0 | 0.10 Other | | 0.02434 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4286 ave 4286 max 4286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25429 -410.41869 -410.41869 29.868794 34.061551 17.967691 37.577139 -410.41869 0 25500 -410.4187 -410.4187 -0.63200195 -0.43980454 -0.74789541 -0.70830591 -410.4187 0 25600 -410.4187 -410.4187 0.061107268 0.34428475 0.14666739 -0.30763034 -410.4187 0 25700 -410.4187 -410.4187 -0.14249709 -0.25084108 -0.1187006 -0.057949594 -410.4187 0 25800 -410.4187 -410.4187 -0.1019944 -0.044678886 -0.2053597 -0.055944601 -410.4187 0 25900 -410.4187 -410.4187 1.7366799e-06 -8.0685765e-05 -8.501109e-05 0.00017090689 -410.4187 0 26000 -410.4187 -410.4187 -1.21736e-06 -3.6393873e-06 -2.0805982e-06 2.0679054e-06 -410.4187 0 26100 -410.4187 -410.4187 1.5744789e-08 3.143999e-08 -3.2673775e-08 4.8468152e-08 -410.4187 0 26184 -410.4187 -410.4187 6.1257818e-09 2.2150749e-08 1.4565742e-09 -5.2299776e-09 -410.4187 0 Loop time of 0.744344 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 = -410.418692557 -410.418701322 -410.418701322 Force two-norm initial, final = 0.0473839 1.96746e-11 Force max component initial, final = 0.0321473 1.895e-11 Final line search alpha, max atom move = 1 1.895e-11 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65555 | 0.65555 | 0.65555 | 0.0 | 88.07 Neigh | 0.00156 | 0.00156 | 0.00156 | 0.0 | 0.21 Comm | 0.020602 | 0.020602 | 0.020602 | 0.0 | 2.77 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00066757 | 0.00066757 | 0.00066757 | 0.0 | 0.09 Other | | 0.06585 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4286 ave 4286 max 4286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26184 -410.41677 -410.41677 4.0634847 -20.144989 12.429562 19.905882 -410.41677 0 26200 -410.41677 -410.41677 -0.45197489 1.7321944 2.417785 -5.5059041 -410.41677 0 26300 -410.41677 -410.41677 -0.086835259 -0.14555525 -0.15020363 0.035253096 -410.41677 0 26400 -410.41677 -410.41677 -2.1857523e-05 9.9369798e-05 0.00020184997 -0.00036679234 -410.41677 0 26500 -410.41677 -410.41677 -8.8693601e-06 -5.4671224e-06 -1.0888302e-05 -1.0252656e-05 -410.41677 0 26600 -410.41677 -410.41677 -1.1114476e-07 4.9819051e-07 -8.3281204e-07 1.1872411e-09 -410.41677 0 26700 -410.41677 -410.41677 -1.318527e-08 -4.4797662e-10 -4.3449877e-08 4.3420423e-09 -410.41677 0 26800 -410.41677 -410.41677 5.5400781e-09 2.5868104e-09 6.7942292e-09 7.2391947e-09 -410.41677 0 26830 -410.41677 -410.41677 6.4522088e-10 3.2811862e-11 1.1559014e-09 7.4694942e-10 -410.41677 0 Loop time of 0.620564 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 = -410.416765025 -410.416767043 -410.416767043 Force two-norm initial, final = 0.0269483 2.16107e-12 Force max component initial, final = 0.0172344 9.88893e-13 Final line search alpha, max atom move = 1 9.88893e-13 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54807 | 0.54807 | 0.54807 | 0.0 | 88.32 Neigh | 0.000772 | 0.000772 | 0.000772 | 0.0 | 0.12 Comm | 0.017185 | 0.017185 | 0.017185 | 0.0 | 2.77 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00056291 | 0.00056291 | 0.00056291 | 0.0 | 0.09 Other | | 0.05386 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4285 ave 4285 max 4285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26830 -410.41507 -410.41507 6.3605689 -11.661191 11.720439 19.022459 -410.41507 0 26900 -410.41508 -410.41508 0.13733452 -0.018950709 -0.41656248 0.84751674 -410.41508 0 27000 -410.41508 -410.41508 0.056109378 0.13402755 -0.048230098 0.082530683 -410.41508 0 27100 -410.41508 -410.41508 0.0055094198 0.0073176431 0.0057649044 0.0034457119 -410.41508 0 27200 -410.41508 -410.41508 -1.3681577e-05 1.2559755e-05 -2.0251658e-05 -3.3352829e-05 -410.41508 0 27300 -410.41508 -410.41508 -7.5568183e-09 -3.3391478e-08 5.860163e-09 4.86086e-09 -410.41508 0 27346 -410.41508 -410.41508 3.6488926e-08 3.5436578e-08 6.841043e-08 5.619771e-09 -410.41508 0 Loop time of 0.484436 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 = -410.41507392 -410.415075762 -410.415075762 Force two-norm initial, final = 0.0221383 6.62793e-11 Force max component initial, final = 0.0162741 5.85267e-11 Final line search alpha, max atom move = 1 5.85267e-11 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42702 | 0.42702 | 0.42702 | 0.0 | 88.15 Neigh | 0.0015979 | 0.0015979 | 0.0015979 | 0.0 | 0.33 Comm | 0.013462 | 0.013462 | 0.013462 | 0.0 | 2.78 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00046945 | 0.00046945 | 0.00046945 | 0.0 | 0.10 Other | | 0.0418 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4285 ave 4285 max 4285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27346 -410.41363 -410.41363 5.6404546 -8.3870942 8.0770379 17.23142 -410.41363 0 27400 -410.41363 -410.41363 -0.010218042 -1.0812757 0.82243066 0.22819087 -410.41363 0 27500 -410.41363 -410.41363 0.022365871 0.020055269 0.027843944 0.019198398 -410.41363 0 27520 -410.41363 -410.41363 -0.012226054 0.0063920468 -0.0043546946 -0.038715513 -410.41363 0 Loop time of 0.177955 on 1 procs for 174 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.413629583 -410.413630934 -410.413630934 Force two-norm initial, final = 0.0183123 3.38937e-05 Force max component initial, final = 0.0147419 3.3122e-05 Final line search alpha, max atom move = 1 3.3122e-05 Iterations, force evaluations = 174 348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15479 | 0.15479 | 0.15479 | 0.0 | 86.98 Neigh | 0.0019991 | 0.0019991 | 0.0019991 | 0.0 | 1.12 Comm | 0.0050344 | 0.0050344 | 0.0050344 | 0.0 | 2.83 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.02 Modify | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.10 Other | | 0.01592 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4285 ave 4285 max 4285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27520 -410.41244 -410.41244 3.2594605 -8.4372935 6.2034631 12.012212 -410.41244 0 27600 -410.41244 -410.41244 0.017595613 0.014419723 0.031044746 0.0073223705 -410.41244 0 27634 -410.41244 -410.41244 0.024435297 -0.0029956081 0.02152133 0.054780168 -410.41244 0 Loop time of 0.113346 on 1 procs for 114 steps with 116 atoms 102.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.412437647 -410.412438346 -410.412438346 Force two-norm initial, final = 0.0139736 6.76186e-05 Force max component initial, final = 0.0102768 4.6866e-05 Final line search alpha, max atom move = 1 4.6866e-05 Iterations, force evaluations = 114 228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.099184 | 0.099184 | 0.099184 | 0.0 | 87.51 Neigh | 0.00077009 | 0.00077009 | 0.00077009 | 0.0 | 0.68 Comm | 0.0031943 | 0.0031943 | 0.0031943 | 0.0 | 2.82 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.02 Modify | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.10 Other | | 0.01006 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4293 ave 4293 max 4293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27634 -410.4115 -410.4115 1.1211325 -8.4752656 4.4286532 7.4100099 -410.4115 0 27697 -410.4115 -410.4115 -0.15527556 -0.11078595 -0.18130494 -0.1737358 -410.4115 0 Loop time of 0.0656941 on 1 procs for 63 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 = -410.411497585 -410.411497849 -410.411497849 Force two-norm initial, final = 0.0104962 0.000243519 Force max component initial, final = 0.00725087 0.000155112 Final line search alpha, max atom move = 1 0.000155112 Iterations, force evaluations = 63 126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057864 | 0.057864 | 0.057864 | 0.0 | 88.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018566 | 0.0018566 | 0.0018566 | 0.0 | 2.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.09 Other | | 0.005917 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4286 ave 4286 max 4286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27697 -410.41081 -410.41081 3.0862528 -2.1899958 3.2024023 8.2463518 -410.41081 0 27700 -410.41081 -410.41081 4.551 4.1627374 0.26496537 9.2252971 -410.41081 0 27800 -410.41081 -410.41081 -0.050342028 0.0085318725 -0.021426795 -0.13813116 -410.41081 0 27900 -410.41081 -410.41081 -0.0010702631 -0.00034743574 0.00082585339 -0.003689207 -410.41081 0 27907 -410.41081 -410.41081 0.0024796148 0.0043033523 0.00042995287 0.0027055394 -410.41081 0 Loop time of 0.204676 on 1 procs for 210 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.410808932 -410.410809354 -410.410809354 Force two-norm initial, final = 0.00814253 4.98808e-06 Force max component initial, final = 0.00705503 3.68168e-06 Final line search alpha, max atom move = 1 3.68168e-06 Iterations, force evaluations = 210 420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18072 | 0.18072 | 0.18072 | 0.0 | 88.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0056863 | 0.0056863 | 0.0056863 | 0.0 | 2.78 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.03 Modify | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.13 Other | | 0.01795 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4286 ave 4286 max 4286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27907 -410.41038 -410.41038 3.3591308 1.5406992 1.6554426 6.8812506 -410.41038 0 28000 -410.41038 -410.41038 -0.0059188 -0.00088677241 -0.0047791428 -0.012090485 -410.41038 0 28100 -410.41038 -410.41038 -0.0086239416 -0.0084704555 -0.0061069572 -0.011294412 -410.41038 0 28200 -410.41038 -410.41038 -7.5750819e-06 5.7628933e-05 -0.00010042643 2.0072249e-05 -410.41038 0 28300 -410.41038 -410.41038 -9.9399796e-07 -4.0621238e-06 2.3873479e-06 -1.307218e-06 -410.41038 0 28400 -410.41038 -410.41038 5.6713772e-11 -1.6984589e-09 1.3620348e-09 5.0656535e-10 -410.41038 0 28478 -410.41038 -410.41038 -3.918322e-09 1.8190163e-10 -5.6979082e-09 -6.2389596e-09 -410.41038 0 Loop time of 0.547559 on 1 procs for 571 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.410376205 -410.410376536 -410.410376536 Force two-norm initial, final = 0.00654649 7.29207e-12 Force max component initial, final = 0.00588716 5.33765e-12 Final line search alpha, max atom move = 1 5.33765e-12 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48447 | 0.48447 | 0.48447 | 0.0 | 88.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014924 | 0.014924 | 0.014924 | 0.0 | 2.73 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.01 Modify | 0.00050807 | 0.00050807 | 0.00050807 | 0.0 | 0.09 Other | | 0.04757 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28478 -410.4102 -410.4102 -1.0177503 -1.4899199 -0.67052513 -0.89280571 -410.4102 0 28500 -410.4102 -410.4102 -0.013557217 -0.033976557 -0.099593501 0.092898406 -410.4102 0 28600 -410.4102 -410.4102 -0.022136797 -0.019723929 0.21237112 -0.25905758 -410.4102 0 28700 -410.4102 -410.4102 0.005322286 0.011886665 0.0041127207 -3.2527688e-05 -410.4102 0 28800 -410.4102 -410.4102 0.00089248634 0.00078480477 0.0023667017 -0.0004740474 -410.4102 0 28900 -410.4102 -410.4102 1.5184402e-06 7.1795756e-06 -4.626756e-06 2.0025011e-06 -410.4102 0 29000 -410.4102 -410.4102 -2.4077064e-09 -3.2800797e-09 8.1144604e-10 -4.7544855e-09 -410.4102 0 29024 -410.4102 -410.4102 -8.3796252e-09 -1.0968109e-08 -3.5336039e-09 -1.0637163e-08 -410.4102 0 Loop time of 0.498047 on 1 procs for 546 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.410201945 -410.41020217 -410.41020217 Force two-norm initial, final = 0.00253196 1.35693e-11 Force max component initial, final = 0.00127468 9.38364e-12 Final line search alpha, max atom move = 1 9.38364e-12 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44167 | 0.44167 | 0.44167 | 0.0 | 88.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013427 | 0.013427 | 0.013427 | 0.0 | 2.70 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00048065 | 0.00048065 | 0.00048065 | 0.0 | 0.10 Other | | 0.04237 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29024 -410.41028 -410.41028 -0.031956849 3.2825638 -2.1722649 -1.2061695 -410.41028 0 29100 -410.41028 -410.41028 -0.0034638082 -0.01679193 0.028097015 -0.021696509 -410.41028 0 29200 -410.41028 -410.41028 6.8670623e-05 0.0087811108 -0.011153847 0.0025787477 -410.41028 0 29300 -410.41028 -410.41028 0.00020336388 -0.00026003046 0.0010361767 -0.00016605455 -410.41028 0 29368 -410.41028 -410.41028 -7.6890428e-06 -7.4225911e-05 -1.8793356e-05 6.9952139e-05 -410.41028 0 Loop time of 0.327882 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 = -410.410281639 -410.410281829 -410.410281829 Force two-norm initial, final = 0.00397994 1.11111e-07 Force max component initial, final = 0.00280836 6.35029e-08 Final line search alpha, max atom move = 1 6.35029e-08 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2904 | 0.2904 | 0.2904 | 0.0 | 88.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0089061 | 0.0089061 | 0.0089061 | 0.0 | 2.72 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.01 Modify | 0.0003233 | 0.0003233 | 0.0003233 | 0.0 | 0.10 Other | | 0.02821 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4286 ave 4286 max 4286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29368 -410.41062 -410.41062 1.6810742 9.2455282 -3.2880895 -0.91421609 -410.41062 0 29400 -410.41062 -410.41062 0.4449732 0.34249997 0.54950251 0.44291712 -410.41062 0 29500 -410.41062 -410.41062 0.041203958 0.037999863 0.047915176 0.037696835 -410.41062 0 29600 -410.41062 -410.41062 0.00101155 0.0019506022 -0.0030069213 0.0040909691 -410.41062 0 29700 -410.41062 -410.41062 -0.00088922362 -0.00096739075 -0.0015133396 -0.00018694053 -410.41062 0 29800 -410.41062 -410.41062 -3.4715884e-07 -3.4233411e-07 -3.3442343e-07 -3.6471898e-07 -410.41062 0 29900 -410.41062 -410.41062 3.356034e-08 4.6303506e-08 5.8217803e-08 -3.8402889e-09 -410.41062 0 30000 -410.41062 -410.41062 -1.1619944e-09 8.742554e-09 -9.6019205e-09 -2.6266167e-09 -410.41062 0 30100 -410.41062 -410.41062 2.0925404e-09 1.3268104e-09 1.8492602e-09 3.1015508e-09 -410.41062 0 30149 -410.41062 -410.41062 2.6363737e-09 2.4843251e-09 3.6467263e-09 1.7780697e-09 -410.41062 0 Loop time of 0.757601 on 1 procs for 781 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.410615132 -410.410615266 -410.410615266 Force two-norm initial, final = 0.00855415 4.25101e-12 Force max component initial, final = 0.00790989 3.11993e-12 Final line search alpha, max atom move = 1 3.11993e-12 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66943 | 0.66943 | 0.66943 | 0.0 | 88.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020906 | 0.020906 | 0.020906 | 0.0 | 2.76 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00077558 | 0.00077558 | 0.00077558 | 0.0 | 0.10 Other | | 0.06636 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4279 ave 4279 max 4279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30149 -410.4112 -410.4112 -1.8319438 7.8636757 -5.3914634 -7.9680438 -410.4112 0 30200 -410.4112 -410.4112 -0.032036491 -0.059833709 -0.026637835 -0.0096379288 -410.4112 0 30300 -410.4112 -410.4112 -0.0083350323 -0.081401725 0.048961436 0.0074351917 -410.4112 0 30400 -410.4112 -410.4112 -0.0050821454 -0.037764274 0.0098684892 0.012649348 -410.4112 0 30457 -410.4112 -410.4112 0.00026617556 0.00085309318 0.00071371892 -0.0007682854 -410.4112 0 Loop time of 0.286239 on 1 procs for 308 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 = -410.411198283 -410.411198842 -410.411198842 Force two-norm initial, final = 0.0110517 2.21878e-06 Force max component initial, final = 0.00681697 7.29849e-07 Final line search alpha, max atom move = 1 7.29849e-07 Iterations, force evaluations = 308 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25381 | 0.25381 | 0.25381 | 0.0 | 88.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0078306 | 0.0078306 | 0.0078306 | 0.0 | 2.74 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.02 Modify | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.09 Other | | 0.02428 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4279 ave 4279 max 4279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30457 -410.41203 -410.41203 -3.690717 8.9480693 -7.5236064 -12.496614 -410.41203 0 30500 -410.41203 -410.41203 0.10759615 -0.20103953 -0.2357407 0.7595687 -410.41203 0 30592 -410.41203 -410.41203 0.051829733 0.1703649 -0.039604895 0.02472919 -410.41203 0 Loop time of 0.125813 on 1 procs for 135 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 = -410.412032661 -410.4120337 -410.4120337 Force two-norm initial, final = 0.0151959 0.000155237 Force max component initial, final = 0.0106913 0.000145752 Final line search alpha, max atom move = 1 0.000145752 Iterations, force evaluations = 135 270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10996 | 0.10996 | 0.10996 | 0.0 | 87.40 Neigh | 0.001621 | 0.001621 | 0.001621 | 0.0 | 1.29 Comm | 0.0034866 | 0.0034866 | 0.0034866 | 0.0 | 2.77 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.01 Modify | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.09 Other | | 0.01062 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4279 ave 4279 max 4279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30592 -410.41311 -410.41311 -3.1206431 13.362521 -10.698879 -12.025572 -410.41311 0 30600 -410.41311 -410.41311 -0.086704736 0.10345236 -3.471357 3.1077905 -410.41311 0 30700 -410.41311 -410.41311 -0.01925387 -0.030042226 0.092245126 -0.11996451 -410.41311 0 30786 -410.41311 -410.41311 0.00046296345 0.00066002859 0.00031623576 0.000412626 -410.41311 0 Loop time of 0.206933 on 1 procs for 194 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.413112772 -410.413114062 -410.413114062 Force two-norm initial, final = 0.018463 1.59302e-06 Force max component initial, final = 0.0114321 5.6467e-07 Final line search alpha, max atom move = 1 5.6467e-07 Iterations, force evaluations = 194 388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18095 | 0.18095 | 0.18095 | 0.0 | 87.44 Neigh | 0.0011961 | 0.0011961 | 0.0011961 | 0.0 | 0.58 Comm | 0.0057814 | 0.0057814 | 0.0057814 | 0.0 | 2.79 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.02 Modify | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.10 Other | | 0.01876 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4279 ave 4279 max 4279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30786 -410.41443 -410.41443 -3.036822 15.83449 -11.048361 -13.896595 -410.41443 0 30800 -410.41443 -410.41443 0.31523258 0.36648596 -0.07892679 0.65813855 -410.41443 0 30900 -410.41443 -410.41443 0.31763709 -0.20316448 0.66471057 0.49136519 -410.41443 0 31000 -410.41443 -410.41443 0.14408695 0.19620336 0.046315108 0.18974238 -410.41443 0 31100 -410.41443 -410.41443 0.02403048 -0.0020104868 0.07696269 -0.0028607625 -410.41443 0 31191 -410.41443 -410.41443 -0.01953194 -0.018676861 -0.016149844 -0.023769116 -410.41443 0 Loop time of 0.381265 on 1 procs for 405 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.414429823 -410.414431384 -410.414431384 Force two-norm initial, final = 0.0209738 2.95324e-05 Force max component initial, final = 0.0135469 2.03353e-05 Final line search alpha, max atom move = 1 2.03353e-05 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33676 | 0.33676 | 0.33676 | 0.0 | 88.33 Neigh | 0.001086 | 0.001086 | 0.001086 | 0.0 | 0.28 Comm | 0.01037 | 0.01037 | 0.01037 | 0.0 | 2.72 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.02 Modify | 0.00038075 | 0.00038075 | 0.00038075 | 0.0 | 0.10 Other | | 0.0326 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4287 ave 4287 max 4287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31191 -410.41606 -410.41606 -28.460337 -38.561414 -16.424998 -30.394601 -410.41606 0 31200 -410.41607 -410.41607 -5.2052869 9.595035 -7.9346237 -17.276272 -410.41607 0 31300 -410.41607 -410.41607 -0.78280356 -1.0676849 -0.54444049 -0.73628526 -410.41607 0 31400 -410.41607 -410.41607 0.068724496 0.062750191 0.089339284 0.054084013 -410.41607 0 31500 -410.41607 -410.41607 -0.030532303 -0.023604121 0.0039809219 -0.071973711 -410.41607 0 31600 -410.41607 -410.41607 0.00045408258 -0.00040187279 4.0870625e-06 0.0017600335 -410.41607 0 31700 -410.41607 -410.41607 -2.1071118e-06 -2.2158974e-06 -2.1754221e-06 -1.9300159e-06 -410.41607 0 31754 -410.41607 -410.41607 -2.5959582e-08 5.9615341e-08 -8.3370184e-08 -5.4123903e-08 -410.41607 0 Loop time of 0.543291 on 1 procs for 563 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 = -410.416061972 -410.416069963 -410.416069963 Force two-norm initial, final = 0.0456849 1.4034e-10 Force max component initial, final = 0.0329904 7.13235e-11 Final line search alpha, max atom move = 1 7.13235e-11 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4794 | 0.4794 | 0.4794 | 0.0 | 88.24 Neigh | 0.0011721 | 0.0011721 | 0.0011721 | 0.0 | 0.22 Comm | 0.014899 | 0.014899 | 0.014899 | 0.0 | 2.74 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.03 Modify | 0.00049877 | 0.00049877 | 0.00049877 | 0.0 | 0.09 Other | | 0.04718 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4280 ave 4280 max 4280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31754 -410.41814 -410.41814 -25.2341 -28.52106 -17.565296 -29.615943 -410.41814 0 31800 -410.41815 -410.41815 1.3432696 0.1656989 1.3622739 2.5018359 -410.41815 0 31900 -410.41815 -410.41815 0.14634982 -0.0014298724 0.29905154 0.14142779 -410.41815 0 32000 -410.41815 -410.41815 0.11527837 0.21634973 -0.021621749 0.15110714 -410.41815 0 32100 -410.41815 -410.41815 0.045394662 -0.021543294 -0.032886329 0.19061361 -410.41815 0 32200 -410.41815 -410.41815 -0.00011880464 -3.1982392e-05 -2.9802271e-05 -0.00029462926 -410.41815 0 32300 -410.41815 -410.41815 -1.2065394e-06 2.738709e-07 -6.2863177e-07 -3.2648572e-06 -410.41815 0 32400 -410.41815 -410.41815 2.509571e-08 5.1310089e-08 2.5232638e-08 -1.2555951e-09 -410.41815 0 32451 -410.41815 -410.41815 -1.9869084e-09 -1.1284091e-09 2.7841889e-09 -7.6165051e-09 -410.41815 0 Loop time of 0.6665 on 1 procs for 697 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.418141427 -410.418148217 -410.418148217 Force two-norm initial, final = 0.039776 8.3732e-12 Force max component initial, final = 0.0253368 6.51594e-12 Final line search alpha, max atom move = 1 6.51594e-12 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58632 | 0.58632 | 0.58632 | 0.0 | 87.97 Neigh | 0.0024295 | 0.0024295 | 0.0024295 | 0.0 | 0.36 Comm | 0.018303 | 0.018303 | 0.018303 | 0.0 | 2.75 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00062323 | 0.00062323 | 0.00062323 | 0.0 | 0.09 Other | | 0.05872 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4280 ave 4280 max 4280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32451 -410.42047 -410.42047 -0.38607152 32.340685 -15.322946 -18.175954 -410.42047 0 32500 -410.42048 -410.42048 0.6353883 -1.0306836 1.0235125 1.913336 -410.42048 0 32600 -410.42048 -410.42048 0.0074411244 0.037263581 -0.034658864 0.019718656 -410.42048 0 32700 -410.42048 -410.42048 0.025638989 0.02757552 0.0055821369 0.043759309 -410.42048 0 32800 -410.42048 -410.42048 0.0003070949 0.0030107593 0.0011570612 -0.0032465358 -410.42048 0 32900 -410.42048 -410.42048 -4.9160461e-08 -8.9986817e-07 6.8347812e-07 6.8908665e-08 -410.42048 0 33000 -410.42048 -410.42048 1.3378184e-09 9.7041837e-09 -4.1947135e-08 3.6256406e-08 -410.42048 0 33100 -410.42048 -410.42048 -4.9719615e-09 -9.180278e-10 -8.9797384e-09 -5.0181183e-09 -410.42048 0 33200 -410.42048 -410.42048 1.0465177e-10 1.0993688e-09 4.8913195e-10 -1.2745454e-09 -410.42048 0 33284 -410.42048 -410.42048 -1.8223332e-09 -5.2079393e-09 2.3603892e-09 -2.6194494e-09 -410.42048 0 Loop time of 0.746743 on 1 procs for 833 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.420472665 -410.420475274 -410.420475274 Force two-norm initial, final = 0.0348995 5.47595e-12 Force max component initial, final = 0.0276673 4.45527e-12 Final line search alpha, max atom move = 1 4.45527e-12 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6621 | 0.6621 | 0.6621 | 0.0 | 88.67 Neigh | 0.001545 | 0.001545 | 0.001545 | 0.0 | 0.21 Comm | 0.020252 | 0.020252 | 0.020252 | 0.0 | 2.71 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.02 Modify | 0.00066686 | 0.00066686 | 0.00066686 | 0.0 | 0.09 Other | | 0.06205 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4280 ave 4280 max 4280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 4 Dangerous builds = 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 : 33284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33284 -410.42305 -410.42305 -23.278258 -9.9590857 -22.275438 -37.600249 -410.42305 0 33300 -410.42306 -410.42306 -1.2152078 -2.2718177 -0.14301385 -1.2307918 -410.42306 0 33400 -410.42306 -410.42306 0.16425668 0.42828154 0.093688739 -0.029200233 -410.42306 0 33500 -410.42306 -410.42306 0.035633104 0.12294729 0.076090517 -0.092138499 -410.42306 0 33600 -410.42306 -410.42306 0.03349016 0.035273628 0.12299396 -0.057797111 -410.42306 0 33700 -410.42306 -410.42306 0.0020206683 0.0021610331 0.0018982556 0.0020027161 -410.42306 0 33800 -410.42306 -410.42306 1.029077e-07 2.0567727e-06 -9.1992197e-07 -8.2812763e-07 -410.42306 0 33900 -410.42306 -410.42306 -1.8870519e-09 -1.1414951e-08 -3.3610058e-09 9.1148008e-09 -410.42306 0 33923 -410.42306 -410.42306 -1.0775538e-09 3.3447835e-10 2.301896e-10 -3.7973294e-09 -410.42306 0 Loop time of 0.596489 on 1 procs for 639 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.423050494 -410.423058155 -410.423058155 Force two-norm initial, final = 0.0398028 4.1608e-12 Force max component initial, final = 0.0321668 3.24858e-12 Final line search alpha, max atom move = 1 3.24858e-12 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52621 | 0.52621 | 0.52621 | 0.0 | 88.22 Neigh | 0.0026252 | 0.0026252 | 0.0026252 | 0.0 | 0.44 Comm | 0.016257 | 0.016257 | 0.016257 | 0.0 | 2.73 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00053072 | 0.00053072 | 0.00053072 | 0.0 | 0.09 Other | | 0.05074 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4280 ave 4280 max 4280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33923 -410.42603 -410.42603 -45.267152 -52.221156 -28.450814 -55.129486 -410.42603 0 34000 -410.42605 -410.42605 -0.058871901 1.570872 -1.9255748 0.17808705 -410.42605 0 34100 -410.42605 -410.42605 -0.025067653 -0.0052851898 -0.093718416 0.023800647 -410.42605 0 34200 -410.42605 -410.42605 -0.0062236081 -0.041839119 -0.0061654889 0.029333783 -410.42605 0 34242 -410.42605 -410.42605 -0.0046929301 -0.0049796667 0.0092606901 -0.018359814 -410.42605 0 Loop time of 0.281154 on 1 procs for 319 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.426034999 -410.426052181 -410.426052181 Force two-norm initial, final = 0.0711123 1.85779e-05 Force max component initial, final = 0.0471621 1.57061e-05 Final line search alpha, max atom move = 1 1.57061e-05 Iterations, force evaluations = 319 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24544 | 0.24544 | 0.24544 | 0.0 | 87.30 Neigh | 0.0051107 | 0.0051107 | 0.0051107 | 0.0 | 1.82 Comm | 0.0078747 | 0.0078747 | 0.0078747 | 0.0 | 2.80 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.02 Modify | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.09 Other | | 0.02244 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4288 ave 4288 max 4288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34242 -410.42938 -410.42938 -9.0722491 32.388564 -23.075499 -36.529813 -410.42938 0 34300 -410.42939 -410.42939 -1.2357296 -3.0139434 -0.58536119 -0.10788419 -410.42939 0 34400 -410.42939 -410.42939 0.10528538 -0.031590609 -0.00058011885 0.34802686 -410.42939 0 34500 -410.42939 -410.42939 0.094463826 0.072478148 -0.016316625 0.22722995 -410.42939 0 34600 -410.42939 -410.42939 -0.00038869898 0.0010875319 8.6440812e-05 -0.0023400697 -410.42939 0 34619 -410.42939 -410.42939 5.049125e-05 4.5768002e-05 6.5750277e-05 3.9955472e-05 -410.42939 0 Loop time of 0.348421 on 1 procs for 377 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.429377061 -410.429385905 -410.429385905 Force two-norm initial, final = 0.0472331 4.79777e-07 Force max component initial, final = 0.0312494 9.97377e-08 Final line search alpha, max atom move = 1 9.97377e-08 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30711 | 0.30711 | 0.30711 | 0.0 | 88.14 Neigh | 0.0019162 | 0.0019162 | 0.0019162 | 0.0 | 0.55 Comm | 0.0096636 | 0.0096636 | 0.0096636 | 0.0 | 2.77 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.10 Other | | 0.02932 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34619 -410.43292 -410.43292 -13.585266 26.36086 -26.533056 -40.583601 -410.43292 0 34700 -410.43293 -410.43293 1.2412818 1.7479184 3.5728169 -1.59689 -410.43293 0 34800 -410.43293 -410.43293 -0.2062612 -0.39746763 -0.42326817 0.20195221 -410.43293 0 34900 -410.43293 -410.43293 -0.043354732 -0.25537006 0.17859866 -0.053292801 -410.43293 0 35000 -410.43293 -410.43293 0.0010801649 0.00087478084 0.0010531956 0.0013125183 -410.43293 0 35100 -410.43293 -410.43293 -1.7314768e-07 -2.9655409e-07 9.8264431e-08 -3.2115339e-07 -410.43293 0 35172 -410.43293 -410.43293 7.0797193e-09 2.5552489e-08 -5.0972592e-08 4.6659261e-08 -410.43293 0 Loop time of 0.504282 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 = -410.432920912 -410.432931184 -410.432931184 Force two-norm initial, final = 0.048465 7.01277e-11 Force max component initial, final = 0.0347168 4.36039e-11 Final line search alpha, max atom move = 1 4.36039e-11 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44244 | 0.44244 | 0.44244 | 0.0 | 87.74 Neigh | 0.0057762 | 0.0057762 | 0.0057762 | 0.0 | 1.15 Comm | 0.013891 | 0.013891 | 0.013891 | 0.0 | 2.75 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 0.09 Other | | 0.04164 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 10 Dangerous builds = 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 : 35172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35172 -410.43669 -410.43669 -17.395118 24.741711 -28.865996 -48.06107 -410.43669 0 35200 -410.4367 -410.4367 0.33819196 -3.7850923 3.0062032 1.793465 -410.4367 0 35300 -410.43671 -410.43671 -0.30732069 -1.2293582 1.4190034 -1.1116073 -410.43671 0 35400 -410.43671 -410.43671 1.2417581 0.20658155 1.7150091 1.8036836 -410.43671 0 35500 -410.43671 -410.43671 0.01732721 0.1954907 -0.10194678 -0.041562292 -410.43671 0 35600 -410.43671 -410.43671 -4.7285171e-05 0.0088900102 0.0095764686 -0.018608334 -410.43671 0 35700 -410.43671 -410.43671 0.00017736751 -0.00083449867 0.001085548 0.00028105326 -410.43671 0 35769 -410.43671 -410.43671 0.00043883544 0.000689391 0.0010062723 -0.00037915696 -410.43671 0 Loop time of 0.57535 on 1 procs for 597 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 = -410.436691675 -410.436707161 -410.436707161 Force two-norm initial, final = 0.0540345 1.09932e-06 Force max component initial, final = 0.0411127 8.60785e-07 Final line search alpha, max atom move = 1 8.60785e-07 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50216 | 0.50216 | 0.50216 | 0.0 | 87.28 Neigh | 0.0072033 | 0.0072033 | 0.0072033 | 0.0 | 1.25 Comm | 0.016076 | 0.016076 | 0.016076 | 0.0 | 2.79 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.02 Modify | 0.00051761 | 0.00051761 | 0.00051761 | 0.0 | 0.09 Other | | 0.0493 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35769 -410.44068 -410.44068 -18.647859 29.351369 -32.421146 -52.8738 -410.44068 0 35800 -410.4407 -410.4407 1.5827333 5.6971876 0.060768685 -1.0097565 -410.4407 0 35900 -410.4407 -410.4407 -1.2242805 0.11870514 0.54088378 -4.3324304 -410.4407 0 36000 -410.4407 -410.4407 -0.46115553 -0.15166211 -0.55292682 -0.67887765 -410.4407 0 36073 -410.4407 -410.4407 0.047562649 0.10016916 0.02869247 0.01382632 -410.4407 0 Loop time of 0.279577 on 1 procs for 304 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.440681883 -410.440699432 -410.440699432 Force two-norm initial, final = 0.0601484 9.04361e-05 Force max component initial, final = 0.0452288 8.56813e-05 Final line search alpha, max atom move = 1 8.56813e-05 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24063 | 0.24063 | 0.24063 | 0.0 | 86.07 Neigh | 0.0082462 | 0.0082462 | 0.0082462 | 0.0 | 2.95 Comm | 0.0079498 | 0.0079498 | 0.0079498 | 0.0 | 2.84 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.02 Modify | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.09 Other | | 0.02246 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36073 -410.44488 -410.44488 -20.461565 34.163471 -36.238701 -59.309466 -410.44488 0 36100 -410.44489 -410.44489 -2.0379219 -18.102772 18.125032 -6.1360262 -410.44489 0 36200 -410.4449 -410.4449 0.67779548 1.5580279 -1.2236731 1.6990317 -410.4449 0 36300 -410.4449 -410.4449 -0.069398959 -0.54308743 0.45941987 -0.12452932 -410.4449 0 36400 -410.4449 -410.4449 0.073033199 0.42801332 0.061273643 -0.27018736 -410.4449 0 36500 -410.4449 -410.4449 -0.010908531 -0.056515526 -0.086936506 0.11072644 -410.4449 0 36531 -410.4449 -410.4449 -0.067991072 -0.0418365 -0.047601016 -0.1145357 -410.4449 0 Loop time of 0.416102 on 1 procs for 458 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.44487691 -410.444898826 -410.444898826 Force two-norm initial, final = 0.0676088 0.000116685 Force max component initial, final = 0.0507327 9.79744e-05 Final line search alpha, max atom move = 1 9.79744e-05 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36421 | 0.36421 | 0.36421 | 0.0 | 87.53 Neigh | 0.0059934 | 0.0059934 | 0.0059934 | 0.0 | 1.44 Comm | 0.011487 | 0.011487 | 0.011487 | 0.0 | 2.76 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.00037932 | 0.00037932 | 0.00037932 | 0.0 | 0.09 Other | | 0.03395 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 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 : 36531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36531 -410.44929 -410.44929 -22.97479 34.499339 -38.578077 -64.845633 -410.44929 0 36600 -410.44931 -410.44931 2.4064262 3.2811648 2.8288437 1.1092701 -410.44931 0 36700 -410.44931 -410.44931 0.29389778 0.99639658 -0.051840957 -0.062862299 -410.44931 0 36800 -410.44931 -410.44931 0.073226839 0.22881077 0.066393955 -0.075524202 -410.44931 0 36900 -410.44931 -410.44931 -0.00045471989 -0.0016076559 -0.0017480278 0.001991524 -410.44931 0 37000 -410.44931 -410.44931 3.6277203e-05 1.900074e-05 4.1629269e-05 4.8201599e-05 -410.44931 0 37100 -410.44931 -410.44931 -7.4079024e-09 -6.3692273e-08 9.8444297e-08 -5.6975732e-08 -410.44931 0 37149 -410.44931 -410.44931 -7.7978059e-09 -3.416832e-09 -1.1798975e-09 -1.8796688e-08 -410.44931 0 Loop time of 0.592494 on 1 procs for 618 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.449289479 -410.449310655 -410.449310655 Force two-norm initial, final = 0.0724667 1.92405e-11 Force max component initial, final = 0.0554667 1.60783e-11 Final line search alpha, max atom move = 1 1.60783e-11 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5185 | 0.5185 | 0.5185 | 0.0 | 87.51 Neigh | 0.0062695 | 0.0062695 | 0.0062695 | 0.0 | 1.06 Comm | 0.01645 | 0.01645 | 0.01645 | 0.0 | 2.78 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00052023 | 0.00052023 | 0.00052023 | 0.0 | 0.09 Other | | 0.05065 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37149 -410.4539 -410.4539 -23.174497 34.864655 -39.207036 -65.181109 -410.4539 0 37200 -410.45392 -410.45392 2.6344346 6.0097986 1.0888058 0.80469935 -410.45392 0 37300 -410.45392 -410.45392 -0.70418782 -0.50600796 -0.89037754 -0.71617798 -410.45392 0 37400 -410.45392 -410.45392 -0.38066672 -0.66402637 -0.44049209 -0.037481706 -410.45392 0 37500 -410.45392 -410.45392 -0.52724453 -0.50002352 -0.51663409 -0.56507599 -410.45392 0 37583 -410.45392 -410.45392 0.004823858 0.020471673 -0.011216088 0.0052159894 -410.45392 0 Loop time of 0.424208 on 1 procs for 434 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.453903353 -410.453924166 -410.453924166 Force two-norm initial, final = 0.0732001 4.22773e-05 Force max component initial, final = 0.0557522 1.75093e-05 Final line search alpha, max atom move = 1 1.75093e-05 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36567 | 0.36567 | 0.36567 | 0.0 | 86.20 Neigh | 0.010125 | 0.010125 | 0.010125 | 0.0 | 2.39 Comm | 0.012115 | 0.012115 | 0.012115 | 0.0 | 2.86 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00038505 | 0.00038505 | 0.00038505 | 0.0 | 0.09 Other | | 0.03582 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 22 Dangerous builds = 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 : 37583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37583 -410.45868 -410.45868 -19.018934 39.127594 -38.579902 -57.604493 -410.45868 0 37600 -410.45869 -410.45869 2.5116045 -4.3241774 8.6007972 3.2581936 -410.45869 0 37700 -410.4587 -410.4587 -1.0331176 -3.3941351 1.4613823 -1.1666001 -410.4587 0 37800 -410.4587 -410.4587 0.063081609 0.2179975 -0.62596244 0.59720977 -410.4587 0 37900 -410.4587 -410.4587 -0.1690555 0.6572541 -0.52307069 -0.6413499 -410.4587 0 38000 -410.4587 -410.4587 0.067299888 0.061277452 0.073991632 0.06663058 -410.4587 0 38100 -410.4587 -410.4587 1.6478339e-05 0.00028817339 0.00011956943 -0.0003583078 -410.4587 0 38200 -410.4587 -410.4587 4.2417093e-08 1.1854505e-06 -1.6512346e-06 5.9303546e-07 -410.4587 0 38300 -410.4587 -410.4587 -5.5923883e-09 5.2029721e-09 3.3492434e-08 -5.5472571e-08 -410.4587 0 38387 -410.4587 -410.4587 1.1317486e-09 5.1017493e-09 -2.5632446e-09 8.5674119e-10 -410.4587 0 Loop time of 0.763159 on 1 procs for 804 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 = -410.45868066 -410.458698493 -410.458698493 Force two-norm initial, final = 0.0696602 5.34048e-12 Force max component initial, final = 0.0492705 4.36341e-12 Final line search alpha, max atom move = 1 4.36341e-12 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67229 | 0.67229 | 0.67229 | 0.0 | 88.09 Neigh | 0.003962 | 0.003962 | 0.003962 | 0.0 | 0.52 Comm | 0.02086 | 0.02086 | 0.02086 | 0.0 | 2.73 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00071573 | 0.00071573 | 0.00071573 | 0.0 | 0.09 Other | | 0.06521 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38387 -410.46361 -410.46361 -17.874184 42.060752 -38.807975 -56.875328 -410.46361 0 38400 -410.46363 -410.46363 7.9104645 7.401653 9.5155157 6.8142248 -410.46363 0 38500 -410.46363 -410.46363 -1.3124014 -3.6266724 0.86407277 -1.1746047 -410.46363 0 38600 -410.46363 -410.46363 -0.031652981 -0.33447144 1.982662 -1.7431495 -410.46363 0 38700 -410.46363 -410.46363 -0.11037712 -0.958926 0.33910048 0.28869417 -410.46363 0 38800 -410.46363 -410.46363 0.24439987 0.48498574 -0.071387356 0.31960122 -410.46363 0 38900 -410.46363 -410.46363 3.6321844e-05 -0.0054076072 0.0016570358 0.003859537 -410.46363 0 39000 -410.46363 -410.46363 0.0068684917 0.018272825 0.010288541 -0.0079558913 -410.46363 0 39100 -410.46363 -410.46363 9.8986452e-06 -0.00031619069 -0.00021995287 0.00056583949 -410.46363 0 39200 -410.46363 -410.46363 3.8427654e-08 4.3102931e-08 -7.8965771e-09 8.0076608e-08 -410.46363 0 39300 -410.46363 -410.46363 3.299667e-09 2.4133025e-09 -9.1976536e-10 8.4054638e-09 -410.46363 0 39400 -410.46363 -410.46363 7.9449084e-09 2.7106328e-09 8.6797858e-09 1.2444307e-08 -410.46363 0 39421 -410.46363 -410.46363 1.0066263e-09 2.7134256e-10 -3.8958629e-10 3.1381226e-09 -410.46363 0 Loop time of 0.961116 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 = -410.46361176 -410.463631011 -410.463631011 Force two-norm initial, final = 0.0706114 3.0255e-12 Force max component initial, final = 0.0486459 2.6841e-12 Final line search alpha, max atom move = 1 2.6841e-12 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84987 | 0.84987 | 0.84987 | 0.0 | 88.43 Neigh | 0.0027907 | 0.0027907 | 0.0027907 | 0.0 | 0.29 Comm | 0.026101 | 0.026101 | 0.026101 | 0.0 | 2.72 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00084496 | 0.00084496 | 0.00084496 | 0.0 | 0.09 Other | | 0.08134 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4290 ave 4290 max 4290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39421 -410.46869 -410.46869 -21.730778 41.415439 -41.847896 -64.759877 -410.46869 0 39500 -410.46872 -410.46872 0.7709244 0.67605734 0.30283361 1.3338823 -410.46872 0 39600 -410.46872 -410.46872 -0.38078904 -0.69790003 0.64566924 -1.0901363 -410.46872 0 39700 -410.46872 -410.46872 -0.070529566 -0.13206642 0.31455675 -0.39407903 -410.46872 0 39800 -410.46872 -410.46872 0.58207832 0.56441239 0.67313356 0.50868899 -410.46872 0 39900 -410.46872 -410.46872 0.00053907482 0.006011646 0.014551736 -0.018946157 -410.46872 0 39970 -410.46872 -410.46872 0.00037810522 0.00037553966 0.00031285719 0.00044591882 -410.46872 0 Loop time of 0.514783 on 1 procs for 549 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 = -410.468691123 -410.46871723 -410.46871723 Force two-norm initial, final = 0.0766183 5.93497e-07 Force max component initial, final = 0.0553885 3.81397e-07 Final line search alpha, max atom move = 1 3.81397e-07 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44847 | 0.44847 | 0.44847 | 0.0 | 87.12 Neigh | 0.0088372 | 0.0088372 | 0.0088372 | 0.0 | 1.72 Comm | 0.014373 | 0.014373 | 0.014373 | 0.0 | 2.79 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00051022 | 0.00051022 | 0.00051022 | 0.0 | 0.10 Other | | 0.04251 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4290 ave 4290 max 4290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 20 Dangerous builds = 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 : 39970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39970 -410.47391 -410.47391 -22.639766 44.076295 -44.777717 -67.217876 -410.47391 0 40000 -410.47393 -410.47393 5.2913674 11.53086 6.1791924 -1.8359499 -410.47393 0 40100 -410.47394 -410.47394 3.1961799 3.768131 -0.60701049 6.427419 -410.47394 0 40200 -410.47394 -410.47394 0.43518161 1.0772016 -1.0228052 1.2511484 -410.47394 0 40300 -410.47394 -410.47394 0.42223589 1.5501226 -0.30913961 0.02572467 -410.47394 0 40400 -410.47394 -410.47394 0.00156143 -0.006401177 -0.010064555 0.021150022 -410.47394 0 40487 -410.47394 -410.47394 -0.00011871499 0.00031816158 -0.00057306006 -0.00010124649 -410.47394 0 Loop time of 0.486938 on 1 procs for 517 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 = -410.473913167 -410.473938773 -410.473938773 Force two-norm initial, final = 0.080406 6.70056e-07 Force max component initial, final = 0.0574891 4.90118e-07 Final line search alpha, max atom move = 1 4.90118e-07 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42598 | 0.42598 | 0.42598 | 0.0 | 87.48 Neigh | 0.0058036 | 0.0058036 | 0.0058036 | 0.0 | 1.19 Comm | 0.013612 | 0.013612 | 0.013612 | 0.0 | 2.80 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00046492 | 0.00046492 | 0.00046492 | 0.0 | 0.10 Other | | 0.041 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4283 ave 4283 max 4283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 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 : 40487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40487 -410.47924 -410.47924 -19.721087 46.366679 -44.825177 -60.704763 -410.47924 0 40500 -410.47926 -410.47926 7.5408484 8.2259333 5.8854128 8.5111991 -410.47926 0 40600 -410.47926 -410.47926 -0.45134703 -0.7515685 -0.64454684 0.042074252 -410.47926 0 40700 -410.47926 -410.47926 -0.30337895 -0.047041875 -0.15901669 -0.70407827 -410.47926 0 40800 -410.47926 -410.47926 -0.10258283 -0.06666712 -0.00046351763 -0.24061786 -410.47926 0 40900 -410.47926 -410.47926 -0.087924483 -0.07904696 -0.12888725 -0.055839241 -410.47926 0 41000 -410.47926 -410.47926 -6.7407559e-05 -0.00012735431 -0.00013879831 6.3929948e-05 -410.47926 0 41100 -410.47926 -410.47926 -1.0801886e-06 -1.0155101e-06 -1.2222039e-06 -1.0028519e-06 -410.47926 0 41200 -410.47926 -410.47926 -4.7397063e-08 -1.3137447e-08 -7.2515184e-08 -5.6538558e-08 -410.47926 0 41253 -410.47926 -410.47926 5.1250125e-09 -1.5100463e-09 8.1099704e-09 8.7751134e-09 -410.47926 0 Loop time of 0.828057 on 1 procs for 766 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.479240795 -410.479260859 -410.479260859 Force two-norm initial, final = 0.0774899 1.11883e-11 Force max component initial, final = 0.0519174 7.50498e-12 Final line search alpha, max atom move = 1 7.50498e-12 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72381 | 0.72381 | 0.72381 | 0.0 | 87.41 Neigh | 0.0039799 | 0.0039799 | 0.0039799 | 0.0 | 0.48 Comm | 0.031974 | 0.031974 | 0.031974 | 0.0 | 3.86 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00072861 | 0.00072861 | 0.00072861 | 0.0 | 0.09 Other | | 0.06744 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4283 ave 4283 max 4283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 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 : 41253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41253 -410.48465 -410.48465 -17.275833 47.885456 -43.733451 -55.979505 -410.48465 0 41300 -410.48467 -410.48467 -2.512477 -0.53515776 -6.5589658 -0.44330747 -410.48467 0 41400 -410.48467 -410.48467 1.0157591 2.1677241 0.47015296 0.40940029 -410.48467 0 41500 -410.48467 -410.48467 0.0090565879 -0.062637833 0.12530227 -0.035494669 -410.48467 0 41600 -410.48467 -410.48467 -0.048652953 -0.17809999 0.0011140556 0.031027078 -410.48467 0 41700 -410.48467 -410.48467 5.8240314e-05 -0.00035527738 0.00051356692 1.6431404e-05 -410.48467 0 41800 -410.48467 -410.48467 6.0585633e-07 -1.3022907e-06 1.3067546e-06 1.8131051e-06 -410.48467 0 41900 -410.48467 -410.48467 1.6701601e-08 6.3326397e-08 2.1176131e-08 -3.4397726e-08 -410.48467 0 42000 -410.48467 -410.48467 4.230003e-10 6.5512113e-10 6.9212515e-10 -7.8245367e-11 -410.48467 0 42033 -410.48467 -410.48467 -1.6425881e-09 -2.1353713e-09 -1.0170539e-09 -1.7753392e-09 -410.48467 0 Loop time of 0.90988 on 1 procs for 780 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.484653043 -410.484670912 -410.484670912 Force two-norm initial, final = 0.0750644 2.78686e-12 Force max component initial, final = 0.0478754 1.82614e-12 Final line search alpha, max atom move = 1 1.82614e-12 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79371 | 0.79371 | 0.79371 | 0.0 | 87.23 Neigh | 0.0023973 | 0.0023973 | 0.0023973 | 0.0 | 0.26 Comm | 0.033056 | 0.033056 | 0.033056 | 0.0 | 3.63 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00074315 | 0.00074315 | 0.00074315 | 0.0 | 0.08 Other | | 0.07984 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4283 ave 4283 max 4283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 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 : 42033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42033 -410.49012 -410.49012 -14.922267 48.798204 -42.109737 -51.455268 -410.49012 0 42100 -410.49014 -410.49014 -3.234455 -2.9114513 -5.3607697 -1.431144 -410.49014 0 42200 -410.49014 -410.49014 -0.0097557113 0.053558264 -0.26825389 0.1854285 -410.49014 0 42300 -410.49014 -410.49014 -0.0051455966 -0.019377973 0.01486493 -0.010923747 -410.49014 0 42400 -410.49014 -410.49014 -0.034650007 -0.02302223 -0.018703837 -0.062223954 -410.49014 0 42500 -410.49014 -410.49014 -5.9671271e-05 -0.00067616715 3.2334828e-05 0.00046481851 -410.49014 0 42600 -410.49014 -410.49014 -1.0967065e-05 2.4112581e-05 -7.4938172e-05 1.7924397e-05 -410.49014 0 42603 -410.49014 -410.49014 2.6033773e-05 -2.84058e-06 8.9174856e-05 -8.2329561e-06 -410.49014 0 Loop time of 0.569304 on 1 procs for 570 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 = -410.490122787 -410.49013931 -410.49013931 Force two-norm initial, final = 0.0723499 7.6744e-08 Force max component initial, final = 0.0440055 7.62652e-08 Final line search alpha, max atom move = 1 7.62652e-08 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50142 | 0.50142 | 0.50142 | 0.0 | 88.08 Neigh | 0.0046 | 0.0046 | 0.0046 | 0.0 | 0.81 Comm | 0.015261 | 0.015261 | 0.015261 | 0.0 | 2.68 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00052285 | 0.00052285 | 0.00052285 | 0.0 | 0.09 Other | | 0.04741 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4284 ave 4284 max 4284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 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 : 42603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42603 -410.49562 -410.49562 -14.544894 51.978232 -44.661341 -50.951574 -410.49562 0 42700 -410.49563 -410.49563 0.092725464 -0.1179301 0.30154187 0.094564625 -410.49563 0 42800 -410.49563 -410.49563 0.00038307456 0.0001715437 0.00067635318 0.0003013268 -410.49563 0 42860 -410.49563 -410.49563 8.7437574e-05 0.00011453815 0.00010518541 4.2589168e-05 -410.49563 0 Loop time of 0.342175 on 1 procs for 257 steps with 116 atoms 72.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.495617096 -410.495633495 -410.495633495 Force two-norm initial, final = 0.0747444 2.5856e-07 Force max component initial, final = 0.0444523 9.79491e-08 Final line search alpha, max atom move = 1 9.79491e-08 Iterations, force evaluations = 257 514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29545 | 0.29545 | 0.29545 | 0.0 | 86.35 Neigh | 0.0023527 | 0.0023527 | 0.0023527 | 0.0 | 0.69 Comm | 0.0069349 | 0.0069349 | 0.0069349 | 0.0 | 2.03 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.01 Modify | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.08 Other | | 0.03713 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4284 ave 4284 max 4284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 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 : 42860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42860 -410.50113 -410.50113 -15.671259 53.253034 -47.037117 -53.229694 -410.50113 0 42900 -410.50114 -410.50114 1.0236008 3.8819266 -3.1017997 2.2906755 -410.50114 0 43000 -410.50114 -410.50114 0.55976237 2.3598499 -0.34907389 -0.33148889 -410.50114 0 43100 -410.50114 -410.50114 0.091858476 -0.12095836 0.2351084 0.16142538 -410.50114 0 43200 -410.50114 -410.50114 0.09970305 0.17573103 -0.036163022 0.15954114 -410.50114 0 43300 -410.50114 -410.50114 -2.8581095e-05 -0.00061256138 0.00055573811 -2.8920015e-05 -410.50114 0 43328 -410.50114 -410.50114 0.0037064641 0.0024757932 0.0026719688 0.0059716304 -410.50114 0 Loop time of 0.4493 on 1 procs for 468 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.501126944 -410.501144751 -410.501144751 Force two-norm initial, final = 0.0776724 6.00396e-06 Force max component initial, final = 0.0455421 5.10702e-06 Final line search alpha, max atom move = 1 5.10702e-06 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39417 | 0.39417 | 0.39417 | 0.0 | 87.73 Neigh | 0.0039232 | 0.0039232 | 0.0039232 | 0.0 | 0.87 Comm | 0.01239 | 0.01239 | 0.01239 | 0.0 | 2.76 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00041771 | 0.00041771 | 0.00041771 | 0.0 | 0.09 Other | | 0.03831 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4284 ave 4284 max 4284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43328 -410.50665 -410.50665 -16.740872 53.042343 -47.643128 -55.621831 -410.50665 0 43400 -410.50667 -410.50667 0.47661881 -0.50430995 0.10759607 1.8265703 -410.50667 0 43500 -410.50667 -410.50667 0.01729922 0.010116507 0.011592542 0.030188611 -410.50667 0 43600 -410.50667 -410.50667 -1.6884397e-06 -9.3431419e-05 -0.00020883888 0.00029720498 -410.50667 0 43700 -410.50667 -410.50667 -4.2437395e-05 -4.437929e-05 -4.1021151e-05 -4.1911743e-05 -410.50667 0 43800 -410.50667 -410.50667 2.5813261e-08 1.3979652e-08 6.8243468e-08 -4.7833364e-09 -410.50667 0 43900 -410.50667 -410.50667 6.3685834e-10 1.070966e-09 2.9323239e-09 -2.0927149e-09 -410.50667 0 43922 -410.50667 -410.50667 -5.2447881e-11 -4.6752161e-10 -3.9965655e-10 7.0983451e-10 -410.50667 0 Loop time of 0.710641 on 1 procs for 594 steps with 116 atoms 81.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.506650068 -410.506669159 -410.506669159 Force two-norm initial, final = 0.0791688 2.72573e-12 Force max component initial, final = 0.0475673 7.81972e-13 Final line search alpha, max atom move = 1 7.81972e-13 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59909 | 0.59909 | 0.59909 | 0.0 | 84.30 Neigh | 0.0056839 | 0.0056839 | 0.0056839 | 0.0 | 0.80 Comm | 0.028033 | 0.028033 | 0.028033 | 0.0 | 3.94 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.0005393 | 0.0005393 | 0.0005393 | 0.0 | 0.08 Other | | 0.0772 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4284 ave 4284 max 4284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43922 -410.51214 -410.51214 -15.801536 56.001121 -49.396022 -54.009706 -410.51214 0 44000 -410.51216 -410.51216 -0.02649092 0.18605677 -0.57720055 0.31167102 -410.51216 0 44100 -410.51216 -410.51216 -0.009265202 -0.010318519 -0.0045421115 -0.012934976 -410.51216 0 44200 -410.51216 -410.51216 -0.00024395366 0.00023941248 -0.00061704435 -0.00035422911 -410.51216 0 44300 -410.51216 -410.51216 -2.3515088e-06 -2.9013304e-06 -2.1881865e-06 -1.9650096e-06 -410.51216 0 44400 -410.51216 -410.51216 2.5547044e-09 8.6829007e-09 4.4243779e-09 -5.4431653e-09 -410.51216 0 44431 -410.51216 -410.51216 -3.5545712e-09 -2.6747646e-09 -2.1402093e-09 -5.8487397e-09 -410.51216 0 Loop time of 0.493426 on 1 procs for 509 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.512142738 -410.512160823 -410.512160823 Force two-norm initial, final = 0.080466 6.62659e-12 Force max component initial, final = 0.0478911 5.00181e-12 Final line search alpha, max atom move = 1 5.00181e-12 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43347 | 0.43347 | 0.43347 | 0.0 | 87.85 Neigh | 0.0034084 | 0.0034084 | 0.0034084 | 0.0 | 0.69 Comm | 0.013559 | 0.013559 | 0.013559 | 0.0 | 2.75 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 0.09 Other | | 0.04247 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4284 ave 4284 max 4284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44431 -410.51758 -410.51758 -15.463723 58.533252 -50.782138 -54.142284 -410.51758 0 44500 -410.51759 -410.51759 -0.053900196 0.3052048 -0.28555181 -0.18135358 -410.51759 0 44600 -410.51759 -410.51759 -0.69827702 -0.92313831 -0.45938966 -0.71230308 -410.51759 0 44700 -410.51759 -410.51759 -0.048577837 0.029580177 -0.18586596 0.010552269 -410.51759 0 44761 -410.51759 -410.51759 -9.9774302e-05 -0.029686832 0.021371667 0.0080158423 -410.51759 0 Loop time of 0.468477 on 1 procs for 330 steps with 116 atoms 70.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.517575609 -410.517593827 -410.517593827 Force two-norm initial, final = 0.0824132 4.60725e-05 Force max component initial, final = 0.0500559 2.53857e-05 Final line search alpha, max atom move = 1 2.53857e-05 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.427 | 0.427 | 0.427 | 0.0 | 91.15 Neigh | 0.0026875 | 0.0026875 | 0.0026875 | 0.0 | 0.57 Comm | 0.0092824 | 0.0092824 | 0.0092824 | 0.0 | 1.98 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.01 Modify | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 0.07 Other | | 0.02915 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4284 ave 4284 max 4284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 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 : 44761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44761 -410.52295 -410.52295 -16.521367 57.732641 -51.627416 -55.669325 -410.52295 0 44800 -410.52296 -410.52296 1.26476 -2.6250037 -0.7633831 7.1826668 -410.52296 0 44900 -410.52297 -410.52297 -0.41141086 -0.47458567 -0.14814299 -0.61150392 -410.52297 0 45000 -410.52297 -410.52297 0.044039306 -0.016908159 0.14408875 0.0049373254 -410.52297 0 45100 -410.52297 -410.52297 0.017011788 -0.097246153 0.049246312 0.099035205 -410.52297 0 45200 -410.52297 -410.52297 -6.0263302e-05 -0.00010232572 -3.6229109e-05 -4.223508e-05 -410.52297 0 45283 -410.52297 -410.52297 3.5410103e-07 4.7557858e-07 5.9997025e-07 -1.3245732e-08 -410.52297 0 Loop time of 0.513169 on 1 procs for 522 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.522945887 -410.522965275 -410.522965275 Force two-norm initial, final = 0.08327 7.83343e-10 Force max component initial, final = 0.0493707 5.13082e-10 Final line search alpha, max atom move = 1 5.13082e-10 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45112 | 0.45112 | 0.45112 | 0.0 | 87.91 Neigh | 0.0027387 | 0.0027387 | 0.0027387 | 0.0 | 0.53 Comm | 0.014186 | 0.014186 | 0.014186 | 0.0 | 2.76 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.08 Other | | 0.0446 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4285 ave 4285 max 4285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 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 : 45283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45283 -410.52823 -410.52823 -16.615446 58.398572 -54.376293 -53.868619 -410.52823 0 45300 -410.52824 -410.52824 5.1262174 -4.4167485 13.245739 6.5496612 -410.52824 0 45400 -410.52825 -410.52825 0.37229602 0.1450635 0.27182903 0.69999553 -410.52825 0 45500 -410.52825 -410.52825 0.0027171822 0.0095822109 0.00012807331 -0.0015587375 -410.52825 0 45600 -410.52825 -410.52825 0.0025767758 0.0033286024 0.0028734103 0.0015283148 -410.52825 0 45700 -410.52825 -410.52825 -2.1922202e-07 1.834644e-07 -6.2937535e-07 -2.1175511e-07 -410.52825 0 45790 -410.52825 -410.52825 2.8377393e-09 7.2725207e-10 1.7552339e-09 6.0307321e-09 -410.52825 0 Loop time of 0.510831 on 1 procs for 507 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.528229208 -410.528247505 -410.528247505 Force two-norm initial, final = 0.0839103 5.661e-12 Force max component initial, final = 0.0499395 5.15726e-12 Final line search alpha, max atom move = 1 5.15726e-12 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44809 | 0.44809 | 0.44809 | 0.0 | 87.72 Neigh | 0.0031829 | 0.0031829 | 0.0031829 | 0.0 | 0.62 Comm | 0.014253 | 0.014253 | 0.014253 | 0.0 | 2.79 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.02 Modify | 0.00046134 | 0.00046134 | 0.00046134 | 0.0 | 0.09 Other | | 0.04475 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4285 ave 4285 max 4285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 45790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45790 -410.53338 -410.53338 -15.921978 59.500602 -55.308681 -51.957856 -410.53338 0 45800 -410.5334 -410.5334 -6.6242233 3.8482322 -21.493028 -2.2278741 -410.5334 0 45900 -410.5334 -410.5334 0.0078341604 0.038015748 -0.69968514 0.68517187 -410.5334 0 46000 -410.5334 -410.5334 0.048706332 0.28792689 0.00237013 -0.14417802 -410.5334 0 46100 -410.5334 -410.5334 -0.1379701 -0.19157291 -0.093153952 -0.12918342 -410.5334 0 46200 -410.5334 -410.5334 0.014790532 0.016836808 0.016467761 0.011067028 -410.5334 0 46300 -410.5334 -410.5334 3.9668366e-06 6.6669816e-06 4.8848961e-06 3.4863217e-07 -410.5334 0 46322 -410.5334 -410.5334 1.8104435e-09 3.8833878e-09 -3.3292325e-10 1.880866e-09 -410.5334 0 Loop time of 0.734127 on 1 procs for 532 steps with 116 atoms 76.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.533381807 -410.53339923 -410.53339923 Force two-norm initial, final = 0.0839479 3.89463e-11 Force max component initial, final = 0.0508813 7.3385e-12 Final line search alpha, max atom move = 1 7.3385e-12 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62234 | 0.62234 | 0.62234 | 0.0 | 84.77 Neigh | 0.0052631 | 0.0052631 | 0.0052631 | 0.0 | 0.72 Comm | 0.027673 | 0.027673 | 0.027673 | 0.0 | 3.77 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00052214 | 0.00052214 | 0.00052214 | 0.0 | 0.07 Other | | 0.07822 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4285 ave 4285 max 4285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 46322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46322 -410.53839 -410.53839 -14.095548 62.954868 -55.533686 -49.707826 -410.53839 0 46400 -410.5384 -410.5384 0.31009693 0.27931825 0.35635429 0.29461825 -410.5384 0 46500 -410.5384 -410.5384 0.0075982291 0.010932091 0.010101348 0.0017612485 -410.5384 0 46600 -410.5384 -410.5384 -0.00062768514 -0.00068091546 -0.00058814834 -0.00061399162 -410.5384 0 46700 -410.5384 -410.5384 6.4939507e-06 5.722406e-06 4.3515094e-06 9.4079366e-06 -410.5384 0 46800 -410.5384 -410.5384 3.2462325e-08 7.2596523e-08 -1.742875e-08 4.2219203e-08 -410.5384 0 46838 -410.5384 -410.5384 5.4497637e-10 5.8394368e-10 -1.3635935e-09 2.414579e-09 -410.5384 0 Loop time of 0.692524 on 1 procs for 516 steps with 116 atoms 73.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.538387004 -410.538403697 -410.538403697 Force two-norm initial, final = 0.0847926 3.15167e-12 Force max component initial, final = 0.0538345 2.06481e-12 Final line search alpha, max atom move = 1 2.06481e-12 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61942 | 0.61942 | 0.61942 | 0.0 | 89.44 Neigh | 0.001862 | 0.001862 | 0.001862 | 0.0 | 0.27 Comm | 0.014029 | 0.014029 | 0.014029 | 0.0 | 2.03 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.01 Modify | 0.00050545 | 0.00050545 | 0.00050545 | 0.0 | 0.07 Other | | 0.05662 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4285 ave 4285 max 4285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 46838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46838 -410.54323 -410.54323 -13.568761 62.501891 -56.118643 -47.089532 -410.54323 0 46900 -410.54325 -410.54325 -2.9772919 -2.3634442 -3.8695608 -2.6988707 -410.54325 0 47000 -410.54325 -410.54325 -0.00021021005 0.0079997511 -0.0346489 0.026018519 -410.54325 0 47100 -410.54325 -410.54325 0.00017093983 0.0019726131 -0.0035089436 0.00204915 -410.54325 0 47200 -410.54325 -410.54325 -4.9693408e-07 0.00015253024 -0.00016155887 7.5378288e-06 -410.54325 0 47300 -410.54325 -410.54325 1.6455602e-08 -1.1150584e-09 -1.648341e-08 6.6965274e-08 -410.54325 0 47400 -410.54325 -410.54325 -1.692725e-09 -4.7122509e-09 -2.2137578e-09 1.8478337e-09 -410.54325 0 47412 -410.54325 -410.54325 -3.5177222e-10 3.5827871e-09 -1.938202e-09 -2.6999018e-09 -410.54325 0 Loop time of 0.683638 on 1 procs for 574 steps with 116 atoms 81.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.543229598 -410.543245391 -410.543245391 Force two-norm initial, final = 0.0836943 6.0384e-12 Force max component initial, final = 0.0534466 3.06352e-12 Final line search alpha, max atom move = 1 3.06352e-12 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60524 | 0.60524 | 0.60524 | 0.0 | 88.53 Neigh | 0.0018361 | 0.0018361 | 0.0018361 | 0.0 | 0.27 Comm | 0.015368 | 0.015368 | 0.015368 | 0.0 | 2.25 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00049663 | 0.00049663 | 0.00049663 | 0.0 | 0.07 Other | | 0.06057 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4285 ave 4285 max 4285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 47412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47412 -410.54786 -410.54786 -11.182367 64.36428 -57.551155 -40.360225 -410.54786 0 47500 -410.54787 -410.54787 -0.58824999 -0.46052916 -1.1908736 -0.11334718 -410.54787 0 47600 -410.54787 -410.54787 -0.47456561 -0.62874555 0.17651474 -0.97146603 -410.54787 0 47700 -410.54787 -410.54787 -0.029567135 -0.029616388 -0.01330815 -0.045776868 -410.54787 0 47800 -410.54787 -410.54787 -0.0013907305 -0.0014633597 -0.0011713782 -0.0015374537 -410.54787 0 47900 -410.54787 -410.54787 -4.8247385e-06 1.1256823e-05 -2.1991508e-05 -3.739531e-06 -410.54787 0 48000 -410.54787 -410.54787 -6.9464565e-08 -1.1543876e-07 -2.7777193e-08 -6.5177744e-08 -410.54787 0 48100 -410.54787 -410.54787 -5.214407e-08 -1.5657838e-08 -6.4849602e-08 -7.5924769e-08 -410.54787 0 48200 -410.54787 -410.54787 -6.4397401e-10 -1.2719148e-10 -8.483124e-10 -9.5641816e-10 -410.54787 0 48234 -410.54787 -410.54787 -8.6639325e-10 -4.2551947e-10 -1.1172369e-09 -1.0564234e-09 -410.54787 0 Loop time of 0.985032 on 1 procs for 822 steps with 116 atoms 83.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.547855507 -410.547869756 -410.547869756 Force two-norm initial, final = 0.0827152 1.72027e-12 Force max component initial, final = 0.0550386 9.55394e-13 Final line search alpha, max atom move = 1 9.55394e-13 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84661 | 0.84661 | 0.84661 | 0.0 | 85.95 Neigh | 0.0011609 | 0.0011609 | 0.0011609 | 0.0 | 0.12 Comm | 0.022331 | 0.022331 | 0.022331 | 0.0 | 2.27 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.010827 | 0.010827 | 0.010827 | 0.0 | 1.10 Other | | 0.104 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4286 ave 4286 max 4286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 48234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48234 -410.55228 -410.55228 -31.467042 51.860826 -62.487971 -83.773981 -410.55228 0 48300 -410.55231 -410.55231 0.35142161 0.61361964 -0.47291544 0.91356064 -410.55231 0 48400 -410.55231 -410.55231 0.23363259 1.3945798 0.68440373 -1.3780857 -410.55231 0 48500 -410.55231 -410.55231 0.045182187 0.04852373 0.04408575 0.04293708 -410.55231 0 48600 -410.55231 -410.55231 -0.00065352373 -0.0010749963 -0.00054442593 -0.00034114893 -410.55231 0 48633 -410.55231 -410.55231 0.0014406509 0.010119523 0.0075074419 -0.013305012 -410.55231 0 Loop time of 0.394038 on 1 procs for 399 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.55227961 -410.552312172 -410.552312172 Force two-norm initial, final = 0.101175 1.60016e-05 Force max component initial, final = 0.0716355 1.13774e-05 Final line search alpha, max atom move = 1 1.13774e-05 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33789 | 0.33789 | 0.33789 | 0.0 | 85.75 Neigh | 0.011323 | 0.011323 | 0.011323 | 0.0 | 2.87 Comm | 0.01135 | 0.01135 | 0.01135 | 0.0 | 2.88 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.02 Modify | 0.00036955 | 0.00036955 | 0.00036955 | 0.0 | 0.09 Other | | 0.03303 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4286 ave 4286 max 4286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 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 : 48633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48633 -410.55661 -410.55661 -45.96204 42.231139 -65.464576 -114.65268 -410.55661 0 48700 -410.55668 -410.55668 -1.7303848 4.1911949 -7.2369511 -2.1453982 -410.55668 0 48800 -410.55668 -410.55668 -7.1401277 -11.047637 -6.3957418 -3.9770043 -410.55668 0 48900 -410.55668 -410.55668 -0.59932761 -1.7085752 -0.42957324 0.34016558 -410.55668 0 49000 -410.55668 -410.55668 -0.037954605 -0.028597855 -0.031601664 -0.053664296 -410.55668 0 49046 -410.55668 -410.55668 0.022300375 0.063705755 0.00039519636 0.0028001734 -410.55668 0 Loop time of 0.562331 on 1 procs for 413 steps with 116 atoms 76.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.556609435 -410.556682832 -410.556682832 Force two-norm initial, final = 0.120204 8.7939e-05 Force max component initial, final = 0.0980371 5.44679e-05 Final line search alpha, max atom move = 1 5.44679e-05 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48632 | 0.48632 | 0.48632 | 0.0 | 86.48 Neigh | 0.013523 | 0.013523 | 0.013523 | 0.0 | 2.40 Comm | 0.012508 | 0.012508 | 0.012508 | 0.0 | 2.22 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00041556 | 0.00041556 | 0.00041556 | 0.0 | 0.07 Other | | 0.04947 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4286 ave 4286 max 4286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 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 : 49046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49046 -410.56092 -410.56092 -19.214448 60.187044 -60.992669 -56.83772 -410.56092 0 49100 -410.56093 -410.56093 -3.4291944 -2.663896 -5.2973598 -2.3263276 -410.56093 0 49200 -410.56093 -410.56093 0.010889597 -0.011916426 -0.066744939 0.11133016 -410.56093 0 49300 -410.56093 -410.56093 0.0070503538 0.0056811603 0.0035936508 0.01187625 -410.56093 0 49400 -410.56093 -410.56093 3.6613364e-06 -0.0011814394 0.00034017365 0.00085224977 -410.56093 0 49500 -410.56093 -410.56093 1.4490045e-06 1.756865e-06 1.1964602e-06 1.3936883e-06 -410.56093 0 49569 -410.56093 -410.56093 -3.2962683e-09 -5.3772727e-09 6.7699864e-09 -1.1281518e-08 -410.56093 0 Loop time of 0.526345 on 1 procs for 523 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.560919226 -410.56093487 -410.56093487 Force two-norm initial, final = 0.0889773 2.93086e-11 Force max component initial, final = 0.0521507 9.6462e-12 Final line search alpha, max atom move = 1 9.6462e-12 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46083 | 0.46083 | 0.46083 | 0.0 | 87.55 Neigh | 0.004323 | 0.004323 | 0.004323 | 0.0 | 0.82 Comm | 0.014527 | 0.014527 | 0.014527 | 0.0 | 2.76 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00048685 | 0.00048685 | 0.00048685 | 0.0 | 0.09 Other | | 0.04607 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4286 ave 4286 max 4286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49569 -410.56484 -410.56484 -5.3524173 70.175527 -59.671495 -26.561283 -410.56484 0 49600 -410.56485 -410.56485 -0.039546571 2.0815424 -0.2583527 -1.9418295 -410.56485 0 49700 -410.56485 -410.56485 -0.22653926 -0.38224669 -0.12873768 -0.1686334 -410.56485 0 49800 -410.56485 -410.56485 -0.025300748 -0.0341257 -0.023645876 -0.018130669 -410.56485 0 49900 -410.56485 -410.56485 -0.0090500323 -0.035642167 -0.010253853 0.018745922 -410.56485 0 50000 -410.56485 -410.56485 9.3528186e-05 8.0482278e-05 0.00013901195 6.1090328e-05 -410.56485 0 50100 -410.56485 -410.56485 2.0296898e-06 1.0319616e-06 -1.4193426e-06 6.4764505e-06 -410.56485 0 50200 -410.56485 -410.56485 5.074624e-09 6.5681037e-09 5.8725455e-09 2.7832228e-09 -410.56485 0 50216 -410.56485 -410.56485 1.2181566e-08 1.9604827e-08 1.1261319e-08 5.6785508e-09 -410.56485 0 Loop time of 0.704347 on 1 procs for 647 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.564838095 -410.564847407 -410.564847407 Force two-norm initial, final = 0.0826511 2.15347e-11 Force max component initial, final = 0.0600016 1.67615e-11 Final line search alpha, max atom move = 1 1.67615e-11 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6273 | 0.6273 | 0.6273 | 0.0 | 89.06 Neigh | 0.0015402 | 0.0015402 | 0.0015402 | 0.0 | 0.22 Comm | 0.017828 | 0.017828 | 0.017828 | 0.0 | 2.53 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.02 Modify | 0.00063825 | 0.00063825 | 0.00063825 | 0.0 | 0.09 Other | | 0.05691 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4286 ave 4286 max 4286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50216 -410.5684 -410.5684 -11.389174 65.57885 -61.479458 -38.266913 -410.5684 0 50300 -410.56841 -410.56841 -0.0078759662 -0.43201575 0.99967189 -0.59128403 -410.56841 0 50400 -410.56841 -410.56841 0.0021711905 -0.0077215284 0.01316373 0.0010713702 -410.56841 0 50500 -410.56841 -410.56841 1.3568383e-05 2.8869666e-05 4.8343095e-06 7.001175e-06 -410.56841 0 50600 -410.56841 -410.56841 1.7521119e-07 1.1374383e-07 2.3328528e-07 1.7860447e-07 -410.56841 0 50616 -410.56841 -410.56841 1.000199e-08 -4.0162304e-08 -4.4234815e-08 1.1440309e-07 -410.56841 0 Loop time of 0.47251 on 1 procs for 400 steps with 116 atoms 87.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.568404037 -410.568414239 -410.568414239 Force two-norm initial, final = 0.0841859 1.28236e-10 Force max component initial, final = 0.0560711 9.78179e-11 Final line search alpha, max atom move = 1 9.78179e-11 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41335 | 0.41335 | 0.41335 | 0.0 | 87.48 Neigh | 0.0010779 | 0.0010779 | 0.0010779 | 0.0 | 0.23 Comm | 0.011403 | 0.011403 | 0.011403 | 0.0 | 2.41 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.02 Modify | 0.00037909 | 0.00037909 | 0.00037909 | 0.0 | 0.08 Other | | 0.04619 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4279 ave 4279 max 4279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50616 -410.5716 -410.5716 -4.7135758 67.918569 -60.513018 -21.546278 -410.5716 0 50700 -410.57161 -410.57161 -0.39358762 -0.68012945 0.075758899 -0.57639231 -410.57161 0 50800 -410.57161 -410.57161 -0.36612126 -0.29804074 0.1206598 -0.92098284 -410.57161 0 50900 -410.57161 -410.57161 -0.40342569 -0.60040158 0.018464585 -0.62834008 -410.57161 0 51000 -410.57161 -410.57161 0.022080423 0.10647623 0.012842646 -0.053077605 -410.57161 0 51090 -410.57161 -410.57161 -0.00044517314 -0.00042395787 -0.00070152608 -0.00021003546 -410.57161 0 Loop time of 0.458463 on 1 procs for 474 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 = -410.571602107 -410.571609471 -410.571609471 Force two-norm initial, final = 0.0804316 7.83729e-07 Force max component initial, final = 0.0580712 5.99841e-07 Final line search alpha, max atom move = 1 5.99841e-07 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4041 | 0.4041 | 0.4041 | 0.0 | 88.14 Neigh | 0.0015602 | 0.0015602 | 0.0015602 | 0.0 | 0.34 Comm | 0.012566 | 0.012566 | 0.012566 | 0.0 | 2.74 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00045252 | 0.00045252 | 0.00045252 | 0.0 | 0.10 Other | | 0.03971 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4287 ave 4287 max 4287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51090 -410.5744 -410.5744 -13.758479 61.451076 -63.855815 -38.870698 -410.5744 0 51100 -410.57441 -410.57441 -6.3384182 -6.7716699 -3.7350282 -8.5085564 -410.57441 0 51200 -410.57441 -410.57441 1.0840532 -0.3778595 1.9518058 1.6782135 -410.57441 0 51300 -410.57441 -410.57441 0.3055829 0.57635994 -0.060263496 0.40065227 -410.57441 0 51400 -410.57441 -410.57441 0.50047018 0.69895564 0.89620145 -0.093746555 -410.57441 0 51500 -410.57441 -410.57441 -0.0019846024 0.003335622 -0.0095585434 0.00026911405 -410.57441 0 51600 -410.57441 -410.57441 -0.0035115397 -0.0055433045 -0.0038116709 -0.0011796437 -410.57441 0 51700 -410.57441 -410.57441 -1.1540637e-05 -5.1727048e-06 -2.4507593e-05 -4.9416141e-06 -410.57441 0 51800 -410.57441 -410.57441 5.938781e-07 8.6142816e-07 5.1349858e-07 4.0670756e-07 -410.57441 0 51900 -410.57441 -410.57441 -6.5585014e-09 -1.3799614e-08 5.2757882e-09 -1.1151679e-08 -410.57441 0 52000 -410.57441 -410.57441 5.7318816e-09 2.5724127e-09 -2.4882003e-09 1.7111432e-08 -410.57441 0 52017 -410.57441 -410.57441 4.1958643e-09 -1.7579427e-09 1.4906027e-08 -5.6049157e-10 -410.57441 0 Loop time of 1.48262 on 1 procs for 927 steps with 116 atoms 63.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.574399442 -410.574409959 -410.574409959 Force two-norm initial, final = 0.0832666 1.5049e-11 Force max component initial, final = 0.0545973 1.27452e-11 Final line search alpha, max atom move = 1 1.27452e-11 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3132 | 1.3132 | 1.3132 | 0.0 | 88.57 Neigh | 0.001085 | 0.001085 | 0.001085 | 0.0 | 0.07 Comm | 0.059445 | 0.059445 | 0.059445 | 0.0 | 4.01 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.01 Modify | 0.00085711 | 0.00085711 | 0.00085711 | 0.0 | 0.06 Other | | 0.1079 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4287 ave 4287 max 4287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52017 -410.57685 -410.57685 -29.323477 51.993685 -67.243986 -72.72013 -410.57685 0 52100 -410.57688 -410.57688 0.15523583 -0.67654611 0.058657725 1.0835959 -410.57688 0 52200 -410.57688 -410.57688 -0.26208541 -0.19845889 -0.33793824 -0.24985909 -410.57688 0 52300 -410.57688 -410.57688 -0.0040774599 -0.051181783 0.012615914 0.02633349 -410.57688 0 52400 -410.57688 -410.57688 -4.765442e-05 6.6192971e-05 -0.00010827877 -0.00010087747 -410.57688 0 52500 -410.57688 -410.57688 -6.2092241e-05 -7.1591838e-05 -5.5339662e-05 -5.9345224e-05 -410.57688 0 52600 -410.57688 -410.57688 -5.2129554e-07 1.179367e-06 -2.5152891e-06 -2.2796448e-07 -410.57688 0 52656 -410.57688 -410.57688 -3.3741566e-09 -1.0283295e-08 1.1556771e-08 -1.1395945e-08 -410.57688 0 Loop time of 0.844379 on 1 procs for 639 steps with 116 atoms 81.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.576852037 -410.576883667 -410.576883667 Force two-norm initial, final = 0.0964754 3.88624e-11 Force max component initial, final = 0.0621756 9.88106e-12 Final line search alpha, max atom move = 1 9.88106e-12 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66931 | 0.66931 | 0.66931 | 0.0 | 79.27 Neigh | 0.0028961 | 0.0028961 | 0.0028961 | 0.0 | 0.34 Comm | 0.019886 | 0.019886 | 0.019886 | 0.0 | 2.36 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.01 Modify | 0.016765 | 0.016765 | 0.016765 | 0.0 | 1.99 Other | | 0.1354 | | | 16.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4294 ave 4294 max 4294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52656 -410.57906 -410.57906 -45.894249 38.504464 -70.665238 -105.52197 -410.57906 0 52700 -410.5791 -410.5791 -4.5151311 -1.8263278 -14.853039 3.1339732 -410.5791 0 52800 -410.57911 -410.57911 6.8826763 11.480236 2.4090544 6.7587385 -410.57911 0 52900 -410.57911 -410.57911 0.90135479 0.6329592 1.1824632 0.88864197 -410.57911 0 53000 -410.57911 -410.57911 -0.41769417 0.16895374 -0.1254674 -1.2965688 -410.57911 0 53100 -410.57911 -410.57911 8.6561474e-05 0.001758379 -0.0023928068 0.00089411215 -410.57911 0 53200 -410.57911 -410.57911 0.00012079041 7.7564864e-05 0.00014585539 0.00013895096 -410.57911 0 53281 -410.57911 -410.57911 -2.7636083e-07 1.4200227e-05 2.4926585e-06 -1.7521968e-05 -410.57911 0 Loop time of 0.851019 on 1 procs for 625 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.579057188 -410.579114846 -410.579114846 Force two-norm initial, final = 0.114713 2.0163e-08 Force max component initial, final = 0.0902181 1.49811e-08 Final line search alpha, max atom move = 1 1.49811e-08 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71374 | 0.71374 | 0.71374 | 0.0 | 83.87 Neigh | 0.015249 | 0.015249 | 0.015249 | 0.0 | 1.79 Comm | 0.033097 | 0.033097 | 0.033097 | 0.0 | 3.89 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.0006876 | 0.0006876 | 0.0006876 | 0.0 | 0.08 Other | | 0.08813 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4294 ave 4294 max 4294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 53281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53281 -410.58093 -410.58093 0.63098904 69.385306 -62.910359 -4.5819799 -410.58093 0 53300 -410.58093 -410.58093 0.090758134 0.14108585 0.072692953 0.058495598 -410.58093 0 53400 -410.58093 -410.58093 -0.0085989618 -0.024364646 0.0047530406 -0.0061852801 -410.58093 0 53500 -410.58093 -410.58093 -4.2594122e-06 -1.0996721e-06 -3.0379102e-06 -8.6406544e-06 -410.58093 0 53600 -410.58093 -410.58093 -2.295426e-07 -2.0411428e-07 -2.2675666e-07 -2.5775685e-07 -410.58093 0 53700 -410.58093 -410.58093 -7.0304029e-08 -1.3717269e-07 9.6939531e-09 -8.3433346e-08 -410.58093 0 53769 -410.58093 -410.58093 1.4007397e-09 5.6308735e-10 -4.9467115e-10 4.1338029e-09 -410.58093 0 Loop time of 0.67258 on 1 procs for 488 steps with 116 atoms 77.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.580925605 -410.58092977 -410.58092977 Force two-norm initial, final = 0.080312 4.59101e-12 Force max component initial, final = 0.0593199 3.53414e-12 Final line search alpha, max atom move = 1 3.53414e-12 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60844 | 0.60844 | 0.60844 | 0.0 | 90.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014758 | 0.014758 | 0.014758 | 0.0 | 2.19 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.00052643 | 0.00052643 | 0.00052643 | 0.0 | 0.08 Other | | 0.04875 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4287 ave 4287 max 4287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53769 -410.58221 -410.58221 -1.483725 67.789546 -64.402366 -7.838354 -410.58221 0 53800 -410.58221 -410.58221 -0.20585493 -0.37231539 -0.10840252 -0.13684688 -410.58221 0 53900 -410.58221 -410.58221 0.014508541 0.018776985 0.011291725 0.013456914 -410.58221 0 54000 -410.58221 -410.58221 -0.0014050536 -0.0019847807 -0.0031520663 0.00092168614 -410.58221 0 54100 -410.58221 -410.58221 0.00013607364 0.00023445233 0.00015472874 1.9039844e-05 -410.58221 0 54167 -410.58221 -410.58221 6.4085677e-06 3.7918126e-06 3.3079031e-06 1.2125987e-05 -410.58221 0 Loop time of 0.406446 on 1 procs for 398 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 = -410.582210247 -410.582214124 -410.582214124 Force two-norm initial, final = 0.0803017 1.12556e-08 Force max component initial, final = 0.0579557 1.0367e-08 Final line search alpha, max atom move = 1 1.0367e-08 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35758 | 0.35758 | 0.35758 | 0.0 | 87.98 Neigh | 0.00078011 | 0.00078011 | 0.00078011 | 0.0 | 0.19 Comm | 0.011292 | 0.011292 | 0.011292 | 0.0 | 2.78 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.10 Other | | 0.03632 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4287 ave 4287 max 4287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54167 -410.58296 -410.58296 -2.4025181 64.905709 -63.875092 -8.2381714 -410.58296 0 54200 -410.58297 -410.58297 -0.10839896 -0.16246707 -0.031273081 -0.13145674 -410.58297 0 54300 -410.58297 -410.58297 -0.028983325 -0.0072053573 -0.0093421543 -0.070402463 -410.58297 0 54400 -410.58297 -410.58297 -0.0084391676 0.0021836579 -0.018285576 -0.0092155851 -410.58297 0 54500 -410.58297 -410.58297 -0.0052946711 0.00055201553 -0.02263989 0.0062038614 -410.58297 0 54600 -410.58297 -410.58297 -0.0013689685 -0.0029616538 0.00024435139 -0.0013896032 -410.58297 0 54638 -410.58297 -410.58297 -3.1362947e-06 -7.6089104e-05 -0.00011440925 0.00018108947 -410.58297 0 Loop time of 0.489843 on 1 procs for 471 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.582963563 -410.582967414 -410.582967414 Force two-norm initial, final = 0.0782478 1.95608e-07 Force max component initial, final = 0.0554901 1.5482e-07 Final line search alpha, max atom move = 1 1.5482e-07 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43069 | 0.43069 | 0.43069 | 0.0 | 87.92 Neigh | 0.0011728 | 0.0011728 | 0.0011728 | 0.0 | 0.24 Comm | 0.013529 | 0.013529 | 0.013529 | 0.0 | 2.76 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00045037 | 0.00045037 | 0.00045037 | 0.0 | 0.09 Other | | 0.0439 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54638 -410.58315 -410.58315 -0.84020726 63.514241 -63.782506 -2.2523571 -410.58315 0 54700 -410.58315 -410.58315 0.17677795 0.17189459 0.17355701 0.18488224 -410.58315 0 54800 -410.58315 -410.58315 0.0016889055 0.013560493 0.0035179898 -0.012011767 -410.58315 0 54900 -410.58315 -410.58315 3.6610967e-05 -0.00012561949 8.7421661e-05 0.00014803073 -410.58315 0 54955 -410.58315 -410.58315 -0.00027174638 -0.0002201583 -0.00033153261 -0.00026354822 -410.58315 0 Loop time of 0.343625 on 1 procs for 317 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.583149155 -410.583152722 -410.583152722 Force two-norm initial, final = 0.0770402 4.11249e-07 Force max component initial, final = 0.0545298 2.83453e-07 Final line search alpha, max atom move = 1 2.83453e-07 Iterations, force evaluations = 317 634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30399 | 0.30399 | 0.30399 | 0.0 | 88.47 Neigh | 0.00078297 | 0.00078297 | 0.00078297 | 0.0 | 0.23 Comm | 0.0090785 | 0.0090785 | 0.0090785 | 0.0 | 2.64 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.09 Other | | 0.02938 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4279 ave 4279 max 4279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54955 -410.58286 -410.58286 1.150065 -62.874615 63.299065 3.0257457 -410.58286 0 55000 -410.58286 -410.58286 -0.0037202781 -0.03192608 0.025204128 -0.0044388825 -410.58286 0 55100 -410.58286 -410.58286 -0.007990345 -0.0096927424 0.00091608627 -0.015194379 -410.58286 0 55200 -410.58286 -410.58286 0.00010051247 0.00042794259 0.00011507745 -0.00024148262 -410.58286 0 55300 -410.58286 -410.58286 7.3076295e-07 1.1007137e-05 -1.8655451e-05 9.8406029e-06 -410.58286 0 55400 -410.58286 -410.58286 -4.8016985e-08 -1.3231326e-07 -8.9563321e-08 7.782562e-08 -410.58286 0 55471 -410.58286 -410.58286 2.7595813e-09 4.9581029e-09 -6.5376408e-10 3.974405e-09 -410.58286 0 Loop time of 0.681874 on 1 procs for 516 steps with 116 atoms 81.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.582859975 -410.582863504 -410.582863504 Force two-norm initial, final = 0.0763842 6.07861e-12 Force max component initial, final = 0.0541164 4.23907e-12 Final line search alpha, max atom move = 1 4.23907e-12 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58477 | 0.58477 | 0.58477 | 0.0 | 85.76 Neigh | 0.0011892 | 0.0011892 | 0.0011892 | 0.0 | 0.17 Comm | 0.02823 | 0.02823 | 0.02823 | 0.0 | 4.14 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.0096128 | 0.0096128 | 0.0096128 | 0.0 | 1.41 Other | | 0.05797 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4279 ave 4279 max 4279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 55471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55471 -410.58201 -410.58201 2.8462284 -65.180514 64.153998 9.565201 -410.58201 0 55500 -410.58202 -410.58202 0.57088997 0.27509481 0.5835329 0.8540422 -410.58202 0 55600 -410.58202 -410.58202 0.14330901 0.54352408 0.18718065 -0.3007777 -410.58202 0 55700 -410.58202 -410.58202 0.050177735 0.004715604 0.15161645 -0.0057988456 -410.58202 0 55796 -410.58202 -410.58202 0.03007696 0.03890924 0.047912087 0.003409552 -410.58202 0 Loop time of 0.659904 on 1 procs for 325 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.582012981 -410.582016956 -410.582016956 Force two-norm initial, final = 0.0787001 7.41845e-05 Force max component initial, final = 0.055725 4.09595e-05 Final line search alpha, max atom move = 1 4.09595e-05 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57518 | 0.57518 | 0.57518 | 0.0 | 87.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021009 | 0.021009 | 0.021009 | 0.0 | 3.18 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.01 Modify | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.05 Other | | 0.06335 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4279 ave 4279 max 4279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 55796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55796 -410.58064 -410.58064 1.8273862 -67.281387 64.325879 8.4376659 -410.58064 0 55800 -410.58064 -410.58064 9.9579157 3.6100528 23.420528 2.8431662 -410.58064 0 55900 -410.58064 -410.58064 -0.027322393 -0.043627092 -0.037451147 -0.00088893918 -410.58064 0 55990 -410.58064 -410.58064 -0.0054472964 -0.0031900632 -0.003746812 -0.0094050141 -410.58064 0 Loop time of 0.265376 on 1 procs for 194 steps with 116 atoms 70.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.580639578 -410.580643634 -410.580643634 Force two-norm initial, final = 0.0800172 9.16225e-06 Force max component initial, final = 0.0575212 8.04064e-06 Final line search alpha, max atom move = 1 8.04064e-06 Iterations, force evaluations = 194 388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24273 | 0.24273 | 0.24273 | 0.0 | 91.47 Neigh | 0.00077701 | 0.00077701 | 0.00077701 | 0.0 | 0.29 Comm | 0.0052133 | 0.0052133 | 0.0052133 | 0.0 | 1.96 Output | 2.9325e-05 | 2.9325e-05 | 2.9325e-05 | 0.0 | 0.01 Modify | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.07 Other | | 0.01645 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4286 ave 4286 max 4286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 55990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55990 -410.57876 -410.57876 6.6972813 -64.243179 63.527913 20.807109 -410.57876 0 56000 -410.57876 -410.57876 -2.8231149 -15.83153 0.29714978 7.0650351 -410.57876 0 56100 -410.57876 -410.57876 -0.063133331 -0.52406096 0.20634653 0.12831444 -410.57876 0 56200 -410.57876 -410.57876 -0.25547744 -0.32756147 -0.31530248 -0.12356837 -410.57876 0 56300 -410.57876 -410.57876 0.0018935138 0.081852072 -0.030112247 -0.046059284 -410.57876 0 56345 -410.57876 -410.57876 -0.085810253 -0.088080854 -0.089318019 -0.080031887 -410.57876 0 Loop time of 0.370423 on 1 procs for 355 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 = -410.578758232 -410.578764156 -410.578764156 Force two-norm initial, final = 0.0795231 0.000127711 Force max component initial, final = 0.0549238 7.63577e-05 Final line search alpha, max atom move = 1 7.63577e-05 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32651 | 0.32651 | 0.32651 | 0.0 | 88.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010142 | 0.010142 | 0.010142 | 0.0 | 2.74 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.02 Modify | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.10 Other | | 0.03333 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 56345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56345 -410.57645 -410.57645 25.829787 -52.153197 66.798884 62.843674 -410.57645 0 56400 -410.57647 -410.57647 -5.6756963 0.51536171 -5.6552646 -11.887186 -410.57647 0 56500 -410.57647 -410.57647 1.0569588 -0.21429706 0.4111493 2.9740243 -410.57647 0 56600 -410.57647 -410.57647 0.71212532 1.3412794 1.492104 -0.69700746 -410.57647 0 56700 -410.57647 -410.57647 0.008632273 -0.023825666 0.052586574 -0.0028640885 -410.57647 0 56800 -410.57647 -410.57647 0.00573697 0.0027481127 -0.0060311101 0.020493908 -410.57647 0 56900 -410.57647 -410.57647 0.0027230152 0.0036900714 0.0025757017 0.0019032724 -410.57647 0 56906 -410.57647 -410.57647 0.00045037593 0.0006288037 0.00028461448 0.00043770962 -410.57647 0 Loop time of 0.653498 on 1 procs for 561 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.576449152 -410.576474062 -410.576474062 Force two-norm initial, final = 0.091082 7.53026e-07 Force max component initial, final = 0.0571091 5.37632e-07 Final line search alpha, max atom move = 1 5.37632e-07 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58156 | 0.58156 | 0.58156 | 0.0 | 88.99 Neigh | 0.0075805 | 0.0075805 | 0.0075805 | 0.0 | 1.16 Comm | 0.015614 | 0.015614 | 0.015614 | 0.0 | 2.39 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00052834 | 0.00052834 | 0.00052834 | 0.0 | 0.08 Other | | 0.04809 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4285 ave 4285 max 4285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 56906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56906 -410.57381 -410.57381 18.836809 -59.927 65.823795 50.613632 -410.57381 0 57000 -410.57382 -410.57382 0.11976734 -1.3650152 2.1502211 -0.4259039 -410.57382 0 57100 -410.57382 -410.57382 0.10854903 -1.0784867 0.53808502 0.86604879 -410.57382 0 57200 -410.57382 -410.57382 -0.31158746 0.74173082 -0.8186028 -0.8578904 -410.57382 0 57300 -410.57382 -410.57382 0.011742529 0.029856718 0.018426134 -0.013055266 -410.57382 0 57400 -410.57382 -410.57382 5.2151755e-05 -0.00066132542 0.00019735794 0.00062042275 -410.57382 0 57405 -410.57382 -410.57382 0.00032228908 0.00016816798 0.00030018837 0.00049851087 -410.57382 0 Loop time of 0.565156 on 1 procs for 499 steps with 116 atoms 84.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.57380892 -410.573824529 -410.573824529 Force two-norm initial, final = 0.0881959 6.07418e-07 Force max component initial, final = 0.0562768 4.26202e-07 Final line search alpha, max atom move = 1 4.26202e-07 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50681 | 0.50681 | 0.50681 | 0.0 | 89.68 Neigh | 0.0046704 | 0.0046704 | 0.0046704 | 0.0 | 0.83 Comm | 0.01312 | 0.01312 | 0.01312 | 0.0 | 2.32 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.02 Modify | 0.00042272 | 0.00042272 | 0.00042272 | 0.0 | 0.07 Other | | 0.04004 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4285 ave 4285 max 4285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57405 -410.57079 -410.57079 13.067639 -62.246391 63.365753 38.083555 -410.57079 0 57500 -410.5708 -410.5708 0.021311792 -1.0705754 0.52772251 0.60678826 -410.5708 0 57600 -410.5708 -410.5708 -0.11827895 -0.079989577 -0.24902187 -0.025825402 -410.5708 0 57700 -410.5708 -410.5708 0.048180395 0.098720573 -0.018997745 0.064818357 -410.5708 0 57800 -410.5708 -410.5708 0.0011542673 0.00099264167 0.0022235951 0.000246565 -410.5708 0 57900 -410.5708 -410.5708 1.6795026e-07 -1.8708709e-06 1.9885556e-06 3.8616616e-07 -410.5708 0 58000 -410.5708 -410.5708 1.646913e-08 1.2144932e-08 1.2881398e-08 2.4381059e-08 -410.5708 0 58100 -410.5708 -410.5708 2.2691782e-10 -1.8090298e-09 2.2110229e-09 2.7876036e-10 -410.5708 0 58177 -410.5708 -410.5708 6.5521037e-09 9.3478428e-09 3.5746439e-09 6.7338245e-09 -410.5708 0 Loop time of 0.819181 on 1 procs for 772 steps with 116 atoms 88.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.570792554 -410.570802098 -410.570802098 Force two-norm initial, final = 0.0831958 1.126e-11 Force max component initial, final = 0.0541761 7.9927e-12 Final line search alpha, max atom move = 1 7.9927e-12 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70768 | 0.70768 | 0.70768 | 0.0 | 86.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019578 | 0.019578 | 0.019578 | 0.0 | 2.39 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.01 Modify | 0.00066137 | 0.00066137 | 0.00066137 | 0.0 | 0.08 Other | | 0.09115 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4285 ave 4285 max 4285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58177 -410.56738 -410.56738 7.5895233 -66.949398 61.007428 28.71054 -410.56738 0 58200 -410.56739 -410.56739 -2.3861697 -3.18246 -3.1275137 -0.84853534 -410.56739 0 58300 -410.56739 -410.56739 -0.19250534 -0.58881347 0.10432814 -0.093030683 -410.56739 0 58400 -410.56739 -410.56739 -0.11671519 0.052568534 -0.39961563 -0.0030984639 -410.56739 0 58500 -410.56739 -410.56739 -0.023490446 -0.035622979 0.063521339 -0.098369697 -410.56739 0 58535 -410.56739 -410.56739 0.013830107 0.065061223 0.085990225 -0.10956113 -410.56739 0 Loop time of 0.352984 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 = -410.567384933 -410.56739317 -410.56739317 Force two-norm initial, final = 0.081785 0.000132413 Force max component initial, final = 0.0572406 9.3672e-05 Final line search alpha, max atom move = 1 9.3672e-05 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31197 | 0.31197 | 0.31197 | 0.0 | 88.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009706 | 0.009706 | 0.009706 | 0.0 | 2.75 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00031447 | 0.00031447 | 0.00031447 | 0.0 | 0.09 Other | | 0.03093 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4285 ave 4285 max 4285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19442 ave 19442 max 19442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19442 Ave neighs/atom = 167.603 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 : 58535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58535 -410.56361 -410.56361 10.648841 -66.680735 61.296092 37.331167 -410.56361 0 58600 -410.56362 -410.56362 -0.014413921 -0.40330347 0.26640396 0.093657746 -410.56362 0 58700 -410.56362 -410.56362 0.12746983 0.28351529 0.19385605 -0.094961866 -410.56362 0 58800 -410.56362 -410.56362 -0.056631317 -0.034964199 -0.2054562 0.070526449 -410.56362 0 58900 -410.56362 -410.56362 -0.14458415 -0.36119442 -0.29692852 0.22437049 -410.56362 0 59000 -410.56362 -410.56362 -0.00095151782 -0.012914348 -0.0040962374 0.014156032 -410.56362 0 59100 -410.56362 -410.56362 -2.3644415e-05 0.00043677689 -2.527419e-06 -0.00050518272 -410.56362 0 59200 -410.56362 -410.56362 -2.2314766e-05 -0.0001024898 3.4494866e-05 1.0506376e-06 -410.56362 0 59300 -410.56362 -410.56362 -3.1562539e-09 1.2898413e-06 1.5550701e-06 -2.8543802e-06 -410.56362 0 59366 -410.56362 -410.56362 3.6474869e-09 4.5346662e-09 4.3001016e-09 2.1076928e-09 -410.56362 0 Loop time of 0.904192 on 1 procs for 831 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.563611244 -410.563621325 -410.563621325 Force two-norm initial, final = 0.084411 6.95481e-12 Force max component initial, final = 0.0570112 3.87734e-12 Final line search alpha, max atom move = 1 3.87734e-12 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81037 | 0.81037 | 0.81037 | 0.0 | 89.62 Neigh | 0.00097203 | 0.00097203 | 0.00097203 | 0.0 | 0.11 Comm | 0.022038 | 0.022038 | 0.022038 | 0.0 | 2.44 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00074053 | 0.00074053 | 0.00074053 | 0.0 | 0.08 Other | | 0.06993 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4277 ave 4277 max 4277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19442 ave 19442 max 19442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19442 Ave neighs/atom = 167.603 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 : 59366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59366 -410.5595 -410.5595 7.1716552 -68.874486 59.747504 30.641948 -410.5595 0 59400 -410.55951 -410.55951 1.4830881 1.2424855 1.238092 1.9686869 -410.55951 0 59500 -410.55951 -410.55951 0.10989949 -0.32911206 0.37990157 0.27890895 -410.55951 0 59600 -410.55951 -410.55951 -0.014538129 -0.050715323 -0.075641732 0.082742667 -410.55951 0 59700 -410.55951 -410.55951 -0.0050699707 0.0011280892 -0.010187027 -0.0061509745 -410.55951 0 59800 -410.55951 -410.55951 -0.00044234614 -0.00039919852 -0.00054226661 -0.00038557328 -410.55951 0 59890 -410.55951 -410.55951 -2.8606838e-08 -8.2266046e-08 -2.5659888e-07 2.5304441e-07 -410.55951 0 Loop time of 0.493376 on 1 procs for 524 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.559497174 -410.559507272 -410.559507272 Force two-norm initial, final = 0.0829837 3.18215e-10 Force max component initial, final = 0.0588873 2.19381e-10 Final line search alpha, max atom move = 1 2.19381e-10 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4373 | 0.4373 | 0.4373 | 0.0 | 88.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013343 | 0.013343 | 0.013343 | 0.0 | 2.70 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00046039 | 0.00046039 | 0.00046039 | 0.0 | 0.09 Other | | 0.04218 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4284 ave 4284 max 4284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19442 ave 19442 max 19442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19442 Ave neighs/atom = 167.603 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 : 59890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59890 -410.55507 -410.55507 20.257043 -59.959169 61.116819 59.613479 -410.55507 0 59900 -410.55508 -410.55508 20.903737 7.6103011 14.058846 41.042065 -410.55508 0 60000 -410.55509 -410.55509 -0.7982297 1.3665886 -0.82170533 -2.9395724 -410.55509 0 60100 -410.55509 -410.55509 -0.033649292 -0.0021899806 -0.17459997 0.075842079 -410.55509 0 60200 -410.55509 -410.55509 -0.0084086463 -0.056340094 0.0098452411 0.021268914 -410.55509 0 60300 -410.55509 -410.55509 0.00031348483 0.0037168925 -0.0034843631 0.00070792506 -410.55509 0 60400 -410.55509 -410.55509 1.257593e-05 1.7974759e-05 3.3674869e-06 1.6385544e-05 -410.55509 0 60500 -410.55509 -410.55509 -3.1108194e-08 -8.541055e-08 -4.1230423e-08 3.3316392e-08 -410.55509 0 60600 -410.55509 -410.55509 2.902463e-10 -4.5714542e-10 3.1513593e-09 -1.823475e-09 -410.55509 0 60601 -410.55509 -410.55509 1.573573e-09 7.3336945e-10 1.2031426e-09 2.7842069e-09 -410.55509 0 Loop time of 0.675206 on 1 procs for 711 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 = -410.555069953 -410.555089584 -410.555089584 Force two-norm initial, final = 0.0903153 2.93839e-12 Force max component initial, final = 0.0522548 2.38045e-12 Final line search alpha, max atom move = 1 2.38045e-12 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59586 | 0.59586 | 0.59586 | 0.0 | 88.25 Neigh | 0.0024819 | 0.0024819 | 0.0024819 | 0.0 | 0.37 Comm | 0.018468 | 0.018468 | 0.018468 | 0.0 | 2.74 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00066781 | 0.00066781 | 0.00066781 | 0.0 | 0.10 Other | | 0.05757 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4284 ave 4284 max 4284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19450 ave 19450 max 19450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19450 Ave neighs/atom = 167.672 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 : 60601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60601 -410.55046 -410.55046 32.644914 -52.183118 63.363427 86.754433 -410.55046 0 60700 -410.5505 -410.5505 1.3606309 0.74897616 0.67565187 2.6572646 -410.5505 0 60800 -410.5505 -410.5505 1.2892655 2.2595655 1.4667604 0.14147052 -410.5505 0 60900 -410.5505 -410.5505 0.82977211 1.3519626 1.0026306 0.13472306 -410.5505 0 61000 -410.5505 -410.5505 0.1879894 0.49056712 0.10206637 -0.028665281 -410.5505 0 61100 -410.5505 -410.5505 0.017488461 0.015342171 0.026703458 0.010419753 -410.5505 0 61200 -410.5505 -410.5505 0.0010186007 0.0026356255 0.00046595989 -4.5783268e-05 -410.5505 0 61300 -410.5505 -410.5505 0.00021893974 -0.00022192966 0.0017521889 -0.00087344002 -410.5505 0 61400 -410.5505 -410.5505 2.5248639e-07 -1.8922283e-06 1.3407391e-07 2.5156136e-06 -410.5505 0 61500 -410.5505 -410.5505 5.1490888e-09 3.8397418e-08 -8.3782659e-09 -1.4571886e-08 -410.5505 0 61600 -410.5505 -410.5505 5.4769847e-09 3.0927359e-09 7.3369474e-09 6.0012708e-09 -410.5505 0 61617 -410.5505 -410.5505 3.1625931e-09 3.7324912e-09 3.9761389e-09 1.7791492e-09 -410.5505 0 Loop time of 1.35605 on 1 procs for 1016 steps with 116 atoms 73.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.55046272 -410.550497738 -410.550497738 Force two-norm initial, final = 0.103691 5.93397e-12 Force max component initial, final = 0.0741763 3.39964e-12 Final line search alpha, max atom move = 1 3.39964e-12 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1556 | 1.1556 | 1.1556 | 0.0 | 85.22 Neigh | 0.0065329 | 0.0065329 | 0.0065329 | 0.0 | 0.48 Comm | 0.0436 | 0.0436 | 0.0436 | 0.0 | 3.22 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00092769 | 0.00092769 | 0.00092769 | 0.0 | 0.07 Other | | 0.1493 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4284 ave 4284 max 4284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19450 ave 19450 max 19450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19450 Ave neighs/atom = 167.672 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61617 -410.54571 -410.54571 24.474305 -57.552387 61.471004 69.504299 -410.54571 0 61700 -410.54573 -410.54573 -0.40273625 -0.45361245 -0.4021608 -0.3524355 -410.54573 0 61800 -410.54573 -410.54573 -0.13358246 -0.12943879 -0.14474935 -0.12655925 -410.54573 0 61900 -410.54573 -410.54573 -0.0033034594 -0.0010404853 -0.0019827881 -0.0068871048 -410.54573 0 62000 -410.54573 -410.54573 -0.00010901736 0.00010888383 -6.7561231e-05 -0.00036837469 -410.54573 0 62100 -410.54573 -410.54573 -5.6379127e-09 1.2851072e-07 -3.8681348e-08 -1.0674311e-07 -410.54573 0 62200 -410.54573 -410.54573 -1.5847513e-09 -3.7908055e-09 -3.4900603e-09 2.526612e-09 -410.54573 0 62207 -410.54573 -410.54573 -2.1622609e-09 5.8120874e-09 -5.0841386e-09 -7.2147314e-09 -410.54573 0 Loop time of 0.677274 on 1 procs for 590 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.54570929 -410.545731937 -410.545731937 Force two-norm initial, final = 0.0946956 9.24033e-12 Force max component initial, final = 0.0594289 6.16877e-12 Final line search alpha, max atom move = 1 6.16877e-12 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60224 | 0.60224 | 0.60224 | 0.0 | 88.92 Neigh | 0.0042791 | 0.0042791 | 0.0042791 | 0.0 | 0.63 Comm | 0.016725 | 0.016725 | 0.016725 | 0.0 | 2.47 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.01 Modify | 0.00058842 | 0.00058842 | 0.00058842 | 0.0 | 0.09 Other | | 0.05334 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4284 ave 4284 max 4284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19442 ave 19442 max 19442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19442 Ave neighs/atom = 167.603 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62207 -410.54075 -410.54075 14.313905 -63.266351 58.239221 47.968843 -410.54075 0 62300 -410.54076 -410.54076 -0.11594379 0.08111614 -0.25686213 -0.17208539 -410.54076 0 62400 -410.54076 -410.54076 0.0024676586 -0.00063135981 0.0050443178 0.0029900178 -410.54076 0 62500 -410.54076 -410.54076 1.0673072e-05 -4.1600974e-05 -6.2808372e-05 0.00013642856 -410.54076 0 62600 -410.54076 -410.54076 1.4354974e-07 -1.7088969e-07 5.2267554e-07 7.8863375e-08 -410.54076 0 62642 -410.54076 -410.54076 -4.9665765e-09 -1.0403582e-08 -1.8087161e-08 1.3591013e-08 -410.54076 0 Loop time of 0.829266 on 1 procs for 435 steps with 116 atoms 52.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.540747698 -410.540763605 -410.540763605 Force two-norm initial, final = 0.0854844 2.58483e-11 Force max component initial, final = 0.0540962 1.5465e-11 Final line search alpha, max atom move = 1 1.5465e-11 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72985 | 0.72985 | 0.72985 | 0.0 | 88.01 Neigh | 0.00077319 | 0.00077319 | 0.00077319 | 0.0 | 0.09 Comm | 0.043756 | 0.043756 | 0.043756 | 0.0 | 5.28 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.01 Modify | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 0.05 Other | | 0.05436 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4276 ave 4276 max 4276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19434 ave 19434 max 19434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19434 Ave neighs/atom = 167.534 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62642 -410.53558 -410.53558 15.228082 -62.602703 56.592894 51.694056 -410.53558 0 62700 -410.5356 -410.5356 1.6172488 5.7903717 -0.92671576 -0.011909665 -410.5356 0 62800 -410.5356 -410.5356 0.00081616398 0.0052486805 -0.0042541814 0.0014539928 -410.5356 0 62900 -410.5356 -410.5356 2.3795491e-06 5.3879034e-07 -6.5637281e-06 1.3163585e-05 -410.5356 0 63000 -410.5356 -410.5356 -4.4315536e-07 -5.1081372e-07 -3.5959856e-07 -4.5905379e-07 -410.5356 0 63100 -410.5356 -410.5356 5.6841806e-09 1.5625374e-08 1.0661543e-08 -9.2343759e-09 -410.5356 0 63161 -410.5356 -410.5356 2.2151004e-09 1.138242e-08 1.2293772e-10 -4.8600568e-09 -410.5356 0 Loop time of 0.675315 on 1 procs for 519 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.535579235 -410.535596408 -410.535596408 Force two-norm initial, final = 0.0860022 1.0887e-11 Force max component initial, final = 0.0535293 9.73333e-12 Final line search alpha, max atom move = 1 9.73333e-12 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60291 | 0.60291 | 0.60291 | 0.0 | 89.28 Neigh | 0.0023212 | 0.0023212 | 0.0023212 | 0.0 | 0.34 Comm | 0.016198 | 0.016198 | 0.016198 | 0.0 | 2.40 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00053859 | 0.00053859 | 0.00053859 | 0.0 | 0.08 Other | | 0.05324 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4283 ave 4283 max 4283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19434 ave 19434 max 19434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19434 Ave neighs/atom = 167.534 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 : 63161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63161 -410.53026 -410.53026 15.575381 -62.674046 56.11861 53.281579 -410.53026 0 63200 -410.53027 -410.53027 -0.95119565 -2.6076835 -1.2615695 1.0156661 -410.53027 0 63300 -410.53027 -410.53027 -0.18905415 0.33125116 -0.48172173 -0.41669186 -410.53027 0 63400 -410.53027 -410.53027 0.27940423 0.062095847 0.2573833 0.51873354 -410.53027 0 63500 -410.53027 -410.53027 -0.12028255 -0.093311562 -0.085006473 -0.18252962 -410.53027 0 63600 -410.53027 -410.53027 7.4325256e-05 1.8959554e-05 6.8316385e-05 0.00013569983 -410.53027 0 63700 -410.53027 -410.53027 -7.5267838e-07 -9.1907739e-07 -7.8192931e-07 -5.5702844e-07 -410.53027 0 63712 -410.53027 -410.53027 -2.1407967e-08 -1.0678477e-08 2.1238944e-09 -5.5669318e-08 -410.53027 0 Loop time of 0.744097 on 1 procs for 551 steps with 116 atoms 79.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.530256732 -410.530274155 -410.530274155 Force two-norm initial, final = 0.0865451 9.84294e-11 Force max component initial, final = 0.0535909 4.76006e-11 Final line search alpha, max atom move = 1 4.76006e-11 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65749 | 0.65749 | 0.65749 | 0.0 | 88.36 Neigh | 0.0038195 | 0.0038195 | 0.0038195 | 0.0 | 0.51 Comm | 0.028927 | 0.028927 | 0.028927 | 0.0 | 3.89 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.02 Modify | 0.00057101 | 0.00057101 | 0.00057101 | 0.0 | 0.08 Other | | 0.05317 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4283 ave 4283 max 4283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19427 ave 19427 max 19427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19427 Ave neighs/atom = 167.474 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 : 63712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63712 -410.52479 -410.52479 17.205392 -59.484584 55.793986 55.306772 -410.52479 0 63800 -410.52481 -410.52481 4.9967814 0.17623301 6.4838876 8.3302237 -410.52481 0 63900 -410.52481 -410.52481 0.003896158 -0.0010962087 0.0067350242 0.0060496585 -410.52481 0 64000 -410.52481 -410.52481 0.0003555319 -4.579756e-05 0.0021485696 -0.0010361764 -410.52481 0 64100 -410.52481 -410.52481 -9.5208493e-07 -1.0238771e-05 8.9925927e-06 -1.6100769e-06 -410.52481 0 64200 -410.52481 -410.52481 -1.4038255e-09 -6.7543505e-09 -1.326514e-09 3.869388e-09 -410.52481 0 64222 -410.52481 -410.52481 -1.8444476e-10 6.8273956e-09 -2.272153e-09 -5.1085769e-09 -410.52481 0 Loop time of 0.653663 on 1 procs for 510 steps with 116 atoms 83.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.524792015 -410.524810401 -410.524810401 Force two-norm initial, final = 0.0857777 8.85061e-12 Force max component initial, final = 0.0508643 5.83837e-12 Final line search alpha, max atom move = 1 5.83837e-12 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57255 | 0.57255 | 0.57255 | 0.0 | 87.59 Neigh | 0.0049896 | 0.0049896 | 0.0049896 | 0.0 | 0.76 Comm | 0.015285 | 0.015285 | 0.015285 | 0.0 | 2.34 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00050592 | 0.00050592 | 0.00050592 | 0.0 | 0.08 Other | | 0.06022 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4283 ave 4283 max 4283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19415 ave 19415 max 19415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19415 Ave neighs/atom = 167.371 Neighbor list builds = 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 : 64222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64222 -410.51921 -410.51921 18.098306 -57.933942 54.607276 57.621583 -410.51921 0 64300 -410.51922 -410.51922 -0.5165385 -1.1929691 0.71120831 -1.0678547 -410.51922 0 64400 -410.51923 -410.51923 -0.21197381 -0.78862001 -0.10584857 0.25854715 -410.51923 0 64500 -410.51923 -410.51923 -0.035061572 0.06918556 -0.085363883 -0.089006392 -410.51923 0 64600 -410.51923 -410.51923 -0.0098445088 -0.0025690765 -0.013981452 -0.012982998 -410.51923 0 64652 -410.51923 -410.51923 8.2408759e-06 6.0445721e-06 1.1191567e-05 7.4864884e-06 -410.51923 0 Loop time of 0.441761 on 1 procs for 430 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.519205619 -410.519225281 -410.519225281 Force two-norm initial, final = 0.0856739 7.49897e-08 Force max component initial, final = 0.049539 1.58515e-08 Final line search alpha, max atom move = 1 1.58515e-08 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38334 | 0.38334 | 0.38334 | 0.0 | 86.78 Neigh | 0.0067034 | 0.0067034 | 0.0067034 | 0.0 | 1.52 Comm | 0.012518 | 0.012518 | 0.012518 | 0.0 | 2.83 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00043178 | 0.00043178 | 0.00043178 | 0.0 | 0.10 Other | | 0.0387 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4283 ave 4283 max 4283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19423 ave 19423 max 19423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19423 Ave neighs/atom = 167.44 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 : 64652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64652 -410.51354 -410.51354 17.01112 -58.731039 51.822163 57.942236 -410.51354 0 64700 -410.51356 -410.51356 -2.031652 -2.4899716 -1.5130209 -2.0919634 -410.51356 0 64800 -410.51356 -410.51356 -0.14320966 0.11694052 0.14212982 -0.68869931 -410.51356 0 64900 -410.51356 -410.51356 -0.17775019 -0.052994545 -0.065185227 -0.41507079 -410.51356 0 65000 -410.51356 -410.51356 -0.080559976 -0.26752691 -0.18968799 0.21553498 -410.51356 0 65100 -410.51356 -410.51356 0.00024219873 0.001360613 0.00012041674 -0.00075443353 -410.51356 0 65200 -410.51356 -410.51356 9.2122057e-07 -2.3576073e-06 4.0964307e-06 1.0248383e-06 -410.51356 0 65300 -410.51356 -410.51356 1.560477e-09 4.7530542e-09 2.6889022e-09 -2.7605254e-09 -410.51356 0 65326 -410.51356 -410.51356 -2.2868615e-09 -1.9461297e-09 -5.5537606e-09 6.3930579e-10 -410.51356 0 Loop time of 1.01422 on 1 procs for 674 steps with 116 atoms 72.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.513544494 -410.513564252 -410.513564252 Force two-norm initial, final = 0.0849867 1.3787e-11 Force max component initial, final = 0.0502212 4.74895e-12 Final line search alpha, max atom move = 1 4.74895e-12 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90172 | 0.90172 | 0.90172 | 0.0 | 88.91 Neigh | 0.0027337 | 0.0027337 | 0.0027337 | 0.0 | 0.27 Comm | 0.029769 | 0.029769 | 0.029769 | 0.0 | 2.94 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00068116 | 0.00068116 | 0.00068116 | 0.0 | 0.07 Other | | 0.07919 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4275 ave 4275 max 4275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19431 ave 19431 max 19431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19431 Ave neighs/atom = 167.509 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 : 65326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65326 -410.50782 -410.50782 16.494618 -57.861954 50.850361 56.495447 -410.50782 0 65400 -410.50784 -410.50784 -3.8251985 -4.5166946 -4.2363482 -2.7225526 -410.50784 0 65500 -410.50784 -410.50784 1.0539726 0.91290297 1.5387773 0.71023742 -410.50784 0 65600 -410.50784 -410.50784 0.20977532 0.054345007 0.35721292 0.21776805 -410.50784 0 65700 -410.50784 -410.50784 0.033677365 0.020015429 0.15801066 -0.076993997 -410.50784 0 65800 -410.50784 -410.50784 -2.3117488e-05 -1.8153004e-05 -2.9028758e-05 -2.2170702e-05 -410.50784 0 65900 -410.50784 -410.50784 1.3523155e-08 3.801737e-08 1.4199882e-08 -1.1647786e-08 -410.50784 0 65986 -410.50784 -410.50784 -8.7822412e-10 1.0764361e-09 -1.8225446e-09 -1.8885638e-09 -410.50784 0 Loop time of 0.629326 on 1 procs for 660 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.507823808 -410.507842513 -410.507842513 Force two-norm initial, final = 0.0833002 4.16134e-12 Force max component initial, final = 0.0494787 1.61492e-12 Final line search alpha, max atom move = 1 1.61492e-12 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55423 | 0.55423 | 0.55423 | 0.0 | 88.07 Neigh | 0.0028741 | 0.0028741 | 0.0028741 | 0.0 | 0.46 Comm | 0.01731 | 0.01731 | 0.01731 | 0.0 | 2.75 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00061369 | 0.00061369 | 0.00061369 | 0.0 | 0.10 Other | | 0.05419 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19431 ave 19431 max 19431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19431 Ave neighs/atom = 167.509 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 : 65986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65986 -410.50205 -410.50205 17.235887 -55.849754 49.860684 57.696732 -410.50205 0 66000 -410.50207 -410.50207 1.2971499 -3.3770458 5.2710003 1.9974953 -410.50207 0 66100 -410.50207 -410.50207 -0.003430132 0.0033380093 -0.0092555182 -0.004372887 -410.50207 0 66200 -410.50207 -410.50207 0.00097606176 0.0012578051 0.0008450786 0.00082530161 -410.50207 0 66252 -410.50207 -410.50207 2.9848172e-06 1.0093967e-05 1.5894651e-05 -1.7034167e-05 -410.50207 0 Loop time of 0.258522 on 1 procs for 266 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.50204918 -410.502068282 -410.502068282 Force two-norm initial, final = 0.0824996 2.64599e-08 Force max component initial, final = 0.049338 1.45661e-08 Final line search alpha, max atom move = 1 1.45661e-08 Iterations, force evaluations = 266 532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22653 | 0.22653 | 0.22653 | 0.0 | 87.63 Neigh | 0.0022972 | 0.0022972 | 0.0022972 | 0.0 | 0.89 Comm | 0.0071111 | 0.0071111 | 0.0071111 | 0.0 | 2.75 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.02 Modify | 0.00025558 | 0.00025558 | 0.00025558 | 0.0 | 0.10 Other | | 0.02228 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19431 ave 19431 max 19431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19431 Ave neighs/atom = 167.509 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 : 66252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66252 -410.49625 -410.49625 18.819398 -52.590671 48.457738 60.591126 -410.49625 0 66300 -410.49628 -410.49628 0.014657631 0.042819939 0.14102725 -0.13987429 -410.49628 0 66400 -410.49628 -410.49628 0.015842303 0.013457008 0.018875986 0.015193915 -410.49628 0 66488 -410.49628 -410.49628 -0.00087351451 -0.0011760146 -0.00048847381 -0.00095605511 -410.49628 0 Loop time of 0.224597 on 1 procs for 236 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.4962545 -410.496275382 -410.496275382 Force two-norm initial, final = 0.0820238 1.37066e-06 Force max component initial, final = 0.0518138 1.00571e-06 Final line search alpha, max atom move = 1 1.00571e-06 Iterations, force evaluations = 236 472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19674 | 0.19674 | 0.19674 | 0.0 | 87.60 Neigh | 0.0025091 | 0.0025091 | 0.0025091 | 0.0 | 1.12 Comm | 0.0061688 | 0.0061688 | 0.0061688 | 0.0 | 2.75 Output | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.01 Modify | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.11 Other | | 0.01891 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19439 ave 19439 max 19439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19439 Ave neighs/atom = 167.578 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 : 66488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66488 -410.49048 -410.49048 17.403889 -53.380593 47.999988 57.592273 -410.49048 0 66500 -410.4905 -410.4905 -2.2545942 -0.44260768 -3.1555868 -3.1655881 -410.4905 0 66600 -410.4905 -410.4905 0.08721093 0.087401754 0.20159339 -0.027362352 -410.4905 0 66700 -410.4905 -410.4905 0.071147062 0.10962755 0.047861935 0.055951697 -410.4905 0 66800 -410.4905 -410.4905 0.0034678246 0.013328462 0.0015950854 -0.0045200733 -410.4905 0 66823 -410.4905 -410.4905 -0.0030780474 -0.011949699 0.001811463 0.00090409399 -410.4905 0 Loop time of 0.468186 on 1 procs for 335 steps with 116 atoms 66.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.490483234 -410.490502044 -410.490502044 Force two-norm initial, final = 0.0804314 1.08748e-05 Force max component initial, final = 0.04925 1.02194e-05 Final line search alpha, max atom move = 1 1.02194e-05 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42997 | 0.42997 | 0.42997 | 0.0 | 91.84 Neigh | 0.0031033 | 0.0031033 | 0.0031033 | 0.0 | 0.66 Comm | 0.0087047 | 0.0087047 | 0.0087047 | 0.0 | 1.86 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 0.06 Other | | 0.02606 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19439 ave 19439 max 19439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19439 Ave neighs/atom = 167.578 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 : 66823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66823 -410.48473 -410.48473 16.752678 -51.316522 45.347736 56.226819 -410.48473 0 66900 -410.48475 -410.48475 -0.14508772 0.75525981 -0.76328783 -0.42723513 -410.48475 0 67000 -410.48475 -410.48475 -0.0047502756 -0.0040239211 -0.00015235282 -0.010074553 -410.48475 0 67100 -410.48475 -410.48475 0.00065104929 0.0052391324 0.00078589941 -0.004071884 -410.48475 0 67200 -410.48475 -410.48475 0.0002163443 0.00023724705 0.0001468587 0.00026492714 -410.48475 0 67300 -410.48475 -410.48475 1.4316161e-07 3.3311836e-07 1.6500604e-07 -6.8639571e-08 -410.48475 0 67365 -410.48475 -410.48475 2.2994376e-10 1.5071868e-09 9.4336498e-09 -1.0251005e-08 -410.48475 0 Loop time of 0.599886 on 1 procs for 542 steps with 116 atoms 88.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.484732729 -410.484750636 -410.484750636 Force two-norm initial, final = 0.07751 1.46924e-11 Force max component initial, final = 0.048083 8.76613e-12 Final line search alpha, max atom move = 1 8.76613e-12 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52801 | 0.52801 | 0.52801 | 0.0 | 88.02 Neigh | 0.0040231 | 0.0040231 | 0.0040231 | 0.0 | 0.67 Comm | 0.014932 | 0.014932 | 0.014932 | 0.0 | 2.49 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00049472 | 0.00049472 | 0.00049472 | 0.0 | 0.08 Other | | 0.05234 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19439 ave 19439 max 19439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19439 Ave neighs/atom = 167.578 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 : 67365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67365 -410.47902 -410.47902 17.012671 -48.499146 43.115211 56.421948 -410.47902 0 67400 -410.47903 -410.47903 -0.28471386 -0.29474869 -0.25983243 -0.29956046 -410.47903 0 67500 -410.47904 -410.47904 -0.2646814 -0.059120224 -0.33750688 -0.39741709 -410.47904 0 67600 -410.47904 -410.47904 -0.026159273 -0.19381429 -0.024402475 0.13973894 -410.47904 0 67700 -410.47904 -410.47904 0.10410945 0.16165427 0.13296519 0.017708897 -410.47904 0 67800 -410.47904 -410.47904 9.871275e-06 -0.00031118099 -2.8010276e-06 0.00034359584 -410.47904 0 67900 -410.47904 -410.47904 -3.1331284e-07 6.0013674e-08 -4.6900102e-07 -5.3095118e-07 -410.47904 0 67984 -410.47904 -410.47904 -6.2477437e-08 -9.7802151e-09 -2.6630308e-08 -1.5102179e-07 -410.47904 0 Loop time of 1.3235 on 1 procs for 619 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.47901711 -410.479035118 -410.479035118 Force two-norm initial, final = 0.0753631 1.31805e-10 Force max component initial, final = 0.0482504 1.29148e-10 Final line search alpha, max atom move = 1 1.29148e-10 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2003 | 1.2003 | 1.2003 | 0.0 | 90.70 Neigh | 0.0045278 | 0.0045278 | 0.0045278 | 0.0 | 0.34 Comm | 0.046605 | 0.046605 | 0.046605 | 0.0 | 3.52 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.01 Modify | 0.00063419 | 0.00063419 | 0.00063419 | 0.0 | 0.05 Other | | 0.07126 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19439 ave 19439 max 19439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19439 Ave neighs/atom = 167.578 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 : 67984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67984 -410.47337 -410.47337 17.69837 -47.406883 43.512302 56.989693 -410.47337 0 68000 -410.47339 -410.47339 -12.858784 -19.920978 -2.3492543 -16.306119 -410.47339 0 68100 -410.47339 -410.47339 -0.027510252 -0.14113058 -0.016954057 0.075553885 -410.47339 0 68200 -410.47339 -410.47339 0.0042975554 0.012195978 0.0019146624 -0.0012179739 -410.47339 0 68300 -410.47339 -410.47339 -4.8892636e-06 -8.8310228e-05 2.5993998e-05 4.764844e-05 -410.47339 0 68400 -410.47339 -410.47339 -2.5037697e-09 -5.3990186e-08 -7.6766505e-09 5.4155528e-08 -410.47339 0 68468 -410.47339 -410.47339 -3.0335936e-08 -5.0073546e-08 -3.7000433e-08 -3.9338291e-09 -410.47339 0 Loop time of 0.58601 on 1 procs for 484 steps with 116 atoms 79.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.473369088 -410.473387375 -410.473387375 Force two-norm initial, final = 0.0753192 5.70747e-11 Force max component initial, final = 0.0487366 4.28242e-11 Final line search alpha, max atom move = 1 4.28242e-11 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50917 | 0.50917 | 0.50917 | 0.0 | 86.89 Neigh | 0.0034063 | 0.0034063 | 0.0034063 | 0.0 | 0.58 Comm | 0.020488 | 0.020488 | 0.020488 | 0.0 | 3.50 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00046563 | 0.00046563 | 0.00046563 | 0.0 | 0.08 Other | | 0.05239 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19439 ave 19439 max 19439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19439 Ave neighs/atom = 167.578 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 : 68468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68468 -410.46781 -410.46781 17.822684 -46.398588 42.691385 57.175256 -410.46781 0 68500 -410.46783 -410.46783 -2.3920195 -0.14092235 -7.003183 -0.031953144 -410.46783 0 68600 -410.46783 -410.46783 -0.0099674128 0.013752948 -0.021195694 -0.022459493 -410.46783 0 68700 -410.46783 -410.46783 9.5990638e-05 -0.0050846495 0.00040993121 0.0049626902 -410.46783 0 68800 -410.46783 -410.46783 2.0424347e-07 2.3011658e-06 2.6278412e-06 -4.3162765e-06 -410.46783 0 68812 -410.46783 -410.46783 4.6615207e-05 8.9676897e-05 0.00011968694 -6.951822e-05 -410.46783 0 Loop time of 0.507594 on 1 procs for 344 steps with 116 atoms 78.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.467811446 -410.467829321 -410.467829321 Force two-norm initial, final = 0.0745143 1.42204e-07 Force max component initial, final = 0.0488959 1.02355e-07 Final line search alpha, max atom move = 1 1.02355e-07 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43666 | 0.43666 | 0.43666 | 0.0 | 86.02 Neigh | 0.0035138 | 0.0035138 | 0.0035138 | 0.0 | 0.69 Comm | 0.011174 | 0.011174 | 0.011174 | 0.0 | 2.20 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.08 Other | | 0.05578 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 68812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68812 -410.46235 -410.46235 18.892042 -43.507136 40.833386 59.349875 -410.46235 0 68900 -410.46237 -410.46237 -0.20611329 -0.24668933 -0.068288026 -0.30336251 -410.46237 0 69000 -410.46237 -410.46237 -0.00010984025 -0.0011072359 0.00033144552 0.00044626965 -410.46237 0 69100 -410.46237 -410.46237 -1.299395e-05 -7.7486814e-05 0.00012934463 -9.083967e-05 -410.46237 0 69200 -410.46237 -410.46237 -1.4926498e-07 -2.663584e-06 2.5121693e-06 -2.9638026e-07 -410.46237 0 69300 -410.46237 -410.46237 1.3989283e-08 2.2165268e-08 1.6491393e-08 3.3111869e-09 -410.46237 0 69323 -410.46237 -410.46237 -3.3308791e-08 -3.5697169e-08 -2.5550869e-08 -3.8678334e-08 -410.46237 0 Loop time of 0.58209 on 1 procs for 511 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.462347933 -410.462366979 -410.462366979 Force two-norm initial, final = 0.0737172 5.1792e-11 Force max component initial, final = 0.0507564 3.30774e-11 Final line search alpha, max atom move = 1 3.30774e-11 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50709 | 0.50709 | 0.50709 | 0.0 | 87.12 Neigh | 0.0031178 | 0.0031178 | 0.0031178 | 0.0 | 0.54 Comm | 0.01663 | 0.01663 | 0.01663 | 0.0 | 2.86 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.02 Modify | 0.00054741 | 0.00054741 | 0.00054741 | 0.0 | 0.09 Other | | 0.0546 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 69323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69323 -410.45701 -410.45701 20.327171 -41.813055 40.355857 62.43871 -410.45701 0 69400 -410.45703 -410.45703 0.9080337 0.54520935 1.6249687 0.55392307 -410.45703 0 69500 -410.45703 -410.45703 -0.54989882 0.041275554 -0.82934259 -0.86162942 -410.45703 0 69600 -410.45703 -410.45703 -0.0097286199 0.32277564 -0.070243055 -0.28171845 -410.45703 0 69700 -410.45703 -410.45703 -0.79299006 -0.79305002 -0.96166516 -0.62425501 -410.45703 0 69800 -410.45703 -410.45703 -0.0036575507 -0.001817883 -0.0019118952 -0.0072428739 -410.45703 0 69900 -410.45703 -410.45703 -0.00043942877 -0.0010405015 0.0045263012 -0.0048040859 -410.45703 0 70000 -410.45703 -410.45703 0.00033266119 0.0010111111 0.0008513753 -0.00086450281 -410.45703 0 70100 -410.45703 -410.45703 2.0013998e-08 2.7262655e-08 2.3028971e-08 9.7503686e-09 -410.45703 0 70200 -410.45703 -410.45703 -2.1643023e-08 4.780871e-08 -3.64962e-08 -7.6241581e-08 -410.45703 0 70290 -410.45703 -410.45703 -1.2788153e-09 -4.8716012e-09 1.1898315e-09 -1.5467606e-10 -410.45703 0 Loop time of 1.34723 on 1 procs for 967 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.457009204 -410.457030305 -410.457030305 Force two-norm initial, final = 0.0746989 4.59869e-12 Force max component initial, final = 0.0533989 4.16653e-12 Final line search alpha, max atom move = 1 4.16653e-12 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1535 | 1.1535 | 1.1535 | 0.0 | 85.62 Neigh | 0.0040822 | 0.0040822 | 0.0040822 | 0.0 | 0.30 Comm | 0.054905 | 0.054905 | 0.054905 | 0.0 | 4.08 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.01 Modify | 0.0010881 | 0.0010881 | 0.0010881 | 0.0 | 0.08 Other | | 0.1335 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 70290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70290 -410.45183 -410.45183 18.200676 -41.950967 38.697442 57.855554 -410.45183 0 70300 -410.45184 -410.45184 6.8231176 20.597361 13.598032 -13.72604 -410.45184 0 70400 -410.45184 -410.45184 -0.082300638 -0.69767452 0.52623717 -0.075464566 -410.45184 0 70500 -410.45184 -410.45184 0.0074302043 -0.00032418985 0.0084794591 0.014135344 -410.45184 0 70600 -410.45184 -410.45184 4.2619575e-05 -0.00028518307 -0.00016549982 0.00057854161 -410.45184 0 70700 -410.45184 -410.45184 1.2700685e-08 2.1085793e-07 -2.7585043e-07 1.0309455e-07 -410.45184 0 70800 -410.45184 -410.45184 -1.5066076e-09 -3.5190707e-08 1.0715491e-08 1.9955393e-08 -410.45184 0 70896 -410.45184 -410.45184 -3.9410521e-09 -2.8951819e-09 -3.3059895e-09 -5.6219849e-09 -410.45184 0 Loop time of 0.767819 on 1 procs for 606 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.451825154 -410.451842623 -410.451842623 Force two-norm initial, final = 0.0711018 6.24985e-12 Force max component initial, final = 0.0494803 4.80806e-12 Final line search alpha, max atom move = 1 4.80806e-12 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64794 | 0.64794 | 0.64794 | 0.0 | 84.39 Neigh | 0.0054233 | 0.0054233 | 0.0054233 | 0.0 | 0.71 Comm | 0.03409 | 0.03409 | 0.03409 | 0.0 | 4.44 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00071287 | 0.00071287 | 0.00071287 | 0.0 | 0.09 Other | | 0.07952 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4280 ave 4280 max 4280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 70896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70896 -410.44679 -410.44679 18.29582 -38.235237 37.034316 56.08838 -410.44679 0 70900 -410.44679 -410.44679 -34.450606 -50.085162 -52.734258 -0.53239649 -410.44679 0 71000 -410.44681 -410.44681 -1.1924845 -1.8620705 0.57791308 -2.293296 -410.44681 0 71100 -410.44681 -410.44681 0.33599347 -0.11607776 0.042094527 1.0819636 -410.44681 0 71200 -410.44681 -410.44681 0.0827046 0.35221945 0.16044425 -0.2645499 -410.44681 0 71300 -410.44681 -410.44681 0.0022186637 0.0023133204 0.012212516 -0.0078698447 -410.44681 0 71386 -410.44681 -410.44681 -1.0731275e-07 -2.6188388e-06 8.6937756e-06 -6.396875e-06 -410.44681 0 Loop time of 0.766251 on 1 procs for 490 steps with 116 atoms 67.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.446789473 -410.44680595 -410.44680595 Force two-norm initial, final = 0.0677468 1.26975e-08 Force max component initial, final = 0.0479697 7.43535e-09 Final line search alpha, max atom move = 1 7.43535e-09 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66667 | 0.66667 | 0.66667 | 0.0 | 87.00 Neigh | 0.0044067 | 0.0044067 | 0.0044067 | 0.0 | 0.58 Comm | 0.01484 | 0.01484 | 0.01484 | 0.0 | 1.94 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.01 Modify | 0.00048685 | 0.00048685 | 0.00048685 | 0.0 | 0.06 Other | | 0.07975 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4280 ave 4280 max 4280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 71386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71386 -410.44191 -410.44191 19.264892 -34.843242 35.438462 57.199456 -410.44191 0 71400 -410.44193 -410.44193 9.5388307 -5.5534604 4.8837618 29.286191 -410.44193 0 71500 -410.44193 -410.44193 1.185888 2.3370348 1.1148153 0.10581403 -410.44193 0 71600 -410.44193 -410.44193 0.28476834 -0.32851976 -0.24472629 1.4275511 -410.44193 0 71700 -410.44193 -410.44193 -0.038588862 -0.27358968 -0.19669155 0.35451465 -410.44193 0 71800 -410.44193 -410.44193 0.032607062 0.036027629 0.027218229 0.034575327 -410.44193 0 71900 -410.44193 -410.44193 3.6029363e-06 2.6554817e-05 4.8283285e-05 -6.4029293e-05 -410.44193 0 72000 -410.44193 -410.44193 8.7752625e-08 -1.1134121e-07 2.1769552e-07 1.5690356e-07 -410.44193 0 72054 -410.44193 -410.44193 1.3717303e-08 -7.9566034e-09 2.5989835e-08 2.3118678e-08 -410.44193 0 Loop time of 0.652402 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 = -410.441911991 -410.44192869 -410.44192869 Force two-norm initial, final = 0.0664673 3.12296e-11 Force max component initial, final = 0.0489207 2.22282e-11 Final line search alpha, max atom move = 1 2.22282e-11 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57597 | 0.57597 | 0.57597 | 0.0 | 88.28 Neigh | 0.00096607 | 0.00096607 | 0.00096607 | 0.0 | 0.15 Comm | 0.01801 | 0.01801 | 0.01801 | 0.0 | 2.76 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00061059 | 0.00061059 | 0.00061059 | 0.0 | 0.09 Other | | 0.05672 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4280 ave 4280 max 4280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72054 -410.43723 -410.43723 18.721754 -35.047655 35.000214 56.212702 -410.43723 0 72100 -410.43724 -410.43724 -0.27816064 0.83808787 -0.41181676 -1.260753 -410.43724 0 72171 -410.43725 -410.43725 0.012036389 0.013554171 0.012677686 0.0098773088 -410.43725 0 Loop time of 0.12787 on 1 procs for 117 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 = -410.43722952 -410.43724531 -410.43724531 Force two-norm initial, final = 0.0655708 2.47331e-05 Force max component initial, final = 0.0480776 1.15932e-05 Final line search alpha, max atom move = 1 1.15932e-05 Iterations, force evaluations = 117 234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10819 | 0.10819 | 0.10819 | 0.0 | 84.61 Neigh | 0.004492 | 0.004492 | 0.004492 | 0.0 | 3.51 Comm | 0.0037937 | 0.0037937 | 0.0037937 | 0.0 | 2.97 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.02 Modify | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.09 Other | | 0.01126 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4280 ave 4280 max 4280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 72171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72171 -410.43274 -410.43274 18.824036 -32.869718 33.925707 55.416118 -410.43274 0 72200 -410.43276 -410.43276 -3.318228 -4.6811899 -2.3896052 -2.8838888 -410.43276 0 72300 -410.43276 -410.43276 0.33659636 1.298113 -0.021058794 -0.26726513 -410.43276 0 72400 -410.43276 -410.43276 0.63271309 1.0972309 0.76718412 0.03372422 -410.43276 0 72500 -410.43276 -410.43276 0.51514049 0.17382348 1.0272479 0.34435011 -410.43276 0 72600 -410.43276 -410.43276 0.0027366685 0.0055606628 0.0032491598 -0.0005998172 -410.43276 0 72700 -410.43276 -410.43276 -0.00021218067 0.0030681439 -0.00047305222 -0.0032316337 -410.43276 0 72800 -410.43276 -410.43276 -2.8914124e-05 9.7920675e-05 -4.8810222e-06 -0.00017978203 -410.43276 0 72900 -410.43276 -410.43276 1.4041808e-06 6.3348228e-07 -4.0703933e-07 3.9860993e-06 -410.43276 0 73000 -410.43276 -410.43276 4.9821042e-09 -5.66246e-11 1.0248807e-08 4.7541299e-09 -410.43276 0 73009 -410.43276 -410.43276 -1.1488925e-09 1.6281312e-09 6.5852388e-10 -5.7333325e-09 -410.43276 0 Loop time of 0.880814 on 1 procs for 838 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 = -410.432744037 -410.432759531 -410.432759531 Force two-norm initial, final = 0.0636876 5.54008e-12 Force max component initial, final = 0.0473972 4.90363e-12 Final line search alpha, max atom move = 1 4.90363e-12 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76697 | 0.76697 | 0.76697 | 0.0 | 87.07 Neigh | 0.0025227 | 0.0025227 | 0.0025227 | 0.0 | 0.29 Comm | 0.023251 | 0.023251 | 0.023251 | 0.0 | 2.64 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.02 Modify | 0.00078845 | 0.00078845 | 0.00078845 | 0.0 | 0.09 Other | | 0.08711 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4280 ave 4280 max 4280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 73009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73009 -410.42846 -410.42846 19.111569 -29.328268 32.445569 54.217405 -410.42846 0 73100 -410.42847 -410.42847 -0.92203297 -1.2786679 -0.89910769 -0.58832331 -410.42847 0 73200 -410.42847 -410.42847 0.19400064 0.3990215 -0.23070106 0.41368148 -410.42847 0 73300 -410.42847 -410.42847 0.10577762 0.086548945 0.16227729 0.068506623 -410.42847 0 73400 -410.42847 -410.42847 -0.00048997328 -0.0056149033 0.00055894047 0.003586043 -410.42847 0 73500 -410.42847 -410.42847 -0.0004538136 -0.00079365804 -0.00048240255 -8.5380219e-05 -410.42847 0 73600 -410.42847 -410.42847 -7.8915732e-05 -8.6931738e-05 -9.5459354e-05 -5.4356105e-05 -410.42847 0 73700 -410.42847 -410.42847 -3.391166e-05 -3.4384418e-05 -5.0624554e-06 -6.2288107e-05 -410.42847 0 73800 -410.42847 -410.42847 -2.7189526e-09 -1.2833574e-08 2.4848819e-08 -2.0172103e-08 -410.42847 0 73874 -410.42847 -410.42847 -4.1891628e-10 1.0565394e-09 -9.1724898e-10 -1.3960392e-09 -410.42847 0 Loop time of 0.999539 on 1 procs for 865 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.428456371 -410.428471447 -410.428471447 Force two-norm initial, final = 0.0610135 1.25877e-11 Force max component initial, final = 0.0463728 2.99757e-12 Final line search alpha, max atom move = 1 2.99757e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89442 | 0.89442 | 0.89442 | 0.0 | 89.48 Neigh | 0.0042772 | 0.0042772 | 0.0042772 | 0.0 | 0.43 Comm | 0.02391 | 0.02391 | 0.02391 | 0.0 | 2.39 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.01 Modify | 0.00086427 | 0.00086427 | 0.00086427 | 0.0 | 0.09 Other | | 0.07592 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4279 ave 4279 max 4279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 73874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73874 -410.42439 -410.42439 18.50454 -25.018372 29.653944 50.878049 -410.42439 0 73900 -410.4244 -410.4244 -0.89221102 -8.3367977 2.3873666 3.272798 -410.4244 0 74000 -410.4244 -410.4244 -0.48372875 -0.96778798 -0.22084506 -0.2625532 -410.4244 0 74100 -410.4244 -410.4244 -0.54089052 -1.1468186 -0.022758148 -0.45309485 -410.4244 0 74200 -410.4244 -410.4244 -0.58023852 -0.78515757 -0.32172225 -0.63383574 -410.4244 0 74300 -410.4244 -410.4244 0.00091872794 0.017756089 -0.035161868 0.020161962 -410.4244 0 74329 -410.4244 -410.4244 -0.0018274539 -0.0099616004 -0.012764099 0.017243338 -410.4244 0 Loop time of 0.456889 on 1 procs for 455 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.424386414 -410.424400519 -410.424400519 Force two-norm initial, final = 0.0562849 2.09648e-05 Force max component initial, final = 0.0435175 1.47486e-05 Final line search alpha, max atom move = 1 1.47486e-05 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40273 | 0.40273 | 0.40273 | 0.0 | 88.15 Neigh | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 0.17 Comm | 0.012539 | 0.012539 | 0.012539 | 0.0 | 2.74 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.03 Modify | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.09 Other | | 0.04031 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4279 ave 4279 max 4279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74329 -410.42055 -410.42055 12.940771 -27.274854 25.713252 40.383915 -410.42055 0 74400 -410.42056 -410.42056 -0.70975603 0.12773502 -0.9368253 -1.3201778 -410.42056 0 74500 -410.42056 -410.42056 0.023239203 0.04684808 0.010283475 0.012586053 -410.42056 0 74600 -410.42056 -410.42056 -0.0026538569 0.021295376 -0.019659604 -0.0095973424 -410.42056 0 74678 -410.42056 -410.42056 0.00051955478 0.00032610514 0.00070409502 0.00052846416 -410.42056 0 Loop time of 0.449228 on 1 procs for 349 steps with 116 atoms 80.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.420549889 -410.420559036 -410.420559036 Force two-norm initial, final = 0.0483488 9.95836e-07 Force max component initial, final = 0.0345421 6.02243e-07 Final line search alpha, max atom move = 1 6.02243e-07 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40404 | 0.40404 | 0.40404 | 0.0 | 89.94 Neigh | 0.0027471 | 0.0027471 | 0.0027471 | 0.0 | 0.61 Comm | 0.010112 | 0.010112 | 0.010112 | 0.0 | 2.25 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.00036383 | 0.00036383 | 0.00036383 | 0.0 | 0.08 Other | | 0.03191 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4279 ave 4279 max 4279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19439 ave 19439 max 19439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19439 Ave neighs/atom = 167.578 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 : 74678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74678 -410.41692 -410.41692 12.615474 -23.284983 22.939116 38.19229 -410.41692 0 74700 -410.41692 -410.41692 -2.3096991 -2.907749 -1.5206196 -2.5007287 -410.41692 0 74800 -410.41692 -410.41692 -0.10882311 -0.57548622 -0.32896788 0.57798477 -410.41692 0 74900 -410.41692 -410.41692 -0.45780021 -0.03243573 -0.30841356 -1.0325514 -410.41692 0 75000 -410.41692 -410.41692 -0.091441722 -0.029469889 -0.054844312 -0.19001097 -410.41692 0 75100 -410.41692 -410.41692 -0.02339538 -0.024639899 -0.023357645 -0.022188596 -410.41692 0 75200 -410.41692 -410.41692 6.1011802e-06 -4.059087e-05 9.3878924e-05 -3.4984513e-05 -410.41692 0 75298 -410.41692 -410.41692 3.523344e-07 -1.3445966e-06 -9.7685312e-07 3.3784529e-06 -410.41692 0 Loop time of 0.634075 on 1 procs for 620 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.416916387 -410.416924311 -410.416924311 Force two-norm initial, final = 0.0442013 3.22914e-09 Force max component initial, final = 0.0326679 2.88975e-09 Final line search alpha, max atom move = 1 2.88975e-09 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56403 | 0.56403 | 0.56403 | 0.0 | 88.95 Neigh | 0.0019433 | 0.0019433 | 0.0019433 | 0.0 | 0.31 Comm | 0.016395 | 0.016395 | 0.016395 | 0.0 | 2.59 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00055838 | 0.00055838 | 0.00055838 | 0.0 | 0.09 Other | | 0.05104 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4279 ave 4279 max 4279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19439 ave 19439 max 19439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19439 Ave neighs/atom = 167.578 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75298 -410.41365 -410.41365 46.351058 52.220197 28.954712 57.878266 -410.41365 0 75300 -410.41365 -410.41365 -3.9723416 -6.7425484 12.469271 -17.643747 -410.41365 0 75400 -410.41367 -410.41367 0.48935116 0.070804431 0.75075155 0.6464975 -410.41367 0 75500 -410.41367 -410.41367 0.0006329969 0.00010674644 0.0014598887 0.00033235552 -410.41367 0 75600 -410.41367 -410.41367 1.6180112e-05 -7.211139e-05 0.00011431964 6.332088e-06 -410.41367 0 75700 -410.41367 -410.41367 1.2276098e-06 1.2948497e-06 2.7821835e-07 2.1097613e-06 -410.41367 0 75800 -410.41367 -410.41367 -1.3443591e-08 -7.2490655e-09 -2.5577996e-08 -7.5037128e-09 -410.41367 0 75900 -410.41367 -410.41367 1.6801348e-09 3.5265093e-09 4.41052e-09 -2.8966248e-09 -410.41367 0 75923 -410.41367 -410.41367 -4.44521e-09 -7.9945611e-09 -3.3694118e-09 -1.971657e-09 -410.41367 0 Loop time of 0.781048 on 1 procs for 625 steps with 116 atoms 79.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.413652925 -410.413670717 -410.413670717 Force two-norm initial, final = 0.0728659 7.65722e-12 Force max component initial, final = 0.0495069 6.83831e-12 Final line search alpha, max atom move = 1 6.83831e-12 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69234 | 0.69234 | 0.69234 | 0.0 | 88.64 Neigh | 0.0050726 | 0.0050726 | 0.0050726 | 0.0 | 0.65 Comm | 0.01712 | 0.01712 | 0.01712 | 0.0 | 2.19 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00059271 | 0.00059271 | 0.00059271 | 0.0 | 0.08 Other | | 0.0658 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4279 ave 4279 max 4279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19439 ave 19439 max 19439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19439 Ave neighs/atom = 167.578 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75923 -410.4108 -410.4108 20.357635 0.95147693 22.036956 38.084472 -410.4108 0 76000 -410.41081 -410.41081 -0.061717949 -0.05668429 -0.042901064 -0.085568493 -410.41081 0 76100 -410.41081 -410.41081 -0.078104185 -0.16120676 -0.04001939 -0.033086407 -410.41081 0 76200 -410.41081 -410.41081 -0.033077787 -0.050272192 -0.082768322 0.033807152 -410.41081 0 76300 -410.41081 -410.41081 -0.0013443205 -0.00087277358 -0.001539126 -0.001621062 -410.41081 0 76366 -410.41081 -410.41081 -0.00012238882 -0.00019753128 -3.9278736e-05 -0.00013035643 -410.41081 0 Loop time of 0.605776 on 1 procs for 443 steps with 116 atoms 74.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.410798635 -410.410805631 -410.410805631 Force two-norm initial, final = 0.0389645 2.06247e-07 Force max component initial, final = 0.0325773 1.68971e-07 Final line search alpha, max atom move = 1 1.68971e-07 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55036 | 0.55036 | 0.55036 | 0.0 | 90.85 Neigh | 0.0025356 | 0.0025356 | 0.0025356 | 0.0 | 0.42 Comm | 0.012337 | 0.012337 | 0.012337 | 0.0 | 2.04 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.00042725 | 0.00042725 | 0.00042725 | 0.0 | 0.07 Other | | 0.04004 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4286 ave 4286 max 4286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76366 -410.40818 -410.40818 2.9856346 -33.184545 17.15067 24.990779 -410.40818 0 76400 -410.40818 -410.40818 -4.2631329 -5.2627752 -2.3773737 -5.1492498 -410.40818 0 76500 -410.40818 -410.40818 -0.011833154 -0.030483183 -0.074180672 0.069164394 -410.40818 0 76600 -410.40818 -410.40818 -0.00022843056 -0.00017002617 -0.00022418801 -0.00029107751 -410.40818 0 76700 -410.40818 -410.40818 -2.6344229e-07 -2.231328e-06 -1.5024642e-06 2.9434653e-06 -410.40818 0 76781 -410.40818 -410.40818 -6.2765178e-08 -4.5173115e-08 -8.1895296e-08 -6.1227122e-08 -410.40818 0 Loop time of 0.39262 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 = -410.40817564 -410.408179003 -410.408179003 Force two-norm initial, final = 0.0390054 9.85289e-11 Force max component initial, final = 0.0283863 7.00533e-11 Final line search alpha, max atom move = 1 7.00533e-11 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34674 | 0.34674 | 0.34674 | 0.0 | 88.31 Neigh | 0.00087523 | 0.00087523 | 0.00087523 | 0.0 | 0.22 Comm | 0.010797 | 0.010797 | 0.010797 | 0.0 | 2.75 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00035262 | 0.00035262 | 0.00035262 | 0.0 | 0.09 Other | | 0.03379 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 76781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76781 -410.40583 -410.40583 33.601016 40.53793 20.429547 39.835573 -410.40583 0 76800 -410.40584 -410.40584 11.129604 6.3109309 10.781093 16.296788 -410.40584 0 76900 -410.40584 -410.40584 -0.15868445 -0.06811114 -0.22608232 -0.18185988 -410.40584 0 77000 -410.40584 -410.40584 -0.23154821 -0.26933177 -0.29287272 -0.13244014 -410.40584 0 77100 -410.40584 -410.40584 -0.055482141 -0.051940638 -0.07432162 -0.040184165 -410.40584 0 77200 -410.40584 -410.40584 1.6305278e-05 0.000852256 -0.00067373866 -0.0001296015 -410.40584 0 77300 -410.40584 -410.40584 2.6068228e-07 1.2207943e-06 2.2712932e-06 -2.7100408e-06 -410.40584 0 77400 -410.40584 -410.40584 -2.5045672e-09 1.1958218e-08 -2.7543355e-08 8.0714359e-09 -410.40584 0 77480 -410.40584 -410.40584 3.5135879e-09 1.8487825e-08 -1.0170431e-08 2.2233693e-09 -410.40584 0 Loop time of 0.7844 on 1 procs for 699 steps with 116 atoms 89.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.405827285 -410.405838195 -410.405838195 Force two-norm initial, final = 0.053191 1.8817e-11 Force max component initial, final = 0.0346766 1.58147e-11 Final line search alpha, max atom move = 1 1.58147e-11 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68437 | 0.68437 | 0.68437 | 0.0 | 87.25 Neigh | 0.0015938 | 0.0015938 | 0.0015938 | 0.0 | 0.20 Comm | 0.01962 | 0.01962 | 0.01962 | 0.0 | 2.50 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00067592 | 0.00067592 | 0.00067592 | 0.0 | 0.09 Other | | 0.07798 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 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 : 77480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77480 -410.40393 -410.40393 27.118509 32.780349 16.426228 32.148948 -410.40393 0 77500 -410.40394 -410.40394 1.4784526 3.7832955 -0.72130945 1.3733718 -410.40394 0 77600 -410.40394 -410.40394 -0.12393716 -0.12222897 -0.17822647 -0.071356027 -410.40394 0 77700 -410.40394 -410.40394 -0.0015900849 -0.03494062 0.019767713 0.010402652 -410.40394 0 77800 -410.40394 -410.40394 0.00038366999 0.0033803516 -0.0047148381 0.0024854964 -410.40394 0 77900 -410.40394 -410.40394 -7.987328e-07 1.8649001e-05 7.9961304e-05 -0.0001010065 -410.40394 0 78000 -410.40394 -410.40394 -1.041969e-08 -9.0598403e-09 -1.3323111e-08 -8.8761193e-09 -410.40394 0 78001 -410.40394 -410.40394 5.1947365e-09 2.2841784e-08 -2.6713205e-08 1.9455631e-08 -410.40394 0 Loop time of 0.570955 on 1 procs for 521 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.403931664 -410.403939006 -410.403939006 Force two-norm initial, final = 0.0430669 3.5562e-11 Force max component initial, final = 0.0280414 2.2852e-11 Final line search alpha, max atom move = 1 2.2852e-11 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49526 | 0.49526 | 0.49526 | 0.0 | 86.74 Neigh | 0.0026779 | 0.0026779 | 0.0026779 | 0.0 | 0.47 Comm | 0.026746 | 0.026746 | 0.026746 | 0.0 | 4.68 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 0.08 Other | | 0.04569 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19422 ave 19422 max 19422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19422 Ave neighs/atom = 167.431 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78001 -410.40233 -410.40233 1.9362761 -20.585203 11.25355 15.140481 -410.40233 0 78100 -410.40233 -410.40233 -0.017527244 0.028484383 -0.050691833 -0.030374281 -410.40233 0 78200 -410.40233 -410.40233 1.0616725e-05 -2.5963949e-05 3.0008141e-06 5.4813309e-05 -410.40233 0 78300 -410.40233 -410.40233 6.1871584e-08 -1.88577e-08 2.4238334e-07 -3.791089e-08 -410.40233 0 78400 -410.40233 -410.40233 -2.5257212e-08 -2.7305087e-09 -4.3600143e-08 -2.9440985e-08 -410.40233 0 78416 -410.40233 -410.40233 -3.2486257e-09 -1.6034551e-09 -2.0984215e-09 -6.0440004e-09 -410.40233 0 Loop time of 0.410567 on 1 procs for 415 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.402333399 -410.402334936 -410.402334936 Force two-norm initial, final = 0.0243491 1.5715e-11 Force max component initial, final = 0.0176096 5.17031e-12 Final line search alpha, max atom move = 1 5.17031e-12 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36141 | 0.36141 | 0.36141 | 0.0 | 88.03 Neigh | 0.0011179 | 0.0011179 | 0.0011179 | 0.0 | 0.27 Comm | 0.011428 | 0.011428 | 0.011428 | 0.0 | 2.78 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 0.10 Other | | 0.03609 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19422 ave 19422 max 19422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19422 Ave neighs/atom = 167.431 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78416 -410.40097 -410.40097 4.5848981 -11.763989 10.699686 14.818997 -410.40097 0 78500 -410.40097 -410.40097 0.28673234 -0.12489553 0.51368155 0.47141101 -410.40097 0 78600 -410.40097 -410.40097 0.089382283 0.19266376 -0.068618906 0.14410199 -410.40097 0 78700 -410.40097 -410.40097 0.0058914458 -0.013733076 0.01298339 0.018424024 -410.40097 0 78800 -410.40097 -410.40097 -2.9474106e-05 -0.00070698424 0.00017215254 0.00044640938 -410.40097 0 78900 -410.40097 -410.40097 -3.0237566e-06 -2.6162234e-06 -3.0498299e-06 -3.4052167e-06 -410.40097 0 79000 -410.40097 -410.40097 8.1155047e-08 7.0741288e-08 8.0447745e-09 1.6467908e-07 -410.40097 0 79071 -410.40097 -410.40097 1.2357977e-09 1.2837263e-09 -3.5733775e-09 5.9970443e-09 -410.40097 0 Loop time of 0.665741 on 1 procs for 655 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 = -410.400970836 -410.400972284 -410.400972284 Force two-norm initial, final = 0.0191812 7.98459e-12 Force max component initial, final = 0.0126769 5.13017e-12 Final line search alpha, max atom move = 1 5.13017e-12 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58898 | 0.58898 | 0.58898 | 0.0 | 88.47 Neigh | 0.00076199 | 0.00076199 | 0.00076199 | 0.0 | 0.11 Comm | 0.01801 | 0.01801 | 0.01801 | 0.0 | 2.71 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00066614 | 0.00066614 | 0.00066614 | 0.0 | 0.10 Other | | 0.05721 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4286 ave 4286 max 4286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19422 ave 19422 max 19422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19422 Ave neighs/atom = 167.431 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79071 -410.39985 -410.39985 4.2927925 -8.387786 7.3123978 13.953766 -410.39985 0 79100 -410.39985 -410.39985 1.0348568 2.9241763 1.3393806 -1.1589864 -410.39985 0 79200 -410.39985 -410.39985 0.0063924001 0.0050260463 0.0073377354 0.0068134187 -410.39985 0 79300 -410.39985 -410.39985 0.00016161402 -2.4820937e-05 0.00056618667 -5.6523672e-05 -410.39985 0 79400 -410.39985 -410.39985 3.1748431e-06 2.0670301e-06 4.114057e-06 3.3434423e-06 -410.39985 0 79445 -410.39985 -410.39985 -2.888753e-06 -8.495256e-06 -2.1886436e-06 2.0176408e-06 -410.39985 0 Loop time of 0.392001 on 1 procs for 374 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.399853674 -410.399854769 -410.399854769 Force two-norm initial, final = 0.0158083 7.72181e-09 Force max component initial, final = 0.0119368 7.26738e-09 Final line search alpha, max atom move = 1 7.26738e-09 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34624 | 0.34624 | 0.34624 | 0.0 | 88.33 Neigh | 0.00077391 | 0.00077391 | 0.00077391 | 0.0 | 0.20 Comm | 0.010624 | 0.010624 | 0.010624 | 0.0 | 2.71 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00034809 | 0.00034809 | 0.00034809 | 0.0 | 0.09 Other | | 0.03394 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19422 ave 19422 max 19422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19422 Ave neighs/atom = 167.431 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79445 -410.39899 -410.39899 2.2140093 -8.4291913 5.6965104 9.3747088 -410.39899 0 79500 -410.39899 -410.39899 -0.52725744 -0.26691029 -0.094368341 -1.2204937 -410.39899 0 79600 -410.39899 -410.39899 -0.084875787 -0.11742487 -0.073988489 -0.063214003 -410.39899 0 79700 -410.39899 -410.39899 -0.0004296064 -0.0010026892 -0.00073654628 0.00045041626 -410.39899 0 79800 -410.39899 -410.39899 0.00032906996 0.0003275271 0.00033096828 0.00032871449 -410.39899 0 79900 -410.39899 -410.39899 -1.7726784e-08 -3.2031878e-08 -2.2737153e-08 1.5886783e-09 -410.39899 0 79950 -410.39899 -410.39899 -1.8508539e-09 4.3400513e-09 -6.6668929e-09 -3.2257202e-09 -410.39899 0 Loop time of 0.626338 on 1 procs for 505 steps with 116 atoms 76.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.398988426 -410.398989 -410.398989 Force two-norm initial, final = 0.0121859 1.0071e-11 Force max component initial, final = 0.00801967 5.70324e-12 Final line search alpha, max atom move = 1 5.70324e-12 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52692 | 0.52692 | 0.52692 | 0.0 | 84.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036155 | 0.036155 | 0.036155 | 0.0 | 5.77 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.08 Other | | 0.06269 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19422 ave 19422 max 19422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19422 Ave neighs/atom = 167.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79950 -410.39838 -410.39838 -0.090548501 -8.5223427 3.8602094 4.3904877 -410.39838 0 80000 -410.39838 -410.39838 -0.3554111 -0.44323945 0.075492298 -0.69848615 -410.39838 0 80100 -410.39838 -410.39838 -0.049305659 -0.014466753 -0.06379566 -0.069654565 -410.39838 0 80200 -410.39838 -410.39838 -0.0003151828 0.00020854858 -0.00068311516 -0.00047098184 -410.39838 0 80300 -410.39838 -410.39838 -0.00022495141 -0.00041147729 0.00029982736 -0.00056320429 -410.39838 0 80400 -410.39838 -410.39838 -2.5917238e-08 -2.5958983e-08 -2.8846774e-08 -2.2945958e-08 -410.39838 0 80500 -410.39838 -410.39838 -6.3108118e-10 -4.1461322e-09 -1.9308313e-09 4.18372e-09 -410.39838 0 80524 -410.39838 -410.39838 1.7297568e-09 1.6497523e-09 1.6027087e-09 1.9368093e-09 -410.39838 0 Loop time of 0.690169 on 1 procs for 574 steps with 116 atoms 76.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.398375122 -410.398375314 -410.398375314 Force two-norm initial, final = 0.00898498 3.18306e-12 Force max component initial, final = 0.00729052 1.65686e-12 Final line search alpha, max atom move = 1 1.65686e-12 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62233 | 0.62233 | 0.62233 | 0.0 | 90.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014469 | 0.014469 | 0.014469 | 0.0 | 2.10 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00049853 | 0.00049853 | 0.00049853 | 0.0 | 0.07 Other | | 0.05276 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19422 ave 19422 max 19422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19422 Ave neighs/atom = 167.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80524 -410.39801 -410.39801 1.8858335 -2.0990386 2.7001599 5.0563793 -410.39801 0 80600 -410.39801 -410.39801 0.30656518 0.30235338 0.51674458 0.10059757 -410.39801 0 80614 -410.39801 -410.39801 0.03281394 -0.10104476 0.048790792 0.15069578 -410.39801 0 Loop time of 0.097996 on 1 procs for 90 steps with 116 atoms 102.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.398013678 -410.398013982 -410.398013982 Force two-norm initial, final = 0.00565902 0.000168669 Force max component initial, final = 0.00432553 0.000128914 Final line search alpha, max atom move = 1 0.000128914 Iterations, force evaluations = 90 180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.086112 | 0.086112 | 0.086112 | 0.0 | 87.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0027709 | 0.0027709 | 0.0027709 | 0.0 | 2.83 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.02 Modify | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.10 Other | | 0.008993 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 80614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80614 -410.39791 -410.39791 2.0566234 1.4007975 1.0360085 3.7330642 -410.39791 0 80700 -410.39791 -410.39791 -0.0052477886 -0.0058622144 -0.0075427122 -0.0023384391 -410.39791 0 80800 -410.39791 -410.39791 0.0029532636 0.0037965575 0.0041519932 0.00091124009 -410.39791 0 80900 -410.39791 -410.39791 2.8207525e-08 -2.5664019e-06 2.3798545e-06 2.7116998e-07 -410.39791 0 80962 -410.39791 -410.39791 -5.1143893e-08 2.2788556e-07 -6.1544756e-08 -3.1977248e-07 -410.39791 0 Loop time of 0.373682 on 1 procs for 348 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.397907989 -410.397908246 -410.397908246 Force two-norm initial, final = 0.00404208 4.37043e-10 Force max component initial, final = 0.00319349 2.73553e-10 Final line search alpha, max atom move = 1 2.73553e-10 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32427 | 0.32427 | 0.32427 | 0.0 | 86.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0088446 | 0.0088446 | 0.0088446 | 0.0 | 2.37 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.01 Modify | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.08 Other | | 0.04022 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 80962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80962 -410.39806 -410.39806 -2.4263829 -1.5351175 -1.3635744 -4.3804566 -410.39806 0 81000 -410.39806 -410.39806 -0.0030327548 0.072507363 -0.10508853 0.023482901 -410.39806 0 81100 -410.39806 -410.39806 -0.00052254527 0.0023017442 -0.015961127 0.012091747 -410.39806 0 81200 -410.39806 -410.39806 -8.1300424e-05 1.1216294e-05 -0.00049210256 0.000236985 -410.39806 0 81258 -410.39806 -410.39806 -7.038398e-07 -1.2114549e-05 -1.7255876e-06 1.1728617e-05 -410.39806 0 Loop time of 0.348502 on 1 procs for 296 steps with 116 atoms 87.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.398060423 -410.398060719 -410.398060719 Force two-norm initial, final = 0.00465977 2.87429e-08 Force max component initial, final = 0.00374731 1.03635e-08 Final line search alpha, max atom move = 1 1.03635e-08 Iterations, force evaluations = 296 592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31237 | 0.31237 | 0.31237 | 0.0 | 89.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0084753 | 0.0084753 | 0.0084753 | 0.0 | 2.43 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.02 Modify | 0.0002954 | 0.0002954 | 0.0002954 | 0.0 | 0.08 Other | | 0.02731 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4279 ave 4279 max 4279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 81258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81258 -410.39847 -410.39847 -1.4952049 3.2129508 -2.881299 -4.8172663 -410.39847 0 81300 -410.39847 -410.39847 0.33562956 0.18935414 0.67487998 0.14265457 -410.39847 0 81400 -410.39847 -410.39847 0.0013916249 -0.013467589 -0.018683346 0.03632581 -410.39847 0 81500 -410.39847 -410.39847 1.5011002e-06 5.0753065e-05 -2.0076196e-05 -2.6173569e-05 -410.39847 0 81600 -410.39847 -410.39847 -2.1398324e-07 -1.5880369e-07 4.6039513e-07 -9.4354117e-07 -410.39847 0 81616 -410.39847 -410.39847 3.5509677e-07 3.078459e-07 3.1393049e-07 4.4351393e-07 -410.39847 0 Loop time of 0.348391 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 = -410.398466869 -410.398467142 -410.398467142 Force two-norm initial, final = 0.00590606 5.93704e-10 Force max component initial, final = 0.00412098 3.79409e-10 Final line search alpha, max atom move = 1 3.79409e-10 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30786 | 0.30786 | 0.30786 | 0.0 | 88.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096312 | 0.0096312 | 0.0096312 | 0.0 | 2.76 Output | 6.5565e-05 | 6.5565e-05 | 6.5565e-05 | 0.0 | 0.02 Modify | 0.00034928 | 0.00034928 | 0.00034928 | 0.0 | 0.10 Other | | 0.03048 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4279 ave 4279 max 4279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 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 : 81616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81616 -410.39913 -410.39913 0.32526745 9.2152727 -3.9795684 -4.2599019 -410.39913 0 81700 -410.39913 -410.39913 -0.017190149 -0.084835844 -0.12501475 0.15828015 -410.39913 0 81800 -410.39913 -410.39913 0.00051299765 0.0027816382 -0.00099344578 -0.00024919944 -410.39913 0 81900 -410.39913 -410.39913 -4.0397942e-06 -4.697208e-06 -4.9411992e-06 -2.4809754e-06 -410.39913 0 82000 -410.39913 -410.39913 7.9087091e-09 -4.3265365e-08 -8.6587919e-08 1.5357941e-07 -410.39913 0 82100 -410.39913 -410.39913 1.1805701e-08 -3.267126e-09 1.8732972e-08 1.9951256e-08 -410.39913 0 82200 -410.39913 -410.39913 -1.5369915e-09 -3.5975927e-09 2.7171532e-09 -3.7305349e-09 -410.39913 0 82267 -410.39913 -410.39913 7.9456594e-09 -1.0627699e-08 -1.028189e-10 3.4567496e-08 -410.39913 0 Loop time of 0.939258 on 1 procs for 651 steps with 116 atoms 66.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.399126936 -410.399127134 -410.399127134 Force two-norm initial, final = 0.00947278 3.11191e-11 Force max component initial, final = 0.00788329 2.95712e-11 Final line search alpha, max atom move = 1 2.95712e-11 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81026 | 0.81026 | 0.81026 | 0.0 | 86.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029289 | 0.029289 | 0.029289 | 0.0 | 3.12 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00062895 | 0.00062895 | 0.00062895 | 0.0 | 0.07 Other | | 0.09896 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4279 ave 4279 max 4279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 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 : 82267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82267 -410.40004 -410.40004 -3.0017352 7.8971716 -6.0072529 -10.895124 -410.40004 0 82300 -410.40004 -410.40004 0.38401644 0.022884962 0.68566295 0.4435014 -410.40004 0 82400 -410.40004 -410.40004 0.064059713 -0.013962442 0.17672155 0.029420026 -410.40004 0 82500 -410.40004 -410.40004 0.0010016402 0.0017167505 0.00036380214 0.00092436786 -410.40004 0 82581 -410.40004 -410.40004 -0.00015062985 -0.0002560653 -8.1394726e-06 -0.00018768477 -410.40004 0 Loop time of 0.550495 on 1 procs for 314 steps with 116 atoms 56.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.40003682 -410.400037528 -410.400037528 Force two-norm initial, final = 0.0130126 2.92525e-07 Force max component initial, final = 0.00932034 2.19052e-07 Final line search alpha, max atom move = 1 2.19052e-07 Iterations, force evaluations = 314 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49134 | 0.49134 | 0.49134 | 0.0 | 89.25 Neigh | 0.0015421 | 0.0015421 | 0.0015421 | 0.0 | 0.28 Comm | 0.018502 | 0.018502 | 0.018502 | 0.0 | 3.36 Output | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.01 Modify | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.05 Other | | 0.03876 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4279 ave 4279 max 4279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 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 : 82581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82581 -410.4012 -410.4012 -4.7764633 8.9022621 -8.0225258 -15.209126 -410.4012 0 82600 -410.4012 -410.4012 -0.33998629 0.51531515 -0.44217489 -1.0930991 -410.4012 0 82700 -410.4012 -410.4012 -0.051080981 -0.042595266 0.14356247 -0.25421015 -410.4012 0 82800 -410.4012 -410.4012 0.051678992 0.01649898 0.072219378 0.066318619 -410.4012 0 82900 -410.4012 -410.4012 -0.00080894463 -0.0025157186 -0.0032330831 0.0033219678 -410.4012 0 83000 -410.4012 -410.4012 3.577764e-06 1.0099726e-05 9.2308709e-06 -8.5973052e-06 -410.4012 0 83100 -410.4012 -410.4012 -4.9659792e-09 7.7776298e-09 -1.5347682e-08 -7.3278856e-09 -410.4012 0 83195 -410.4012 -410.4012 -3.6411651e-09 -6.263696e-09 3.0130643e-09 -7.6728635e-09 -410.4012 0 Loop time of 0.706038 on 1 procs for 614 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.40119837 -410.401199612 -410.401199612 Force two-norm initial, final = 0.0171082 9.31737e-12 Force max component initial, final = 0.0130108 6.56383e-12 Final line search alpha, max atom move = 1 6.56383e-12 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61775 | 0.61775 | 0.61775 | 0.0 | 87.50 Neigh | 0.0022764 | 0.0022764 | 0.0022764 | 0.0 | 0.32 Comm | 0.016652 | 0.016652 | 0.016652 | 0.0 | 2.36 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00054455 | 0.00054455 | 0.00054455 | 0.0 | 0.08 Other | | 0.06871 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4279 ave 4279 max 4279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 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 : 83195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83195 -410.40261 -410.40261 -4.5189687 13.176731 -11.371774 -15.361863 -410.40261 0 83200 -410.40261 -410.40261 3.2903588 13.829599 -0.3221044 -3.6364177 -410.40261 0 83300 -410.40261 -410.40261 -0.00092607539 0.090300221 -0.1192224 0.026143951 -410.40261 0 83400 -410.40261 -410.40261 -0.01187432 -0.019398112 -0.0098478672 -0.0063769793 -410.40261 0 83500 -410.40261 -410.40261 -9.6633702e-05 0.00022232998 0.00016063028 -0.00067286137 -410.40261 0 83600 -410.40261 -410.40261 3.6528052e-07 1.0083037e-06 6.8032195e-06 -6.7156817e-06 -410.40261 0 83675 -410.40261 -410.40261 -5.7219083e-09 -6.8791879e-09 -1.7303355e-08 7.0168178e-09 -410.40261 0 Loop time of 0.48383 on 1 procs for 480 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 = -410.402606796 -410.402608341 -410.402608341 Force two-norm initial, final = 0.0204242 1.95711e-11 Force max component initial, final = 0.0131414 1.48023e-11 Final line search alpha, max atom move = 1 1.48023e-11 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42787 | 0.42787 | 0.42787 | 0.0 | 88.43 Neigh | 0.0015521 | 0.0015521 | 0.0015521 | 0.0 | 0.32 Comm | 0.012891 | 0.012891 | 0.012891 | 0.0 | 2.66 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.02 Modify | 0.00048327 | 0.00048327 | 0.00048327 | 0.0 | 0.10 Other | | 0.04096 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4280 ave 4280 max 4280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 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 : 83675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83675 -410.40425 -410.40425 -4.6394526 15.653467 -11.921421 -17.650403 -410.40425 0 83700 -410.40426 -410.40426 -0.28518637 -0.82883399 0.10254721 -0.12927232 -410.40426 0 83800 -410.40426 -410.40426 0.25884386 0.12102745 0.44650194 0.20900218 -410.40426 0 83900 -410.40426 -410.40426 -0.025261071 -0.036151867 0.05290366 -0.092535005 -410.40426 0 84000 -410.40426 -410.40426 -0.00016295052 0.00052808204 -0.00064966895 -0.00036726465 -410.40426 0 84052 -410.40426 -410.40426 5.5341214e-06 -6.3900468e-05 -4.2985771e-05 0.0001234886 -410.40426 0 Loop time of 0.487983 on 1 procs for 377 steps with 116 atoms 76.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.404253565 -410.404255494 -410.404255494 Force two-norm initial, final = 0.0232411 1.65174e-07 Force max component initial, final = 0.0150991 1.05639e-07 Final line search alpha, max atom move = 1 1.05639e-07 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44243 | 0.44243 | 0.44243 | 0.0 | 90.66 Neigh | 0.0015743 | 0.0015743 | 0.0015743 | 0.0 | 0.32 Comm | 0.010174 | 0.010174 | 0.010174 | 0.0 | 2.08 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.0003593 | 0.0003593 | 0.0003593 | 0.0 | 0.07 Other | | 0.03336 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4280 ave 4280 max 4280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 84052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84052 -410.40622 -410.40622 -30.411083 -38.898502 -17.528838 -34.805909 -410.40622 0 84100 -410.40623 -410.40623 0.055616133 -0.88444017 1.140698 -0.089409449 -410.40623 0 84200 -410.40623 -410.40623 0.43503506 -0.2045441 1.1356959 0.37395341 -410.40623 0 84300 -410.40623 -410.40623 0.41094977 0.80723319 0.13121472 0.2944014 -410.40623 0 84400 -410.40623 -410.40623 0.13792769 0.2805267 -0.051360579 0.18461695 -410.40623 0 84500 -410.40623 -410.40623 -1.0351632e-05 -6.2704036e-05 -0.00015140853 0.00018305767 -410.40623 0 84600 -410.40623 -410.40623 -7.1699109e-07 3.2141137e-07 3.75249e-07 -2.8476336e-06 -410.40623 0 84627 -410.40623 -410.40623 -6.4093234e-09 -1.6656848e-08 -6.0638533e-09 3.4927309e-09 -410.40623 0 Loop time of 0.609313 on 1 procs for 575 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.406218295 -410.40622731 -410.40622731 Force two-norm initial, final = 0.0484967 5.19718e-11 Force max component initial, final = 0.0332756 1.42491e-11 Final line search alpha, max atom move = 1 1.42491e-11 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.542 | 0.542 | 0.542 | 0.0 | 88.95 Neigh | 0.0019259 | 0.0019259 | 0.0019259 | 0.0 | 0.32 Comm | 0.015459 | 0.015459 | 0.015459 | 0.0 | 2.54 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.02 Modify | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 0.08 Other | | 0.04931 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4280 ave 4280 max 4280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 84627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84627 -410.40863 -410.40863 -26.951858 -27.435406 -18.857433 -34.562736 -410.40863 0 84700 -410.40864 -410.40864 -0.39891691 -0.6626495 -0.10241461 -0.43168661 -410.40864 0 84800 -410.40864 -410.40864 -0.0037421932 -0.011320655 0.0016296511 -0.0015355756 -410.40864 0 84900 -410.40864 -410.40864 -5.0006389e-05 -7.0647265e-05 -2.924166e-05 -5.0130242e-05 -410.40864 0 85000 -410.40864 -410.40864 4.530126e-07 2.3116476e-06 -2.2565208e-07 -7.2695777e-07 -410.40864 0 85100 -410.40864 -410.40864 -1.9689746e-09 -3.2114891e-09 -2.0591355e-09 -6.3629916e-10 -410.40864 0 85155 -410.40864 -410.40864 2.2670124e-09 -5.4826966e-09 2.1870256e-09 1.0096708e-08 -410.40864 0 Loop time of 0.807813 on 1 procs for 528 steps with 116 atoms 63.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.408633341 -410.408641087 -410.408641087 Force two-norm initial, final = 0.0425502 1.00576e-11 Force max component initial, final = 0.0295659 8.63692e-12 Final line search alpha, max atom move = 1 8.63692e-12 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73312 | 0.73312 | 0.73312 | 0.0 | 90.75 Neigh | 0.0032105 | 0.0032105 | 0.0032105 | 0.0 | 0.40 Comm | 0.014161 | 0.014161 | 0.014161 | 0.0 | 1.75 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.00049257 | 0.00049257 | 0.00049257 | 0.0 | 0.06 Other | | 0.05675 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4280 ave 4280 max 4280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85155 -410.4113 -410.4113 -2.4875286 31.855302 -16.446271 -22.871617 -410.4113 0 85200 -410.4113 -410.4113 0.18915739 0.49896634 -0.45089484 0.51940068 -410.4113 0 85300 -410.4113 -410.4113 0.12502491 0.16588241 0.056693391 0.15249894 -410.4113 0 85364 -410.4113 -410.4113 0.00016791144 -0.00013287011 0.00080481283 -0.00016820839 -410.4113 0 Loop time of 0.391913 on 1 procs for 209 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.411300461 -410.411303651 -410.411303651 Force two-norm initial, final = 0.036977 7.55723e-07 Force max component initial, final = 0.0272494 6.88452e-07 Final line search alpha, max atom move = 1 6.88452e-07 Iterations, force evaluations = 209 418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36887 | 0.36887 | 0.36887 | 0.0 | 94.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0054848 | 0.0054848 | 0.0054848 | 0.0 | 1.40 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.01 Modify | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.05 Other | | 0.01735 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4280 ave 4280 max 4280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85364 -410.41422 -410.41422 -23.982487 -9.8120848 -22.484166 -39.651209 -410.41422 0 85400 -410.41422 -410.41422 -2.8672372 -3.4255514 -3.8302905 -1.3458697 -410.41422 0 85500 -410.41422 -410.41422 -0.0046434332 -0.0075416457 -0.006686065 0.00029741122 -410.41422 0 85531 -410.41422 -410.41422 0.10230093 0.10175885 0.13429236 0.070851595 -410.41422 0 Loop time of 0.190327 on 1 procs for 167 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.414215516 -410.414223529 -410.414223529 Force two-norm initial, final = 0.0413281 0.000157195 Force max component initial, final = 0.033918 0.000114873 Final line search alpha, max atom move = 1 0.000114873 Iterations, force evaluations = 167 334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15441 | 0.15441 | 0.15441 | 0.0 | 81.13 Neigh | 0.014211 | 0.014211 | 0.014211 | 0.0 | 7.47 Comm | 0.0052776 | 0.0052776 | 0.0052776 | 0.0 | 2.77 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.02 Modify | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.09 Other | | 0.01621 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85531 -410.41754 -410.41754 -45.539735 -52.075633 -28.194999 -56.348572 -410.41754 0 85600 -410.41756 -410.41756 1.2934175 1.937034 1.1259865 0.81723212 -410.41756 0 85700 -410.41756 -410.41756 -0.20352167 0.060445373 -0.04160188 -0.62940851 -410.41756 0 85800 -410.41756 -410.41756 -0.022189766 0.24074158 -0.32144604 0.014135158 -410.41756 0 85900 -410.41756 -410.41756 0.00086960505 -0.0055454062 0.015594639 -0.0074404177 -410.41756 0 86000 -410.41756 -410.41756 -3.2733677e-06 -6.8431615e-05 4.6987176e-05 1.1624336e-05 -410.41756 0 86100 -410.41756 -410.41756 -3.3945013e-08 -8.9332804e-07 8.2216904e-07 -3.0676037e-08 -410.41756 0 86106 -410.41756 -410.41756 6.9302599e-07 6.5751484e-07 7.2002049e-07 7.0154265e-07 -410.41756 0 Loop time of 0.592983 on 1 procs for 575 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.41753813 -410.41755571 -410.41755571 Force two-norm initial, final = 0.0716866 1.08238e-09 Force max component initial, final = 0.0482001 6.15871e-10 Final line search alpha, max atom move = 1 6.15871e-10 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51672 | 0.51672 | 0.51672 | 0.0 | 87.14 Neigh | 0.0051162 | 0.0051162 | 0.0051162 | 0.0 | 0.86 Comm | 0.017046 | 0.017046 | 0.017046 | 0.0 | 2.87 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00053 | 0.00053 | 0.00053 | 0.0 | 0.09 Other | | 0.05344 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86106 -410.42122 -410.42122 -8.727921 32.62291 -22.507195 -36.299478 -410.42122 0 86200 -410.42122 -410.42122 0.80338649 0.72620217 -0.40217499 2.0861323 -410.42122 0 86300 -410.42122 -410.42122 0.6844433 0.63709034 0.88718803 0.52905152 -410.42122 0 86400 -410.42123 -410.42123 0.33349504 0.55586774 0.31616043 0.12845694 -410.42123 0 86500 -410.42123 -410.42123 0.40561545 0.50032418 0.30517868 0.41134349 -410.42123 0 86600 -410.42123 -410.42123 0.0081631667 0.0014304269 0.0017565456 0.021302528 -410.42123 0 86700 -410.42123 -410.42123 0.0002047008 0.00026438233 0.00027988818 6.9831892e-05 -410.42123 0 86800 -410.42123 -410.42123 -9.7090219e-06 7.9440022e-06 -1.2416128e-05 -2.465494e-05 -410.42123 0 86900 -410.42123 -410.42123 2.7995752e-08 2.5547094e-08 3.369139e-08 2.474877e-08 -410.42123 0 87000 -410.42123 -410.42123 -4.5137012e-09 -1.0167606e-08 -5.0740228e-09 1.7005254e-09 -410.42123 0 87030 -410.42123 -410.42123 -4.2232166e-09 1.1159589e-09 -1.0548169e-08 -3.2374399e-09 -410.42123 0 Loop time of 1.17769 on 1 procs for 924 steps with 116 atoms 81.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.421217361 -410.421225044 -410.421225044 Force two-norm initial, final = 0.0469953 1.07776e-11 Force max component initial, final = 0.0310492 9.02254e-12 Final line search alpha, max atom move = 1 9.02254e-12 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0011 | 1.0011 | 1.0011 | 0.0 | 85.01 Neigh | 0.0011098 | 0.0011098 | 0.0011098 | 0.0 | 0.09 Comm | 0.054969 | 0.054969 | 0.054969 | 0.0 | 4.67 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.016538 | 0.016538 | 0.016538 | 0.0 | 1.40 Other | | 0.1038 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 87030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87030 -410.42509 -410.42509 -12.934699 26.436975 -25.735705 -39.505367 -410.42509 0 87100 -410.4251 -410.4251 3.1685153 1.1504286 3.7176544 4.6374628 -410.4251 0 87200 -410.4251 -410.4251 -0.21523069 -0.59216683 -0.65997833 0.60645311 -410.4251 0 87300 -410.4251 -410.4251 -0.045145511 0.42241943 -0.51792809 -0.039927881 -410.4251 0 87400 -410.4251 -410.4251 -0.014210803 -0.025417969 -0.0021504757 -0.015063963 -410.4251 0 87500 -410.4251 -410.4251 -1.6514502e-05 -1.5504179e-05 -1.7803844e-05 -1.6235485e-05 -410.4251 0 87524 -410.4251 -410.4251 -8.3384901e-06 -6.7838558e-06 -9.4817922e-06 -8.7498223e-06 -410.4251 0 Loop time of 0.490162 on 1 procs for 494 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.425093304 -410.425102147 -410.425102147 Force two-norm initial, final = 0.0474827 1.25088e-08 Force max component initial, final = 0.0337911 8.1103e-09 Final line search alpha, max atom move = 1 8.1103e-09 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42948 | 0.42948 | 0.42948 | 0.0 | 87.62 Neigh | 0.0035079 | 0.0035079 | 0.0035079 | 0.0 | 0.72 Comm | 0.013726 | 0.013726 | 0.013726 | 0.0 | 2.80 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00046706 | 0.00046706 | 0.00046706 | 0.0 | 0.10 Other | | 0.0429 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 87524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87524 -410.42919 -410.42919 -16.887804 24.883081 -28.241541 -47.304954 -410.42919 0 87600 -410.42921 -410.42921 1.0718393 3.2040108 -0.34683534 0.3583425 -410.42921 0 87700 -410.42921 -410.42921 0.24511234 0.35102705 0.025422122 0.35888785 -410.42921 0 87800 -410.42921 -410.42921 0.033486357 0.0256072 0.0034344592 0.071417412 -410.42921 0 87900 -410.42921 -410.42921 0.021232303 0.022334076 0.023341681 0.018021152 -410.42921 0 88000 -410.42921 -410.42921 5.5443192e-06 -5.5885844e-05 -1.0244002e-05 8.2762804e-05 -410.42921 0 88100 -410.42921 -410.42921 -4.5764262e-07 -3.7074111e-07 -6.3225993e-07 -3.6992683e-07 -410.42921 0 88200 -410.42921 -410.42921 -3.8655741e-09 -1.1632572e-08 6.1245617e-09 -6.0887125e-09 -410.42921 0 88237 -410.42921 -410.42921 -3.3340551e-09 -4.5237418e-09 -1.5144337e-09 -3.9639899e-09 -410.42921 0 Loop time of 0.856426 on 1 procs for 713 steps with 116 atoms 87.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.429193016 -410.429205921 -410.429205921 Force two-norm initial, final = 0.0533024 5.47899e-12 Force max component initial, final = 0.040462 3.86921e-12 Final line search alpha, max atom move = 1 3.86921e-12 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76065 | 0.76065 | 0.76065 | 0.0 | 88.82 Neigh | 0.0038993 | 0.0038993 | 0.0038993 | 0.0 | 0.46 Comm | 0.021624 | 0.021624 | 0.021624 | 0.0 | 2.52 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.00068688 | 0.00068688 | 0.00068688 | 0.0 | 0.08 Other | | 0.0694 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88237 -410.4335 -410.4335 -17.000837 29.414184 -30.780077 -49.636618 -410.4335 0 88300 -410.43352 -410.43352 1.4698408 3.4480043 4.4783983 -3.5168802 -410.43352 0 88400 -410.43352 -410.43352 -0.10199881 0.012990264 -0.61872884 0.29974216 -410.43352 0 88500 -410.43352 -410.43352 -0.060144602 -0.058818938 0.59107313 -0.712688 -410.43352 0 88600 -410.43352 -410.43352 0.0012362946 0.054695351 -0.063083477 0.01209701 -410.43352 0 88700 -410.43352 -410.43352 6.6710983e-07 -5.3263042e-05 -6.7988794e-06 6.2063251e-05 -410.43352 0 88757 -410.43352 -410.43352 8.0798942e-07 1.1000626e-06 6.6208733e-07 6.6181834e-07 -410.43352 0 Loop time of 0.563348 on 1 procs for 520 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.433504678 -410.433518099 -410.433518099 Force two-norm initial, final = 0.0573848 1.24974e-09 Force max component initial, final = 0.0424557 9.40878e-10 Final line search alpha, max atom move = 1 9.40878e-10 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49001 | 0.49001 | 0.49001 | 0.0 | 86.98 Neigh | 0.0045266 | 0.0045266 | 0.0045266 | 0.0 | 0.80 Comm | 0.016056 | 0.016056 | 0.016056 | 0.0 | 2.85 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00055265 | 0.00055265 | 0.00055265 | 0.0 | 0.10 Other | | 0.0521 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 88757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88757 -410.43801 -410.43801 -17.083271 34.387555 -33.286938 -52.35043 -410.43801 0 88800 -410.43802 -410.43802 -0.16492023 7.075503 -5.8717552 -1.6985086 -410.43802 0 88900 -410.43802 -410.43802 -1.4398578 -2.9431958 -2.5528129 1.1764354 -410.43802 0 89000 -410.43802 -410.43802 -0.062637416 -0.69612634 -0.094842677 0.60305677 -410.43802 0 89100 -410.43802 -410.43802 -0.29778132 -0.66499763 -0.06020676 -0.16813958 -410.43802 0 89200 -410.43802 -410.43802 0.0016340195 0.001577623 0.0011847195 0.0021397161 -410.43802 0 89300 -410.43802 -410.43802 -9.2466118e-06 -1.6370547e-06 -2.8477825e-05 2.3750443e-06 -410.43802 0 89400 -410.43802 -410.43802 4.3477737e-10 3.3385428e-09 6.8465946e-09 -8.8808053e-09 -410.43802 0 89500 -410.43802 -410.43802 2.2367219e-09 -5.293173e-09 9.1240008e-09 2.8793378e-09 -410.43802 0 89566 -410.43802 -410.43802 -4.725994e-09 -4.678697e-09 -8.7846098e-09 -7.1467521e-10 -410.43802 0 Loop time of 1.00691 on 1 procs for 809 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.438008817 -410.43802345 -410.43802345 Force two-norm initial, final = 0.0620194 8.6109e-12 Force max component initial, final = 0.0447762 7.51361e-12 Final line search alpha, max atom move = 1 7.51361e-12 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88491 | 0.88491 | 0.88491 | 0.0 | 87.88 Neigh | 0.0043178 | 0.0043178 | 0.0043178 | 0.0 | 0.43 Comm | 0.036828 | 0.036828 | 0.036828 | 0.0 | 3.66 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00082994 | 0.00082994 | 0.00082994 | 0.0 | 0.08 Other | | 0.07986 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89566 -410.44271 -410.44271 -20.740552 33.888047 -35.979554 -60.130149 -410.44271 0 89600 -410.44273 -410.44273 6.2774034 13.407221 -0.99580757 6.4207966 -410.44273 0 89700 -410.44273 -410.44273 0.20242614 0.10385654 0.24453523 0.25888665 -410.44273 0 89800 -410.44273 -410.44273 -0.0075310666 -0.087957735 0.082735961 -0.017371426 -410.44273 0 89900 -410.44273 -410.44273 -0.00016573767 -0.00033819923 -3.1010562e-05 -0.00012800321 -410.44273 0 90000 -410.44273 -410.44273 5.8899779e-08 1.6132969e-07 1.2339535e-07 -1.080257e-07 -410.44273 0 90100 -410.44273 -410.44273 -2.1557112e-09 -1.6930256e-09 -2.5781815e-09 -2.1959265e-09 -410.44273 0 90200 -410.44273 -410.44273 -6.9363697e-10 -6.0831079e-11 -1.1274884e-09 -8.9259143e-10 -410.44273 0 90287 -410.44273 -410.44273 -5.8983282e-10 -1.6052128e-10 -4.0231427e-10 -1.2066629e-09 -410.44273 0 Loop time of 0.852714 on 1 procs for 721 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.442711268 -410.44272946 -410.44272946 Force two-norm initial, final = 0.0681243 1.4448e-12 Force max component initial, final = 0.0514294 1.03208e-12 Final line search alpha, max atom move = 1 1.03208e-12 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70911 | 0.70911 | 0.70911 | 0.0 | 83.16 Neigh | 0.0077097 | 0.0077097 | 0.0077097 | 0.0 | 0.90 Comm | 0.0492 | 0.0492 | 0.0492 | 0.0 | 5.77 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00072622 | 0.00072622 | 0.00072622 | 0.0 | 0.09 Other | | 0.08581 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 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 : 90287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90287 -410.44761 -410.44761 -21.199011 34.952323 -37.261468 -61.287888 -410.44761 0 90300 -410.44762 -410.44762 9.7263005 7.8677782 21.06802 0.24310298 -410.44762 0 90400 -410.44763 -410.44763 0.85135213 -0.84776443 -0.12480771 3.5266285 -410.44763 0 90500 -410.44763 -410.44763 0.12323579 -0.032369161 0.27026296 0.13181356 -410.44763 0 90600 -410.44763 -410.44763 0.055084816 0.099167291 0.1163085 -0.05022134 -410.44763 0 90629 -410.44763 -410.44763 -0.023818207 0.021618767 -0.095211506 0.0021381171 -410.44763 0 Loop time of 0.528403 on 1 procs for 342 steps with 116 atoms 68.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.447610714 -410.447628879 -410.447628879 Force two-norm initial, final = 0.0698784 8.7834e-05 Force max component initial, final = 0.0524185 8.14327e-05 Final line search alpha, max atom move = 1 8.14327e-05 Iterations, force evaluations = 342 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46583 | 0.46583 | 0.46583 | 0.0 | 88.16 Neigh | 0.0070107 | 0.0070107 | 0.0070107 | 0.0 | 1.33 Comm | 0.010649 | 0.010649 | 0.010649 | 0.0 | 2.02 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.00035262 | 0.00035262 | 0.00035262 | 0.0 | 0.07 Other | | 0.04448 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90629 -410.45267 -410.45267 -18.566385 38.946072 -37.755942 -56.889283 -410.45267 0 90700 -410.45268 -410.45268 -0.03290235 0.038494786 0.7610334 -0.89823524 -410.45268 0 90800 -410.45268 -410.45268 -0.0075348797 -0.10552007 0.25352681 -0.17061138 -410.45268 0 90900 -410.45268 -410.45268 0.095711414 0.10622069 0.12784777 0.053065782 -410.45268 0 91000 -410.45268 -410.45268 0.00022469803 -0.00041208964 0.0012775626 -0.00019137887 -410.45268 0 91100 -410.45268 -410.45268 3.2945619e-06 4.7254787e-06 -1.8485403e-06 7.0067471e-06 -410.45268 0 91200 -410.45268 -410.45268 3.225193e-08 2.311857e-08 4.6978364e-08 2.6658858e-08 -410.45268 0 91300 -410.45268 -410.45268 9.1956926e-09 9.5442757e-09 -5.6818325e-09 2.3724635e-08 -410.45268 0 91313 -410.45268 -410.45268 1.2854169e-09 -1.0226066e-08 4.0110193e-09 1.0071297e-08 -410.45268 0 Loop time of 0.777018 on 1 procs for 684 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.452668321 -410.452684877 -410.452684877 Force two-norm initial, final = 0.068801 1.29206e-11 Force max component initial, final = 0.0486555 8.74558e-12 Final line search alpha, max atom move = 1 8.74558e-12 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65857 | 0.65857 | 0.65857 | 0.0 | 84.76 Neigh | 0.004741 | 0.004741 | 0.004741 | 0.0 | 0.61 Comm | 0.032502 | 0.032502 | 0.032502 | 0.0 | 4.18 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00067258 | 0.00067258 | 0.00067258 | 0.0 | 0.09 Other | | 0.0804 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91313 -410.45788 -410.45788 -17.592401 41.930565 -38.066641 -56.641126 -410.45788 0 91400 -410.45789 -410.45789 -0.7354602 0.42484874 -1.1431301 -1.4880993 -410.45789 0 91500 -410.45789 -410.45789 -0.94213219 -1.3477049 -1.3607031 -0.11798853 -410.45789 0 91600 -410.45789 -410.45789 -0.19434742 0.20403316 -0.50974264 -0.27733278 -410.45789 0 91700 -410.45789 -410.45789 0.029930112 0.033850176 0.029537123 0.026403038 -410.45789 0 91800 -410.45789 -410.45789 0.0017304007 0.0014075032 0.0019511906 0.0018325084 -410.45789 0 91802 -410.45789 -410.45789 -0.00014320022 -0.00013882439 -0.00020167271 -8.9103572e-05 -410.45789 0 Loop time of 0.527857 on 1 procs for 489 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 = -410.457876471 -410.457893397 -410.457893397 Force two-norm initial, final = 0.0701031 3.23857e-07 Force max component initial, final = 0.0484425 1.72482e-07 Final line search alpha, max atom move = 1 1.72482e-07 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45485 | 0.45485 | 0.45485 | 0.0 | 86.17 Neigh | 0.012301 | 0.012301 | 0.012301 | 0.0 | 2.33 Comm | 0.014351 | 0.014351 | 0.014351 | 0.0 | 2.72 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00047851 | 0.00047851 | 0.00047851 | 0.0 | 0.09 Other | | 0.04578 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4275 ave 4275 max 4275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91802 -410.46322 -410.46322 -19.520692 41.186472 -39.448377 -60.300172 -410.46322 0 91900 -410.46324 -410.46324 -1.0573895 -1.787061 -0.79357688 -0.59153063 -410.46324 0 92000 -410.46324 -410.46324 -0.71373673 0.014921114 -0.93213648 -1.2239948 -410.46324 0 92100 -410.46324 -410.46324 -1.0181605 -1.7181516 -1.0517086 -0.28462147 -410.46324 0 92200 -410.46324 -410.46324 -0.010983298 -0.08223343 0.0081433305 0.041140207 -410.46324 0 92300 -410.46324 -410.46324 0.0016549842 -0.001063641 0.010672564 -0.0046439701 -410.46324 0 92317 -410.46324 -410.46324 0.0015200972 -0.0020006498 0.002672519 0.0038884224 -410.46324 0 Loop time of 0.62947 on 1 procs for 515 steps with 116 atoms 83.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.463223988 -410.463243914 -410.463243914 Force two-norm initial, final = 0.0727564 4.5407e-06 Force max component initial, final = 0.0515711 3.32558e-06 Final line search alpha, max atom move = 1 3.32558e-06 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56168 | 0.56168 | 0.56168 | 0.0 | 89.23 Neigh | 0.0049379 | 0.0049379 | 0.0049379 | 0.0 | 0.78 Comm | 0.01506 | 0.01506 | 0.01506 | 0.0 | 2.39 Output | 8.75e-05 | 8.75e-05 | 8.75e-05 | 0.0 | 0.01 Modify | 0.00050592 | 0.00050592 | 0.00050592 | 0.0 | 0.08 Other | | 0.0472 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4275 ave 4275 max 4275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92317 -410.46869 -410.46869 -20.515425 43.669672 -42.364121 -62.851827 -410.46869 0 92400 -410.46872 -410.46872 2.9352735 0.84654216 4.9370185 3.0222598 -410.46872 0 92500 -410.46872 -410.46872 -0.66035968 -1.4157875 -0.69211481 0.12682329 -410.46872 0 92600 -410.46872 -410.46872 -0.79645399 -0.078085007 -1.0970282 -1.2142487 -410.46872 0 92700 -410.46872 -410.46872 -0.0067606271 -0.0095081288 -0.0080887233 -0.0026850291 -410.46872 0 92800 -410.46872 -410.46872 0.00076234107 0.00060423899 0.00089809144 0.00078469279 -410.46872 0 92900 -410.46872 -410.46872 2.7649043e-06 8.0822536e-06 9.9054506e-06 -9.6929911e-06 -410.46872 0 93000 -410.46872 -410.46872 -2.3341947e-08 -2.0799042e-08 -7.6960187e-08 2.7733388e-08 -410.46872 0 93100 -410.46872 -410.46872 1.0232633e-08 -3.5469211e-08 2.9142505e-08 3.7024603e-08 -410.46872 0 93137 -410.46872 -410.46872 -8.694886e-10 8.4714143e-10 -1.3674021e-10 -3.318867e-09 -410.46872 0 Loop time of 0.907922 on 1 procs for 820 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.468694875 -410.468716337 -410.468716337 Force two-norm initial, final = 0.0765352 3.20613e-12 Force max component initial, final = 0.0537524 2.83842e-12 Final line search alpha, max atom move = 1 2.83842e-12 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80746 | 0.80746 | 0.80746 | 0.0 | 88.94 Neigh | 0.0042391 | 0.0042391 | 0.0042391 | 0.0 | 0.47 Comm | 0.022728 | 0.022728 | 0.022728 | 0.0 | 2.50 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00087404 | 0.00087404 | 0.00087404 | 0.0 | 0.10 Other | | 0.07247 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4283 ave 4283 max 4283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93137 -410.47427 -410.47427 -19.628524 46.389845 -44.285855 -60.989561 -410.47427 0 93200 -410.47429 -410.47429 -3.0876841 -4.4969948 0.063985399 -4.8300429 -410.47429 0 93300 -410.47429 -410.47429 -0.14473701 -0.84258285 0.41068362 -0.002311813 -410.47429 0 93400 -410.47429 -410.47429 0.80558965 0.45804098 0.76158048 1.1971475 -410.47429 0 93500 -410.47429 -410.47429 -0.80204882 -0.95157972 -0.89041475 -0.56415197 -410.47429 0 93600 -410.47429 -410.47429 0.0038233552 0.028722387 0.012795824 -0.030048146 -410.47429 0 93700 -410.47429 -410.47429 0.0054070139 0.020048655 -0.0047949875 0.00096737383 -410.47429 0 93800 -410.47429 -410.47429 5.3271383e-05 0.00065427521 -0.0002724064 -0.00022205467 -410.47429 0 93900 -410.47429 -410.47429 -2.9482146e-07 1.3828851e-06 -1.1791075e-06 -1.0882419e-06 -410.47429 0 94000 -410.47429 -410.47429 -7.9419283e-09 -1.6642529e-08 -7.5146793e-09 3.3142389e-10 -410.47429 0 94100 -410.47429 -410.47429 1.3613194e-09 2.7829854e-09 1.1219977e-09 1.7897503e-10 -410.47429 0 94163 -410.47429 -410.47429 -1.7410213e-09 5.8353299e-10 -2.6318043e-09 -3.1747925e-09 -410.47429 0 Loop time of 1.36808 on 1 procs for 1026 steps with 116 atoms 78.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.474267116 -410.474287017 -410.474287017 Force two-norm initial, final = 0.0774071 4.04242e-12 Force max component initial, final = 0.0521587 2.71515e-12 Final line search alpha, max atom move = 1 2.71515e-12 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1688 | 1.1688 | 1.1688 | 0.0 | 85.43 Neigh | 0.003499 | 0.003499 | 0.003499 | 0.0 | 0.26 Comm | 0.059659 | 0.059659 | 0.059659 | 0.0 | 4.36 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.02 Modify | 0.0010586 | 0.0010586 | 0.0010586 | 0.0 | 0.08 Other | | 0.1349 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4283 ave 4283 max 4283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94163 -410.47993 -410.47993 -19.025309 47.399211 -44.568171 -59.906966 -410.47993 0 94200 -410.47995 -410.47995 -0.62352402 0.14729861 -1.7899979 -0.22787279 -410.47995 0 94300 -410.47995 -410.47995 -0.06447202 0.22196488 0.35761059 -0.77299153 -410.47995 0 94400 -410.47995 -410.47995 0.16996356 0.32782447 0.14154287 0.040523333 -410.47995 0 94500 -410.47995 -410.47995 -0.055649886 0.063187593 -0.12657077 -0.10356648 -410.47995 0 94600 -410.47995 -410.47995 -0.00081309518 0.0031157318 -0.0063965254 0.00084150798 -410.47995 0 94700 -410.47995 -410.47995 -5.7412055e-06 6.382995e-05 -2.2631118e-05 -5.8422448e-05 -410.47995 0 94800 -410.47995 -410.47995 -2.6504981e-09 -4.1640244e-09 3.9778151e-09 -7.7652849e-09 -410.47995 0 94900 -410.47995 -410.47995 -2.0111466e-09 -3.6432989e-09 -4.0749108e-10 -1.9826497e-09 -410.47995 0 94991 -410.47995 -410.47995 2.6076969e-09 1.9171153e-09 3.7337797e-09 2.1721958e-09 -410.47995 0 Loop time of 0.93005 on 1 procs for 828 steps with 116 atoms 87.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.479929292 -410.479948707 -410.479948707 Force two-norm initial, final = 0.0774292 4.16164e-12 Force max component initial, final = 0.051232 3.19313e-12 Final line search alpha, max atom move = 1 3.19313e-12 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79429 | 0.79429 | 0.79429 | 0.0 | 85.40 Neigh | 0.020067 | 0.020067 | 0.020067 | 0.0 | 2.16 Comm | 0.022858 | 0.022858 | 0.022858 | 0.0 | 2.46 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00075555 | 0.00075555 | 0.00075555 | 0.0 | 0.08 Other | | 0.09192 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4283 ave 4283 max 4283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94991 -410.48566 -410.48566 -17.799372 48.092625 -43.615471 -57.875271 -410.48566 0 95000 -410.48567 -410.48567 4.7419176 12.938088 -0.15584931 1.4435142 -410.48567 0 95100 -410.48567 -410.48567 -1.0068418 -1.0264564 0.32068265 -2.3147516 -410.48567 0 95200 -410.48567 -410.48567 -0.083072582 0.080697078 -0.10112559 -0.22878924 -410.48567 0 95300 -410.48567 -410.48567 -0.026251136 -0.0014553448 -0.07175368 -0.0055443824 -410.48567 0 95388 -410.48567 -410.48567 0.02932892 0.020495388 0.030072355 0.037419017 -410.48567 0 Loop time of 0.380207 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 = -410.485656424 -410.485674972 -410.485674972 Force two-norm initial, final = 0.076205 4.47227e-05 Force max component initial, final = 0.0494938 3.20005e-05 Final line search alpha, max atom move = 1 3.20005e-05 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33122 | 0.33122 | 0.33122 | 0.0 | 87.12 Neigh | 0.0052731 | 0.0052731 | 0.0052731 | 0.0 | 1.39 Comm | 0.010725 | 0.010725 | 0.010725 | 0.0 | 2.82 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00035357 | 0.00035357 | 0.00035357 | 0.0 | 0.09 Other | | 0.03255 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4283 ave 4283 max 4283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95388 -410.49142 -410.49142 -16.124982 51.910814 -45.219539 -55.066221 -410.49142 0 95400 -410.49143 -410.49143 -17.092844 -38.01054 -11.48301 -1.784984 -410.49143 0 95500 -410.49143 -410.49143 -0.10145307 -0.11195098 0.0082428992 -0.20065114 -410.49143 0 95561 -410.49143 -410.49143 -0.062785543 -0.12038724 0.10557476 -0.17354415 -410.49143 0 Loop time of 0.245068 on 1 procs for 173 steps with 116 atoms 76.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.491415232 -410.49143289 -410.49143289 Force two-norm initial, final = 0.0770942 0.000208079 Force max component initial, final = 0.0470909 0.000148412 Final line search alpha, max atom move = 1 0.000148412 Iterations, force evaluations = 173 346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21756 | 0.21756 | 0.21756 | 0.0 | 88.78 Neigh | 0.0046878 | 0.0046878 | 0.0046878 | 0.0 | 1.91 Comm | 0.0056541 | 0.0056541 | 0.0056541 | 0.0 | 2.31 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.01 Modify | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.07 Other | | 0.01696 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4283 ave 4283 max 4283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 95561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95561 -410.49719 -410.49719 -17.174195 52.992175 -47.583647 -56.931114 -410.49719 0 95600 -410.49721 -410.49721 2.2022218 12.721341 5.2229326 -11.337608 -410.49721 0 95700 -410.49721 -410.49721 -0.037786867 -0.00066077502 -0.050085927 -0.062613897 -410.49721 0 95800 -410.49721 -410.49721 -0.0027841178 -0.002370152 -0.0014786556 -0.0045035457 -410.49721 0 95831 -410.49721 -410.49721 3.4320332e-05 -7.3407264e-05 0.00016845427 7.9139924e-06 -410.49721 0 Loop time of 0.271858 on 1 procs for 270 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 = -410.497192779 -410.497211516 -410.497211516 Force two-norm initial, final = 0.0797011 1.93644e-07 Force max component initial, final = 0.0486851 1.44057e-07 Final line search alpha, max atom move = 1 1.44057e-07 Iterations, force evaluations = 270 540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23572 | 0.23572 | 0.23572 | 0.0 | 86.71 Neigh | 0.0043006 | 0.0043006 | 0.0043006 | 0.0 | 1.58 Comm | 0.0077419 | 0.0077419 | 0.0077419 | 0.0 | 2.85 Output | 4.7684e-05 | 4.7684e-05 | 4.7684e-05 | 0.0 | 0.02 Modify | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.10 Other | | 0.02378 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4284 ave 4284 max 4284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 95831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95831 -410.50299 -410.50299 -18.444129 52.26288 -48.169823 -59.425445 -410.50299 0 95900 -410.50301 -410.50301 5.6558204 4.6020241 5.5666747 6.7987622 -410.50301 0 96000 -410.50301 -410.50301 1.3966977 0.97671065 1.6027896 1.6105927 -410.50301 0 96100 -410.50301 -410.50301 0.037972801 -0.19422183 0.080362351 0.22777788 -410.50301 0 96200 -410.50301 -410.50301 -0.054300916 -0.024794816 -0.082293272 -0.055814661 -410.50301 0 96300 -410.50301 -410.50301 0.00016080407 0.00022930491 0.00010004995 0.00015305735 -410.50301 0 96400 -410.50301 -410.50301 2.2930179e-08 1.124189e-07 -1.1838976e-07 7.4761396e-08 -410.50301 0 96500 -410.50301 -410.50301 -4.2422215e-10 1.0749922e-10 4.2544228e-09 -5.6345884e-09 -410.50301 0 96566 -410.50301 -410.50301 3.3706066e-09 9.6337127e-09 1.0360838e-09 -5.5797677e-10 -410.50301 0 Loop time of 0.763572 on 1 procs for 735 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 = -410.502986134 -410.503006492 -410.503006492 Force two-norm initial, final = 0.0810897 8.87829e-12 Force max component initial, final = 0.0508175 8.23777e-12 Final line search alpha, max atom move = 1 8.23777e-12 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66696 | 0.66696 | 0.66696 | 0.0 | 87.35 Neigh | 0.00455 | 0.00455 | 0.00455 | 0.0 | 0.60 Comm | 0.021648 | 0.021648 | 0.021648 | 0.0 | 2.84 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00070858 | 0.00070858 | 0.00070858 | 0.0 | 0.09 Other | | 0.06955 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4284 ave 4284 max 4284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19439 ave 19439 max 19439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19439 Ave neighs/atom = 167.578 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 : 96566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96566 -410.50875 -410.50875 -16.816723 55.745725 -49.520744 -56.675149 -410.50875 0 96600 -410.50877 -410.50877 8.6644268 4.3519789 8.3720315 13.26927 -410.50877 0 96700 -410.50877 -410.50877 0.27360159 0.88459539 -0.11560999 0.051819355 -410.50877 0 96800 -410.50877 -410.50877 0.051524529 0.054931918 -0.045294709 0.14493638 -410.50877 0 96900 -410.50877 -410.50877 0.085279037 0.0023800445 0.16235691 0.091100155 -410.50877 0 97000 -410.50877 -410.50877 -3.0567131e-05 -0.00022074807 -0.00035564256 0.00048468925 -410.50877 0 97100 -410.50877 -410.50877 -8.8461205e-07 -7.0875716e-07 -9.9187292e-07 -9.5320607e-07 -410.50877 0 97200 -410.50877 -410.50877 -6.6750612e-09 -1.3435031e-08 3.3101338e-09 -9.9002865e-09 -410.50877 0 97261 -410.50877 -410.50877 -1.0407249e-08 -1.0624445e-08 -1.3792867e-08 -6.8044357e-09 -410.50877 0 Loop time of 0.799557 on 1 procs for 695 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.50875423 -410.508772949 -410.508772949 Force two-norm initial, final = 0.0817475 1.60983e-11 Force max component initial, final = 0.048465 1.1795e-11 Final line search alpha, max atom move = 1 1.1795e-11 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68693 | 0.68693 | 0.68693 | 0.0 | 85.91 Neigh | 0.0046387 | 0.0046387 | 0.0046387 | 0.0 | 0.58 Comm | 0.021539 | 0.021539 | 0.021539 | 0.0 | 2.69 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00078154 | 0.00078154 | 0.00078154 | 0.0 | 0.10 Other | | 0.08552 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4284 ave 4284 max 4284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19439 ave 19439 max 19439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19439 Ave neighs/atom = 167.578 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 : 97261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97261 -410.51447 -410.51447 -16.084703 58.567138 -50.77715 -56.044097 -410.51447 0 97300 -410.51448 -410.51448 -0.011913375 -2.8037872 -2.1655368 4.9335839 -410.51448 0 97400 -410.51448 -410.51448 0.099362082 -0.89616676 -0.182482 1.376735 -410.51448 0 97500 -410.51448 -410.51448 -0.015760033 -0.0083694127 0.21174596 -0.25065665 -410.51448 0 97600 -410.51448 -410.51448 0.0073511591 0.044545979 -0.027698363 0.0052058612 -410.51448 0 97700 -410.51448 -410.51448 -0.00021121877 -0.00019330186 -0.00034530163 -9.5052813e-05 -410.51448 0 97800 -410.51448 -410.51448 -2.7195743e-07 4.7695646e-07 -1.3003166e-06 7.4878741e-09 -410.51448 0 97870 -410.51448 -410.51448 1.5158083e-06 2.306164e-06 1.1878023e-06 1.0534588e-06 -410.51448 0 Loop time of 0.984903 on 1 procs for 609 steps with 116 atoms 64.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.514465069 -410.514483588 -410.514483588 Force two-norm initial, final = 0.0833583 2.40374e-09 Force max component initial, final = 0.0500822 1.97194e-09 Final line search alpha, max atom move = 1 1.97194e-09 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84369 | 0.84369 | 0.84369 | 0.0 | 85.66 Neigh | 0.0044661 | 0.0044661 | 0.0044661 | 0.0 | 0.45 Comm | 0.018143 | 0.018143 | 0.018143 | 0.0 | 1.84 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00061774 | 0.00061774 | 0.00061774 | 0.0 | 0.06 Other | | 0.1179 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4284 ave 4284 max 4284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19431 ave 19431 max 19431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19431 Ave neighs/atom = 167.509 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 : 97870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97870 -410.52011 -410.52011 -17.814467 57.502828 -52.09182 -58.854409 -410.52011 0 97900 -410.52013 -410.52013 -0.78811461 -2.4450827 -0.16784783 0.24858667 -410.52013 0 98000 -410.52013 -410.52013 0.061891794 0.3949914 0.008095976 -0.217412 -410.52013 0 98100 -410.52013 -410.52013 -0.016021151 0.047851002 0.013931603 -0.10984606 -410.52013 0 98200 -410.52013 -410.52013 -0.091963875 -0.082190487 -0.061581677 -0.13211946 -410.52013 0 98300 -410.52013 -410.52013 -0.00038643857 7.8103568e-05 -0.00013778329 -0.001099636 -410.52013 0 98400 -410.52013 -410.52013 9.606198e-08 8.904033e-08 1.088395e-07 9.0306109e-08 -410.52013 0 98500 -410.52013 -410.52013 -9.7054553e-09 -1.5624443e-08 -2.1324982e-10 -1.3278673e-08 -410.52013 0 98586 -410.52013 -410.52013 -3.3652924e-09 -3.167309e-09 -1.3344759e-09 -5.5940922e-09 -410.52013 0 Loop time of 1.1473 on 1 procs for 716 steps with 116 atoms 63.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.52011413 -410.520134474 -410.520134474 Force two-norm initial, final = 0.0849765 5.84553e-12 Force max component initial, final = 0.0503273 4.78367e-12 Final line search alpha, max atom move = 1 4.78367e-12 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98548 | 0.98548 | 0.98548 | 0.0 | 85.90 Neigh | 0.020831 | 0.020831 | 0.020831 | 0.0 | 1.82 Comm | 0.038904 | 0.038904 | 0.038904 | 0.0 | 3.39 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.01 Modify | 0.00073075 | 0.00073075 | 0.00073075 | 0.0 | 0.06 Other | | 0.1012 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4284 ave 4284 max 4284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 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 : 98586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98586 -410.52568 -410.52568 -17.785196 58.0158 -54.560854 -56.810534 -410.52568 0 98600 -410.5257 -410.5257 -8.9591834 -1.34425 -10.757625 -14.775676 -410.5257 0 98700 -410.5257 -410.5257 -0.17913076 -0.58239661 -0.12125853 0.16626285 -410.5257 0 98800 -410.5257 -410.5257 -0.076511323 -0.13498723 -0.23200189 0.13745515 -410.5257 0 98900 -410.5257 -410.5257 -0.060037753 0.013391262 -0.15108136 -0.042423158 -410.5257 0 99000 -410.5257 -410.5257 0.00038774365 0.00016123218 0.00047931873 0.00052268003 -410.5257 0 99029 -410.5257 -410.5257 -2.9782779e-05 0.0011945118 -0.0017196781 0.000435818 -410.5257 0 Loop time of 0.652845 on 1 procs for 443 steps with 116 atoms 71.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.525681601 -410.525700806 -410.525700806 Force two-norm initial, final = 0.0852521 2.01334e-06 Force max component initial, final = 0.0496095 1.47054e-06 Final line search alpha, max atom move = 1 1.47054e-06 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55694 | 0.55694 | 0.55694 | 0.0 | 85.31 Neigh | 0.00337 | 0.00337 | 0.00337 | 0.0 | 0.52 Comm | 0.049159 | 0.049159 | 0.049159 | 0.0 | 7.53 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 0.07 Other | | 0.0428 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4277 ave 4277 max 4277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19422 ave 19422 max 19422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19422 Ave neighs/atom = 167.431 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99029 -410.53112 -410.53112 -16.875047 59.461248 -55.616549 -54.469838 -410.53112 0 99100 -410.53114 -410.53114 2.0567363 2.8701271 0.14966257 3.1504191 -410.53114 0 99200 -410.53114 -410.53114 -0.10337921 -0.019222334 0.37806949 -0.6689848 -410.53114 0 99300 -410.53114 -410.53114 0.035440651 -0.014611392 0.15136724 -0.030433891 -410.53114 0 99369 -410.53114 -410.53114 0.010786705 0.0068841449 0.089238824 -0.063762854 -410.53114 0 Loop time of 0.503436 on 1 procs for 340 steps with 116 atoms 69.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.531122646 -410.531140748 -410.531140748 Force two-norm initial, final = 0.0852491 9.68449e-05 Force max component initial, final = 0.0508449 7.63093e-05 Final line search alpha, max atom move = 1 7.63093e-05 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44678 | 0.44678 | 0.44678 | 0.0 | 88.75 Neigh | 0.0053751 | 0.0053751 | 0.0053751 | 0.0 | 1.07 Comm | 0.010056 | 0.010056 | 0.010056 | 0.0 | 2.00 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.01 Modify | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.07 Other | | 0.04083 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4285 ave 4285 max 4285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99369 -410.53642 -410.53642 -15.040971 62.959137 -55.706038 -52.376011 -410.53642 0 99400 -410.53644 -410.53644 -1.3719988 -7.0998345 -0.65072627 3.6345645 -410.53644 0 99500 -410.53644 -410.53644 -0.044844296 0.24073104 -0.69382043 0.3185565 -410.53644 0 99600 -410.53644 -410.53644 0.1607852 0.32637564 0.053131769 0.1028482 -410.53644 0 99700 -410.53644 -410.53644 -0.015171552 -0.12028643 -0.014420827 0.089192599 -410.53644 0 99781 -410.53644 -410.53644 0.0065694567 0.0092970572 0.001802921 0.0086083918 -410.53644 0 Loop time of 0.475214 on 1 procs for 412 steps with 116 atoms 77.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.536420233 -410.536437479 -410.536437479 Force two-norm initial, final = 0.0860558 1.13536e-05 Force max component initial, final = 0.0538352 7.94922e-06 Final line search alpha, max atom move = 1 7.94922e-06 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42081 | 0.42081 | 0.42081 | 0.0 | 88.55 Neigh | 0.013308 | 0.013308 | 0.013308 | 0.0 | 2.80 Comm | 0.010045 | 0.010045 | 0.010045 | 0.0 | 2.11 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.02 Modify | 0.00035858 | 0.00035858 | 0.00035858 | 0.0 | 0.08 Other | | 0.03061 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4285 ave 4285 max 4285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99781 -410.54156 -410.54156 -15.733626 61.602321 -56.485555 -52.317644 -410.54156 0 99800 -410.54157 -410.54157 1.1387547 1.5267792 -1.5207468 3.4102315 -410.54157 0 99900 -410.54157 -410.54157 0.23182636 0.19372568 -0.069032044 0.57078546 -410.54157 0 100000 -410.54157 -410.54157 0.40712368 -0.035731148 0.53895866 0.71814354 -410.54157 0 100100 -410.54157 -410.54157 0.11821818 0.2198424 0.027246532 0.1075656 -410.54157 0 100194 -410.54157 -410.54157 0.00065661908 5.0543085e-05 -0.0015572985 0.0034766126 -410.54157 0 Loop time of 0.370526 on 1 procs for 413 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.541556917 -410.541574112 -410.541574112 Force two-norm initial, final = 0.0856896 3.37828e-06 Force max component initial, final = 0.0526744 2.9728e-06 Final line search alpha, max atom move = 1 2.9728e-06 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32584 | 0.32584 | 0.32584 | 0.0 | 87.94 Neigh | 0.0031526 | 0.0031526 | 0.0031526 | 0.0 | 0.85 Comm | 0.010113 | 0.010113 | 0.010113 | 0.0 | 2.73 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00034237 | 0.00034237 | 0.00034237 | 0.0 | 0.09 Other | | 0.03101 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4285 ave 4285 max 4285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 100194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100194 -410.54649 -410.54649 -13.603106 63.511446 -58.139524 -46.18124 -410.54649 0 100200 -410.5465 -410.5465 -7.6648259 -7.350062 -4.6790269 -10.965389 -410.5465 0 100300 -410.54651 -410.54651 -0.099220089 2.5028937 -1.3566981 -1.4438559 -410.54651 0 100400 -410.54651 -410.54651 -0.58982928 -0.45517936 -0.46996677 -0.84434172 -410.54651 0 100500 -410.54651 -410.54651 -0.050919039 -0.079989357 -0.012674911 -0.060092851 -410.54651 0 100600 -410.54651 -410.54651 -7.2041125e-05 -0.0011033459 0.00083505527 5.2167263e-05 -410.54651 0 100700 -410.54651 -410.54651 1.9025553e-09 8.8155368e-09 3.8956947e-09 -7.0035656e-09 -410.54651 0 100744 -410.54651 -410.54651 9.9808014e-10 9.5428803e-10 1.5759641e-11 2.0241927e-09 -410.54651 0 Loop time of 0.51291 on 1 procs for 550 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.546490837 -410.546506343 -410.546506343 Force two-norm initial, final = 0.0847969 4.03233e-12 Force max component initial, final = 0.0543062 1.73083e-12 Final line search alpha, max atom move = 1 1.73083e-12 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.452 | 0.452 | 0.452 | 0.0 | 88.13 Neigh | 0.0023932 | 0.0023932 | 0.0023932 | 0.0 | 0.47 Comm | 0.014112 | 0.014112 | 0.014112 | 0.0 | 2.75 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00047541 | 0.00047541 | 0.00047541 | 0.0 | 0.09 Other | | 0.04382 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4285 ave 4285 max 4285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19439 ave 19439 max 19439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19439 Ave neighs/atom = 167.578 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 : 100744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100744 -410.55121 -410.55121 -22.455522 58.56719 -60.789521 -65.144237 -410.55121 0 100800 -410.55123 -410.55123 0.73755554 0.53107185 1.4492231 0.23237164 -410.55123 0 100900 -410.55123 -410.55123 0.27969914 -0.23279014 0.69343319 0.37845437 -410.55123 0 101000 -410.55123 -410.55123 0.48701243 0.61409581 0.80610067 0.040840815 -410.55123 0 101100 -410.55123 -410.55123 0.0094526459 0.12268219 0.088495559 -0.18281981 -410.55123 0 101200 -410.55123 -410.55123 0.00051457153 0.00080220088 0.00048459713 0.00025691658 -410.55123 0 101300 -410.55123 -410.55123 6.9822349e-08 -9.9148327e-07 1.8655772e-06 -6.6462685e-07 -410.55123 0 101400 -410.55123 -410.55123 -5.4572533e-09 -1.2256472e-08 -2.5686174e-10 -3.8584263e-09 -410.55123 0 101442 -410.55123 -410.55123 -5.4226293e-09 -2.1797926e-09 -1.0476151e-08 -3.611944e-09 -410.55123 0 Loop time of 0.63899 on 1 procs for 698 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 = -410.551209364 -410.551230656 -410.551230656 Force two-norm initial, final = 0.0924331 1.19351e-11 Force max component initial, final = 0.0557018 8.95784e-12 Final line search alpha, max atom move = 1 8.95784e-12 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56303 | 0.56303 | 0.56303 | 0.0 | 88.11 Neigh | 0.0039721 | 0.0039721 | 0.0039721 | 0.0 | 0.62 Comm | 0.017478 | 0.017478 | 0.017478 | 0.0 | 2.74 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.09 Other | | 0.05382 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 101442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101442 -410.55575 -410.55575 -28.444953 54.156315 -61.889209 -77.601964 -410.55575 0 101500 -410.55577 -410.55577 0.14941656 -0.49437207 -2.2458139 3.1884356 -410.55577 0 101600 -410.55578 -410.55578 -0.18099686 -0.57903306 0.14298658 -0.10694409 -410.55578 0 101700 -410.55578 -410.55578 -0.0013759049 0.1937833 -0.13340636 -0.064504648 -410.55578 0 101800 -410.55578 -410.55578 -2.3498165e-05 -0.00014560847 0.00018264276 -0.00010752878 -410.55578 0 101900 -410.55578 -410.55578 6.0270942e-07 1.8864251e-07 9.528143e-07 6.6667143e-07 -410.55578 0 102000 -410.55578 -410.55578 -3.6530419e-09 -8.5301894e-09 -4.682301e-09 2.2533648e-09 -410.55578 0 102100 -410.55578 -410.55578 1.4884698e-09 6.5632136e-10 2.8219735e-10 3.5268907e-09 -410.55578 0 102200 -410.55578 -410.55578 6.2395527e-10 -1.0082027e-09 2.2458924e-09 6.341761e-10 -410.55578 0 102250 -410.55578 -410.55578 -7.7454776e-10 -2.2226455e-09 -1.7431393e-09 1.6421415e-09 -410.55578 0 Loop time of 0.726694 on 1 procs for 808 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.555745416 -410.555776211 -410.555776211 Force two-norm initial, final = 0.0980953 2.94167e-12 Force max component initial, final = 0.0663526 1.90029e-12 Final line search alpha, max atom move = 1 1.90029e-12 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64096 | 0.64096 | 0.64096 | 0.0 | 88.20 Neigh | 0.0051241 | 0.0051241 | 0.0051241 | 0.0 | 0.71 Comm | 0.019775 | 0.019775 | 0.019775 | 0.0 | 2.72 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.02 Modify | 0.00067782 | 0.00067782 | 0.00067782 | 0.0 | 0.09 Other | | 0.06003 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4286 ave 4286 max 4286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 102250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102250 -410.56012 -410.56012 -26.250007 55.185862 -62.082772 -71.85311 -410.56012 0 102300 -410.56014 -410.56014 -2.6210446 -5.567771 -3.5952028 1.29984 -410.56014 0 102400 -410.56014 -410.56014 1.2496131 1.4748894 0.071773615 2.2021763 -410.56014 0 102500 -410.56014 -410.56014 0.222651 -0.17907345 0.85575021 -0.0087237641 -410.56014 0 102600 -410.56014 -410.56014 0.098986422 0.33650445 -0.12013889 0.080593709 -410.56014 0 102700 -410.56014 -410.56014 0.0041373007 0.013414103 -0.0011275551 0.0001253539 -410.56014 0 102800 -410.56014 -410.56014 -0.00026143008 0.00094305327 -0.0012359178 -0.00049142574 -410.56014 0 102900 -410.56014 -410.56014 -2.8284722e-07 9.5829929e-06 -1.4604781e-05 4.173246e-06 -410.56014 0 102933 -410.56014 -410.56014 8.0559079e-06 5.8044683e-06 9.4055812e-06 8.9576742e-06 -410.56014 0 Loop time of 0.608852 on 1 procs for 683 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.560117972 -410.560140925 -410.560140925 Force two-norm initial, final = 0.0951652 1.37709e-08 Force max component initial, final = 0.0614354 8.04206e-09 Final line search alpha, max atom move = 1 8.04206e-09 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53973 | 0.53973 | 0.53973 | 0.0 | 88.65 Neigh | 0.0015509 | 0.0015509 | 0.0015509 | 0.0 | 0.25 Comm | 0.016418 | 0.016418 | 0.016418 | 0.0 | 2.70 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00058866 | 0.00058866 | 0.00058866 | 0.0 | 0.10 Other | | 0.05046 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4286 ave 4286 max 4286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19439 ave 19439 max 19439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19439 Ave neighs/atom = 167.578 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102933 -410.56419 -410.56419 -6.5410131 69.400104 -59.588784 -29.434359 -410.56419 0 103000 -410.5642 -410.5642 0.14910435 -0.030325514 0.1653772 0.31226137 -410.5642 0 103100 -410.5642 -410.5642 0.019971586 -0.18697562 -0.083536866 0.33042724 -410.5642 0 103200 -410.5642 -410.5642 0.0014111818 0.0011448682 0.002006014 0.0010826632 -410.5642 0 103300 -410.5642 -410.5642 4.0201897e-08 7.0817746e-08 1.5761221e-08 3.4026722e-08 -410.5642 0 103400 -410.5642 -410.5642 -1.533255e-09 -4.000526e-10 -2.3300821e-09 -1.8696302e-09 -410.5642 0 103472 -410.5642 -410.5642 -3.0208272e-09 -3.461871e-09 -7.8588239e-09 2.2582133e-09 -410.5642 0 Loop time of 0.493688 on 1 procs for 539 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.564187242 -410.564197014 -410.564197014 Force two-norm initial, final = 0.0828537 7.82897e-12 Force max component initial, final = 0.0593369 6.71956e-12 Final line search alpha, max atom move = 1 6.71956e-12 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43594 | 0.43594 | 0.43594 | 0.0 | 88.30 Neigh | 0.0015838 | 0.0015838 | 0.0015838 | 0.0 | 0.32 Comm | 0.01395 | 0.01395 | 0.01395 | 0.0 | 2.83 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.02 Modify | 0.00048923 | 0.00048923 | 0.00048923 | 0.0 | 0.10 Other | | 0.04164 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4286 ave 4286 max 4286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19439 ave 19439 max 19439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19439 Ave neighs/atom = 167.578 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 : 103472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103472 -410.5679 -410.5679 -10.242024 66.388661 -60.93114 -36.183592 -410.5679 0 103500 -410.56791 -410.56791 -13.300805 -13.278712 -18.252264 -8.3714393 -410.56791 0 103600 -410.56791 -410.56791 -0.23478743 -0.22350418 -0.15702782 -0.32383028 -410.56791 0 103700 -410.56791 -410.56791 -0.50975771 -0.53602891 -0.89095868 -0.10228553 -410.56791 0 103800 -410.56791 -410.56791 -0.29019078 -0.26037906 -0.21023985 -0.39995343 -410.56791 0 103900 -410.56791 -410.56791 0.0067524991 0.004711072 0.008305913 0.0072405121 -410.56791 0 104000 -410.56791 -410.56791 -5.0754208e-06 -0.00019490376 0.00016891869 1.0758812e-05 -410.56791 0 104100 -410.56791 -410.56791 -1.6682096e-05 -2.210738e-05 -1.5065823e-05 -1.2873083e-05 -410.56791 0 104200 -410.56791 -410.56791 2.414856e-08 1.8570004e-08 3.6598385e-08 1.7277291e-08 -410.56791 0 104300 -410.56791 -410.56791 6.1836278e-08 6.2846467e-08 5.4677234e-08 6.7985133e-08 -410.56791 0 104386 -410.56791 -410.56791 -9.0840633e-10 -2.5259581e-10 -7.8408259e-10 -1.6885406e-09 -410.56791 0 Loop time of 0.834329 on 1 procs for 914 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.567896465 -410.56790626 -410.56790626 Force two-norm initial, final = 0.083646 2.22814e-12 Force max component initial, final = 0.0567619 1.44371e-12 Final line search alpha, max atom move = 1 1.44371e-12 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73813 | 0.73813 | 0.73813 | 0.0 | 88.47 Neigh | 0.0015812 | 0.0015812 | 0.0015812 | 0.0 | 0.19 Comm | 0.022629 | 0.022629 | 0.022629 | 0.0 | 2.71 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00079536 | 0.00079536 | 0.00079536 | 0.0 | 0.10 Other | | 0.07105 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4286 ave 4286 max 4286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 104386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104386 -410.57124 -410.57124 -7.8253493 66.196789 -60.934319 -28.738518 -410.57124 0 104400 -410.57125 -410.57125 0.13815229 -6.4297501 2.2549766 4.5892303 -410.57125 0 104500 -410.57125 -410.57125 0.31477605 -0.011456035 -0.063028768 1.018813 -410.57125 0 104600 -410.57125 -410.57125 -0.0040265859 -0.042277635 -0.078387901 0.10858578 -410.57125 0 104700 -410.57125 -410.57125 0.06021764 0.060383224 0.08488153 0.035388167 -410.57125 0 104800 -410.57125 -410.57125 -2.5072508e-05 0.00014327778 0.00024528885 -0.00046378415 -410.57125 0 104900 -410.57125 -410.57125 -1.1679481e-05 -1.3090511e-05 -1.1567324e-05 -1.0380607e-05 -410.57125 0 104973 -410.57125 -410.57125 1.9676035e-08 1.9403338e-10 1.9480706e-08 3.9353364e-08 -410.57125 0 Loop time of 0.55976 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 = -410.571240668 -410.57124885 -410.57124885 Force two-norm initial, final = 0.0812946 3.93004e-11 Force max component initial, final = 0.0565974 3.36469e-11 Final line search alpha, max atom move = 1 3.36469e-11 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49339 | 0.49339 | 0.49339 | 0.0 | 88.14 Neigh | 0.0010931 | 0.0010931 | 0.0010931 | 0.0 | 0.20 Comm | 0.015534 | 0.015534 | 0.015534 | 0.0 | 2.78 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00053573 | 0.00053573 | 0.00053573 | 0.0 | 0.10 Other | | 0.04912 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4279 ave 4279 max 4279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104973 -410.57419 -410.57419 -10.970424 63.494197 -62.985153 -33.420317 -410.57419 0 105000 -410.5742 -410.5742 2.4147091 2.941067 2.1159366 2.1871236 -410.5742 0 105100 -410.5742 -410.5742 0.36223728 0.97062456 0.5363401 -0.42025281 -410.5742 0 105149 -410.5742 -410.5742 -0.022018839 0.081643392 -0.067320378 -0.080379532 -410.5742 0 Loop time of 0.16639 on 1 procs for 176 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.574191908 -410.574200611 -410.574200611 Force two-norm initial, final = 0.082125 0.000118603 Force max component initial, final = 0.0542864 6.9799e-05 Final line search alpha, max atom move = 1 6.9799e-05 Iterations, force evaluations = 176 352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14631 | 0.14631 | 0.14631 | 0.0 | 87.93 Neigh | 0.0011909 | 0.0011909 | 0.0011909 | 0.0 | 0.72 Comm | 0.0045998 | 0.0045998 | 0.0045998 | 0.0 | 2.76 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.02 Modify | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.10 Other | | 0.01408 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4279 ave 4279 max 4279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105149 -410.57676 -410.57676 -17.443322 60.456555 -65.341411 -47.44511 -410.57676 0 105200 -410.57677 -410.57677 2.2847365 7.7376343 3.7639131 -4.6473379 -410.57677 0 105300 -410.57677 -410.57677 0.0511006 -1.4232234 -0.28307187 1.8595971 -410.57677 0 105400 -410.57677 -410.57677 1.2128133 1.8395224 1.7438482 0.055069265 -410.57677 0 105500 -410.57677 -410.57677 -0.20833321 0.11345576 -0.50310464 -0.23535075 -410.57677 0 105600 -410.57677 -410.57677 -0.0072821154 -0.0089735595 -0.0049879546 -0.0078848322 -410.57677 0 105700 -410.57677 -410.57677 0.00090694975 0.0012889021 0.00047746223 0.00095448493 -410.57677 0 105732 -410.57677 -410.57677 5.5774686e-05 2.8850184e-05 0.00013753417 9.3970686e-07 -410.57677 0 Loop time of 0.539225 on 1 procs for 583 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 = -410.576758317 -410.57677281 -410.57677281 Force two-norm initial, final = 0.086828 1.27059e-07 Force max component initial, final = 0.0558652 1.17592e-07 Final line search alpha, max atom move = 1 1.17592e-07 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47594 | 0.47594 | 0.47594 | 0.0 | 88.26 Neigh | 0.0023642 | 0.0023642 | 0.0023642 | 0.0 | 0.44 Comm | 0.014781 | 0.014781 | 0.014781 | 0.0 | 2.74 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00048685 | 0.00048685 | 0.00048685 | 0.0 | 0.09 Other | | 0.04555 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4279 ave 4279 max 4279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105732 -410.57895 -410.57895 -25.816071 51.394401 -66.600689 -62.241926 -410.57895 0 105800 -410.57898 -410.57898 -0.37950902 -3.0920963 -4.2180511 6.1716203 -410.57898 0 105900 -410.57898 -410.57898 0.52800543 -1.7235254 1.1451098 2.1624319 -410.57898 0 106000 -410.57898 -410.57898 0.90297671 1.0383473 2.3126761 -0.64209333 -410.57898 0 106100 -410.57898 -410.57898 0.016284023 0.067643666 0.025211941 -0.044003539 -410.57898 0 106200 -410.57898 -410.57898 -0.05862428 -0.054129959 -0.07025523 -0.05148765 -410.57898 0 106209 -410.57898 -410.57898 0.0014375624 -0.018856489 -0.073594975 0.096764151 -410.57898 0 Loop time of 0.469575 on 1 procs for 477 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.578953521 -410.578978624 -410.578978624 Force two-norm initial, final = 0.0903389 0.000109855 Force max component initial, final = 0.056941 8.27307e-05 Final line search alpha, max atom move = 1 8.27307e-05 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41088 | 0.41088 | 0.41088 | 0.0 | 87.50 Neigh | 0.003933 | 0.003933 | 0.003933 | 0.0 | 0.84 Comm | 0.013317 | 0.013317 | 0.013317 | 0.0 | 2.84 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.00046325 | 0.00046325 | 0.00046325 | 0.0 | 0.10 Other | | 0.04088 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4279 ave 4279 max 4279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106209 -410.58076 -410.58076 -8.6142739 62.766432 -64.094309 -24.514945 -410.58076 0 106300 -410.58077 -410.58077 -0.053133378 0.079931728 -0.054956324 -0.18437554 -410.58077 0 106400 -410.58077 -410.58077 -0.087712317 -0.17227899 -0.087065848 -0.0037921115 -410.58077 0 106500 -410.58077 -410.58077 0.19026491 0.1789754 0.045662905 0.34615644 -410.58077 0 106600 -410.58077 -410.58077 0.014944285 0.051955072 0.048466983 -0.055589201 -410.58077 0 106700 -410.58077 -410.58077 -1.6898633e-05 0.00021329604 1.3606225e-05 -0.00027759816 -410.58077 0 106787 -410.58077 -410.58077 4.2524629e-05 5.6863654e-05 7.28603e-06 6.3424201e-05 -410.58077 0 Loop time of 0.550134 on 1 procs for 578 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.580764513 -410.58077079 -410.58077079 Force two-norm initial, final = 0.0797997 7.33398e-08 Force max component initial, final = 0.0547968 5.42242e-08 Final line search alpha, max atom move = 1 5.42242e-08 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48997 | 0.48997 | 0.48997 | 0.0 | 89.06 Neigh | 0.00077796 | 0.00077796 | 0.00077796 | 0.0 | 0.14 Comm | 0.014265 | 0.014265 | 0.014265 | 0.0 | 2.59 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.01 Modify | 0.00048542 | 0.00048542 | 0.00048542 | 0.0 | 0.09 Other | | 0.04455 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4279 ave 4279 max 4279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 2 Dangerous builds = 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 : 106787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106787 -410.58205 -410.58205 -0.94987243 67.967957 -64.200635 -6.6169396 -410.58205 0 106800 -410.58205 -410.58205 0.14107054 0.60313116 -0.52413287 0.34421334 -410.58205 0 106900 -410.58205 -410.58205 0.038423539 0.1093152 0.081812408 -0.075856987 -410.58205 0 107000 -410.58205 -410.58205 0.010938887 0.0058179144 -0.0034270172 0.030425765 -410.58205 0 107071 -410.58205 -410.58205 -0.00033266075 -0.00035401448 -0.00011471452 -0.00052925325 -410.58205 0 Loop time of 0.258705 on 1 procs for 284 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.58204773 -410.582051631 -410.582051631 Force two-norm initial, final = 0.0802239 7.95236e-07 Force max component initial, final = 0.0581082 4.52479e-07 Final line search alpha, max atom move = 1 4.52479e-07 Iterations, force evaluations = 284 568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22782 | 0.22782 | 0.22782 | 0.0 | 88.06 Neigh | 0.0016193 | 0.0016193 | 0.0016193 | 0.0 | 0.63 Comm | 0.0071075 | 0.0071075 | 0.0071075 | 0.0 | 2.75 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.02 Modify | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 0.10 Other | | 0.02185 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4286 ave 4286 max 4286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 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 : 107071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107071 -410.5828 -410.5828 -3.0465108 63.919087 -64.043538 -9.0150813 -410.5828 0 107100 -410.5828 -410.5828 -0.46730118 0.011408341 -0.90237567 -0.51093621 -410.5828 0 107200 -410.5828 -410.5828 -0.33581201 0.0074696376 -0.4446022 -0.57030348 -410.5828 0 107300 -410.5828 -410.5828 -0.076371856 -0.07618884 -0.057769935 -0.095156794 -410.5828 0 107400 -410.5828 -410.5828 -0.14856263 -0.21758225 -0.11889164 -0.109214 -410.5828 0 107500 -410.5828 -410.5828 0.0012935533 0.0063343003 0.0036558982 -0.0061095387 -410.5828 0 107600 -410.5828 -410.5828 3.4623653e-05 3.4950268e-05 3.085307e-05 3.8067621e-05 -410.5828 0 107700 -410.5828 -410.5828 3.4347645e-07 7.6344902e-07 8.3424057e-07 -5.6726024e-07 -410.5828 0 107800 -410.5828 -410.5828 -5.6563279e-09 -3.2896524e-08 3.4896803e-09 1.243786e-08 -410.5828 0 107822 -410.5828 -410.5828 -4.3759971e-09 -1.0819154e-08 -6.0552995e-09 3.7464617e-09 -410.5828 0 Loop time of 0.691555 on 1 procs for 751 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 = -410.582796527 -410.582800453 -410.582800453 Force two-norm initial, final = 0.0778281 1.2563e-11 Force max component initial, final = 0.0547531 9.24914e-12 Final line search alpha, max atom move = 1 9.24914e-12 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6121 | 0.6121 | 0.6121 | 0.0 | 88.51 Neigh | 0.00079012 | 0.00079012 | 0.00079012 | 0.0 | 0.11 Comm | 0.018808 | 0.018808 | 0.018808 | 0.0 | 2.72 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.00061035 | 0.00061035 | 0.00061035 | 0.0 | 0.09 Other | | 0.05908 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4279 ave 4279 max 4279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 2 Dangerous builds = 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 : 107822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107822 -410.58298 -410.58298 -0.45702155 63.431756 -63.208181 -1.5946397 -410.58298 0 107900 -410.58299 -410.58299 0.14206619 0.37167274 -0.053893224 0.10841906 -410.58299 0 108000 -410.58299 -410.58299 0.11149379 0.00055749251 0.13409477 0.1998291 -410.58299 0 108100 -410.58299 -410.58299 0.0026449518 -0.0091229869 0.00061671092 0.016441131 -410.58299 0 108105 -410.58299 -410.58299 -0.0042108666 -0.0022434498 -0.010593471 0.00020432073 -410.58299 0 Loop time of 0.262109 on 1 procs for 283 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 = -410.582982374 -410.582985883 -410.582985883 Force two-norm initial, final = 0.0766291 1.11537e-05 Force max component initial, final = 0.0542299 9.05719e-06 Final line search alpha, max atom move = 1 9.05719e-06 Iterations, force evaluations = 283 566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23214 | 0.23214 | 0.23214 | 0.0 | 88.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0070708 | 0.0070708 | 0.0070708 | 0.0 | 2.70 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.02 Modify | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.10 Other | | 0.02259 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4279 ave 4279 max 4279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 0:01:59 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.61503 3.61503 3.61503 Created orthogonal box = (0 0 0) to (4.42749 2.55622 121.054) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.90333 5.11243 6.26142 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.77721 ghost atom cutoff = 7.77721 binsize = 3.8886, bins = 2 1 32 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.376 | 4.376 | 4.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -409.53388 -409.53388 3083.7159 -1202.062 -1202.062 11655.272 -409.53388 0 100 -410.09777 -410.09777 -379.5303 -280.46461 -554.97278 -303.15351 -410.09777 0 200 -410.10681 -410.10681 23.052575 0.29372457 -50.772011 119.63601 -410.10681 0 300 -410.10723 -410.10723 -8.6874995 -48.327917 -12.895636 35.161054 -410.10723 0 400 -410.10743 -410.10743 -0.48325572 -14.149644 7.273594 5.4262826 -410.10743 0 500 -410.25346 -410.25346 61.247199 70.479615 100.43767 12.824308 -410.25346 0 600 -410.5418 -410.5418 -894.87275 -1552.2689 -2666.6874 1534.338 -410.5418 0 700 -410.57968 -410.57968 206.34623 310.70552 103.949 204.38417 -410.57968 0 800 -410.59402 -410.59402 -3.7065787 239.00871 23.254288 -273.38273 -410.59402 0 900 -410.59911 -410.59911 -34.03128 -96.827071 -129.71096 124.44419 -410.59911 0 1000 -410.60753 -410.60753 -138.76675 -369.58509 -3.9841967 -42.730956 -410.60753 0 1100 -410.61128 -410.61128 -5.5622982 -62.452628 153.58772 -107.82199 -410.61128 0 1200 -410.61348 -410.61348 -27.356917 -92.439079 -72.037993 82.406322 -410.61348 0 1300 -410.61458 -410.61458 15.295598 22.079691 -16.743842 40.550946 -410.61458 0 1400 -410.61501 -410.61501 22.715686 32.362063 -1.0242387 36.809232 -410.61501 0 1500 -410.61517 -410.61517 -16.487119 -9.9917787 -23.916589 -15.552991 -410.61517 0 1600 -410.61525 -410.61525 20.536365 15.911322 35.079913 10.617861 -410.61525 0 1700 -410.61552 -410.61552 -5.8109538 -15.124818 11.130792 -13.438836 -410.61552 0 1800 -410.61554 -410.61554 -66.892978 -19.559531 -67.235009 -113.8844 -410.61554 0 1900 -410.61556 -410.61556 -0.091145136 0.86522342 -1.2481113 0.10945252 -410.61556 0 2000 -410.61557 -410.61557 -0.11518538 -0.029647278 0.13673995 -0.45264882 -410.61557 0 2100 -410.61557 -410.61557 -0.52423966 -2.7140714 1.2215963 -0.080243792 -410.61557 0 2200 -410.61557 -410.61557 0.052395116 -0.0059686154 0.080299285 0.082854679 -410.61557 0 2300 -410.61557 -410.61557 0.21709373 0.15095032 0.12669986 0.373631 -410.61557 0 2400 -410.61557 -410.61557 -0.061677182 -0.0033016733 -0.13897714 -0.042752737 -410.61557 0 2485 -410.61557 -410.61557 0.008871188 0.014036669 0.014268113 -0.0016912179 -410.61557 0 Loop time of 2.72946 on 1 procs for 2485 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.533878957 -410.615567265 -410.615567265 Force two-norm initial, final = 11.1178 1.7724e-05 Force max component initial, final = 9.96661 1.21675e-05 Final line search alpha, max atom move = 1 1.21675e-05 Iterations, force evaluations = 2485 4965 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0014 | 2.0014 | 2.0014 | 0.0 | 73.33 Neigh | 0.42463 | 0.42463 | 0.42463 | 0.0 | 15.56 Comm | 0.096178 | 0.096178 | 0.096178 | 0.0 | 3.52 Output | 0.00046015 | 0.00046015 | 0.00046015 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2068 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4285 ave 4285 max 4285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19611 ave 19611 max 19611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19611 Ave neighs/atom = 169.06 Neighbor list builds = 985 Dangerous builds = 556 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2485 -409.47693 -409.47693 3276.772 2290.5187 -4552.0172 12091.815 -409.47693 0 2500 -410.01997 -410.01997 -311.88364 -180.4259 452.63014 -1207.8552 -410.01997 0 2600 -410.36977 -410.36977 -599.17634 -607.07551 -1159.6003 -30.853194 -410.36977 0 2700 -410.5159 -410.5159 618.3131 1125.517 332.6555 396.76683 -410.5159 0 2800 -410.59048 -410.59048 -35.121381 -167.48705 53.581186 8.5417233 -410.59048 0 2900 -410.60476 -410.60476 -256.41426 -443.43597 -15.916601 -309.89021 -410.60476 0 3000 -410.60621 -410.60621 22.079631 -40.832429 4.7270003 102.34432 -410.60621 0 3100 -410.60725 -410.60725 106.4035 61.929406 84.222825 173.05826 -410.60725 0 3200 -410.60769 -410.60769 12.739467 14.186189 13.777301 10.254909 -410.60769 0 3300 -410.60778 -410.60778 3.6354084 1.3174564 -9.4981122 19.086881 -410.60778 0 3400 -410.60789 -410.60789 -1.5752509 17.970317 1.3428423 -24.038912 -410.60789 0 3500 -410.60792 -410.60792 0.81301909 1.536924 -0.10561812 1.0077514 -410.60792 0 3600 -410.60793 -410.60793 8.2002584 7.8512142 7.1727615 9.5767995 -410.60793 0 3700 -410.60794 -410.60794 -0.6785081 0.13869933 -0.3412988 -1.8329248 -410.60794 0 3800 -410.60794 -410.60794 0.35346798 0.62386941 0.14597856 0.29055596 -410.60794 0 3900 -410.60794 -410.60794 0.76822344 0.63900197 0.76934365 0.89632469 -410.60794 0 4000 -410.60794 -410.60794 -0.11435575 0.18361748 -0.21586476 -0.31081999 -410.60794 0 4100 -410.60794 -410.60794 0.15392882 -1.2919135 -0.84596607 2.599666 -410.60794 0 4200 -410.60794 -410.60794 0.0087417585 0.014462886 -0.0081119352 0.019874325 -410.60794 0 4300 -410.60794 -410.60794 0.00072897525 0.0019452517 -0.011375569 0.011617243 -410.60794 0 4400 -410.60794 -410.60794 -0.00024217425 -0.0022654101 0.00042603316 0.0011128542 -410.60794 0 4500 -410.60794 -410.60794 -0.00067301916 -0.0011472571 -0.00074970294 -0.00012209747 -410.60794 0 4600 -410.60794 -410.60794 2.5821904e-05 3.8444733e-05 1.254382e-05 2.6477158e-05 -410.60794 0 4624 -410.60794 -410.60794 0.00013573894 0.00014427728 0.00012448354 0.00013845602 -410.60794 0 Loop time of 2.14006 on 1 procs for 2139 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.476928418 -410.607943048 -410.607943048 Force two-norm initial, final = 12.2003 2.06899e-07 Force max component initial, final = 10.3392 1.2303e-07 Final line search alpha, max atom move = 1 1.2303e-07 Iterations, force evaluations = 2139 4275 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7072 | 1.7072 | 1.7072 | 0.0 | 79.77 Neigh | 0.19514 | 0.19514 | 0.19514 | 0.0 | 9.12 Comm | 0.069029 | 0.069029 | 0.069029 | 0.0 | 3.23 Output | 0.00038457 | 0.00038457 | 0.00038457 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1683 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 469 Dangerous builds = 254 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4624 -410.38603 -410.38603 677.08864 -2114.2483 2097.3807 2048.1335 -410.38603 0 4700 -410.41009 -410.41009 8.1808727 3.9354657 3.4169259 17.190226 -410.41009 0 4800 -410.41039 -410.41039 2.8403605 7.4167608 -1.7596676 2.8639885 -410.41039 0 4900 -410.41039 -410.41039 -1.2761199 -2.2610764 -0.081487262 -1.485796 -410.41039 0 5000 -410.41039 -410.41039 0.2320646 0.24297634 0.42969112 0.023526342 -410.41039 0 5100 -410.41039 -410.41039 0.0023716339 -0.0049672585 0.0026443533 0.0094378068 -410.41039 0 5200 -410.41039 -410.41039 0.0065857684 0.0089157493 0.0062383273 0.0046032286 -410.41039 0 5258 -410.41039 -410.41039 0.0028190123 0.008254177 -0.0029428021 0.003145662 -410.41039 0 Loop time of 0.610674 on 1 procs for 634 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.386032785 -410.410394135 -410.410394135 Force two-norm initial, final = 3.14921 8.36953e-06 Force max component initial, final = 1.80786 7.07375e-06 Final line search alpha, max atom move = 1 7.07375e-06 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50486 | 0.50486 | 0.50486 | 0.0 | 82.67 Neigh | 0.0381 | 0.0381 | 0.0381 | 0.0 | 6.24 Comm | 0.018678 | 0.018678 | 0.018678 | 0.0 | 3.06 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00055933 | 0.00055933 | 0.00055933 | 0.0 | 0.09 Other | | 0.04837 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 92 Dangerous builds = 56 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5258 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5258 -410.41027 -410.41027 -0.13269764 -0.71680282 -0.00035158593 0.31906148 -410.41027 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5258 -410.41027 -410.41027 -0.13269764 -0.71680282 -0.00035158593 0.31906148 -410.41027 0 5300 -410.41027 -410.41027 -0.027427711 -0.15424714 0.059227712 0.012736292 -410.41027 0 5400 -410.41027 -410.41027 0.010033565 0.0038280788 0.015230118 0.011042498 -410.41027 0 5500 -410.41027 -410.41027 0.00026454673 0.0031399544 -0.0010807309 -0.0012655834 -410.41027 0 5600 -410.41027 -410.41027 -3.5555469e-05 -3.7347698e-05 -3.6636727e-05 -3.2681983e-05 -410.41027 0 5700 -410.41027 -410.41027 1.7706018e-08 -1.9309809e-09 1.0394141e-07 -4.8892372e-08 -410.41027 0 5716 -410.41027 -410.41027 4.5781061e-09 7.9973467e-09 8.5105466e-09 -2.773575e-09 -410.41027 0 Loop time of 0.452232 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 = -410.410267045 -410.410267087 -410.410267087 Force two-norm initial, final = 0.00106412 1.6164e-11 Force max component initial, final = 0.000613252 7.28109e-12 Final line search alpha, max atom move = 1 7.28109e-12 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39846 | 0.39846 | 0.39846 | 0.0 | 88.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012769 | 0.012769 | 0.012769 | 0.0 | 2.82 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.02 Modify | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 0.11 Other | | 0.04043 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5716 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5716 -410.41021 -410.41021 -0.7554614 -0.76879851 -0.55839092 -0.93919477 -410.41021 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5716 -410.41021 -410.41021 -0.7554614 -0.76879851 -0.55839092 -0.93919477 -410.41021 0 5800 -410.41021 -410.41021 0.095566454 0.14805526 0.042435599 0.096208502 -410.41021 0 5825 -410.41021 -410.41021 -0.0030178234 -0.0035811306 0.0044555081 -0.0099278478 -410.41021 0 Loop time of 0.094234 on 1 procs for 109 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 = -410.410205033 -410.410205104 -410.410205104 Force two-norm initial, final = 0.00159464 1.57532e-05 Force max component initial, final = 0.000803517 8.49365e-06 Final line search alpha, max atom move = 1 8.49365e-06 Iterations, force evaluations = 109 218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.083884 | 0.083884 | 0.083884 | 0.0 | 89.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0025692 | 0.0025692 | 0.0025692 | 0.0 | 2.73 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.02 Modify | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.09 Other | | 0.007685 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5825 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5825 -410.41021 -410.41021 -0.39848115 0.58297806 -0.93546652 -0.84295499 -410.41021 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5825 -410.41021 -410.41021 -0.39848115 0.58297806 -0.93546652 -0.84295499 -410.41021 0 5900 -410.41021 -410.41021 0.022657611 0.019272165 0.033607358 0.01509331 -410.41021 0 5951 -410.41021 -410.41021 -0.00091651072 -0.0012104717 -0.0018648551 0.00032579469 -410.41021 0 Loop time of 0.1169 on 1 procs for 126 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 = -410.410206944 -410.410207007 -410.410207007 Force two-norm initial, final = 0.00159612 2.2395e-06 Force max component initial, final = 0.000800327 1.59545e-06 Final line search alpha, max atom move = 1 1.59545e-06 Iterations, force evaluations = 126 252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10353 | 0.10353 | 0.10353 | 0.0 | 88.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0032494 | 0.0032494 | 0.0032494 | 0.0 | 2.78 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.01 Modify | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.09 Other | | 0.01 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5951 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5951 -410.4102 -410.4102 0.1559296 -0.4592413 0.51934584 0.40768427 -410.4102 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5951 -410.4102 -410.4102 0.1559296 -0.4592413 0.51934584 0.40768427 -410.4102 0 6000 -410.4102 -410.4102 -0.014569913 -0.00099389818 -0.061496149 0.018780307 -410.4102 0 6100 -410.4102 -410.4102 -0.0065729729 -0.0067502081 -0.0092917584 -0.0036769522 -410.4102 0 6200 -410.4102 -410.4102 -0.00079383424 -0.0011766888 -0.00058752927 -0.00061728462 -410.4102 0 6214 -410.4102 -410.4102 -0.00015397703 -8.6871253e-05 -0.00051887322 0.00014381338 -410.4102 0 Loop time of 0.272927 on 1 procs for 263 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.410198247 -410.410198263 -410.410198263 Force two-norm initial, final = 0.00086843 4.79948e-07 Force max component initial, final = 0.00044432 4.43915e-07 Final line search alpha, max atom move = 1 4.43915e-07 Iterations, force evaluations = 263 526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22512 | 0.22512 | 0.22512 | 0.0 | 82.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.007062 | 0.007062 | 0.007062 | 0.0 | 2.59 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.02 Modify | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.09 Other | | 0.04045 | | | 14.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6214 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6214 -410.41021 -410.41021 0.23293197 -0.13882102 0.41825393 0.41936301 -410.41021 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6214 -410.41021 -410.41021 0.23293197 -0.13882102 0.41825393 0.41936301 -410.41021 0 6300 -410.41021 -410.41021 -7.8660245e-05 0.0033578378 0.00065321383 -0.0042470324 -410.41021 0 6400 -410.41021 -410.41021 2.7039247e-06 -5.7650635e-05 5.7232184e-05 8.5302249e-06 -410.41021 0 6443 -410.41021 -410.41021 -3.8233849e-07 -7.4674133e-07 -3.44474e-07 -5.5800141e-08 -410.41021 0 Loop time of 0.2059 on 1 procs for 229 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 = -410.410205088 -410.410205104 -410.410205104 Force two-norm initial, final = 0.00074592 2.91633e-09 Force max component initial, final = 0.000358781 7.29835e-10 Final line search alpha, max atom move = 1 7.29835e-10 Iterations, force evaluations = 229 458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18263 | 0.18263 | 0.18263 | 0.0 | 88.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0056655 | 0.0056655 | 0.0056655 | 0.0 | 2.75 Output | 3.9577e-05 | 3.9577e-05 | 3.9577e-05 | 0.0 | 0.02 Modify | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.10 Other | | 0.01737 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6443 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6443 -410.4102 -410.4102 -0.12938643 0.024358443 -0.19732911 -0.21518863 -410.4102 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6443 -410.4102 -410.4102 -0.12938643 0.024358443 -0.19732911 -0.21518863 -410.4102 0 6500 -410.4102 -410.4102 0.0056964246 0.0075098308 0.004420293 0.00515915 -410.4102 0 6600 -410.4102 -410.4102 1.9915135e-05 -5.7821093e-06 3.7653163e-05 2.787435e-05 -410.4102 0 6700 -410.4102 -410.4102 9.4583585e-08 8.1354605e-08 6.7667821e-08 1.3472833e-07 -410.4102 0 6747 -410.4102 -410.4102 -1.9731437e-09 1.7801824e-09 -6.6836756e-10 -7.0312458e-09 -410.4102 0 Loop time of 0.286867 on 1 procs for 304 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 = -410.410199704 -410.410199709 -410.410199709 Force two-norm initial, final = 0.000367827 8.61325e-12 Force max component initial, final = 0.000184102 6.01549e-12 Final line search alpha, max atom move = 1 6.01549e-12 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25383 | 0.25383 | 0.25383 | 0.0 | 88.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0079281 | 0.0079281 | 0.0079281 | 0.0 | 2.76 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.02 Modify | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.09 Other | | 0.0248 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6747 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6747 -410.4102 -410.4102 -0.10550727 0.11114169 -0.22140684 -0.20625667 -410.4102 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6747 -410.4102 -410.4102 -0.10550727 0.11114169 -0.22140684 -0.20625667 -410.4102 0 6800 -410.4102 -410.4102 -0.0005490747 0.0024459342 0.0010573553 -0.0051505136 -410.4102 0 6900 -410.4102 -410.4102 -7.2889054e-07 -3.5082689e-06 1.1666299e-06 1.5496746e-07 -410.4102 0 6984 -410.4102 -410.4102 -1.2586266e-08 -4.7237228e-09 -1.699297e-07 1.3689463e-07 -410.4102 0 Loop time of 0.224106 on 1 procs for 237 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.410198259 -410.410198263 -410.410198263 Force two-norm initial, final = 0.000383276 2.33624e-10 Force max component initial, final = 0.000189422 1.45381e-10 Final line search alpha, max atom move = 1 1.45381e-10 Iterations, force evaluations = 237 474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19828 | 0.19828 | 0.19828 | 0.0 | 88.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0062194 | 0.0062194 | 0.0062194 | 0.0 | 2.78 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.02 Modify | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.09 Other | | 0.01935 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6984 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6984 -410.4102 -410.4102 -0.1003764 0.17077183 -0.25035778 -0.22154323 -410.4102 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6984 -410.4102 -410.4102 -0.1003764 0.17077183 -0.25035778 -0.22154323 -410.4102 0 7000 -410.4102 -410.4102 -0.0088184995 -0.11607545 0.061036003 0.028583944 -410.4102 0 7100 -410.4102 -410.4102 8.0707544e-08 -0.00025747625 0.00025548257 2.2358075e-06 -410.4102 0 7159 -410.4102 -410.4102 -4.2416061e-06 -4.8211915e-06 -4.6899358e-06 -3.2136909e-06 -410.4102 0 Loop time of 0.178477 on 1 procs for 175 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.410200712 -410.410200717 -410.410200717 Force two-norm initial, final = 0.000420296 6.41274e-09 Force max component initial, final = 0.00021419 4.12471e-09 Final line search alpha, max atom move = 1 4.12471e-09 Iterations, force evaluations = 175 350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15702 | 0.15702 | 0.15702 | 0.0 | 87.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0049813 | 0.0049813 | 0.0049813 | 0.0 | 2.79 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.02 Modify | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.10 Other | | 0.01627 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7159 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7159 -410.4102 -410.4102 0.055929579 -0.083788238 0.13063908 0.1209379 -410.4102 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7159 -410.4102 -410.4102 0.055929579 -0.083788238 0.13063908 0.1209379 -410.4102 0 7200 -410.4102 -410.4102 0.0017855617 0.0012601315 0.0032036057 0.00089294788 -410.4102 0 7300 -410.4102 -410.4102 2.0666039e-05 -4.5410348e-05 -0.00016451558 0.00027192405 -410.4102 0 7400 -410.4102 -410.4102 2.2910553e-07 -5.4594625e-07 1.248189e-06 -1.4926113e-08 -410.4102 0 7427 -410.4102 -410.4102 -2.8373665e-07 2.1037137e-06 -1.8891589e-06 -1.0657647e-06 -410.4102 0 Loop time of 0.236561 on 1 procs for 268 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.410199006 -410.410199007 -410.410199007 Force two-norm initial, final = 0.000218197 2.6191e-09 Force max component initial, final = 0.000111767 1.79981e-09 Final line search alpha, max atom move = 1 1.79981e-09 Iterations, force evaluations = 268 536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21023 | 0.21023 | 0.21023 | 0.0 | 88.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0065107 | 0.0065107 | 0.0065107 | 0.0 | 2.75 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.02 Modify | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.09 Other | | 0.01957 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7427 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7427 -410.4102 -410.4102 0.043638339 -0.088371484 0.11975569 0.099530807 -410.4102 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7427 -410.4102 -410.4102 0.043638339 -0.088371484 0.11975569 0.099530807 -410.4102 0 7500 -410.4102 -410.4102 0.0077311178 0.005224851 0.0075053504 0.010463152 -410.4102 0 7537 -410.4102 -410.4102 -3.8352963e-06 3.5819464e-05 -2.7618984e-05 -1.9706368e-05 -410.4102 0 Loop time of 0.0987968 on 1 procs for 110 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.410198262 -410.410198263 -410.410198263 Force two-norm initial, final = 0.000202092 6.39007e-08 Force max component initial, final = 0.000102455 3.06449e-08 Final line search alpha, max atom move = 1 3.06449e-08 Iterations, force evaluations = 110 220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.087625 | 0.087625 | 0.087625 | 0.0 | 88.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0027318 | 0.0027318 | 0.0027318 | 0.0 | 2.77 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.02 Modify | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.09 Other | | 0.008326 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7537 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7537 -410.4102 -410.4102 0.0495541 -0.066755303 0.11369471 0.1017229 -410.4102 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: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7537 -410.4102 -410.4102 0.0495541 -0.066755303 0.11369471 0.1017229 -410.4102 0 7563 -410.4102 -410.4102 -0.00360669 0.026954852 -0.0073614584 -0.030413464 -410.4102 0 Loop time of 0.0233831 on 1 procs for 26 steps with 116 atoms 102.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.410198494 -410.410198495 -410.410198495 Force two-norm initial, final = 0.000194611 3.58311e-05 Force max component initial, final = 9.72701e-05 2.60199e-05 Final line search alpha, max atom move = 1 2.60199e-05 Iterations, force evaluations = 26 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020735 | 0.020735 | 0.020735 | 0.0 | 88.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0007112 | 0.0007112 | 0.0007112 | 0.0 | 3.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.11 Other | | 0.001912 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7563 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7563 -410.4102 -410.4102 -0.029179971 0.057555294 -0.063468275 -0.081626931 -410.4102 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: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7563 -410.4102 -410.4102 -0.029179971 0.057555294 -0.063468275 -0.081626931 -410.4102 0 7600 -410.4102 -410.4102 0.0059482932 0.0071018278 0.0048889072 0.0058541447 -410.4102 0 7700 -410.4102 -410.4102 -2.1850165e-08 -2.7685425e-11 1.5592543e-08 -8.1115353e-08 -410.4102 0 7800 -410.4102 -410.4102 -3.4652336e-10 2.6724931e-10 8.9617725e-11 -1.3964371e-09 -410.4102 0 7900 -410.4102 -410.4102 -3.2626924e-10 -6.1887286e-10 -9.5645093e-10 5.9651608e-10 -410.4102 0 7905 -410.4102 -410.4102 -1.480835e-09 -5.4902465e-10 -2.0557655e-09 -1.8377149e-09 -410.4102 0 Loop time of 0.33607 on 1 procs for 342 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 = -410.410198256 -410.410198257 -410.410198257 Force two-norm initial, final = 0.000120879 2.74653e-12 Force max component initial, final = 6.98349e-05 1.75878e-12 Final line search alpha, max atom move = 1 1.75878e-12 Iterations, force evaluations = 342 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29889 | 0.29889 | 0.29889 | 0.0 | 88.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0088069 | 0.0088069 | 0.0088069 | 0.0 | 2.62 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.02 Modify | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.09 Other | | 0.028 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7905 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7905 -410.4102 -410.4102 -0.024093019 0.035997353 -0.057613778 -0.050662632 -410.4102 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: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7905 -410.4102 -410.4102 -0.024093019 0.035997353 -0.057613778 -0.050662632 -410.4102 0 7925 -410.4102 -410.4102 0.00027987529 0.00019649478 0.00056728002 7.5851084e-05 -410.4102 0 Loop time of 0.0190201 on 1 procs for 20 steps with 116 atoms 105.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.410198263 -410.410198263 -410.410198263 Force two-norm initial, final = 9.81956e-05 3.82956e-06 Force max component initial, final = 4.92907e-05 1.74373e-06 Final line search alpha, max atom move = 1 1.74373e-06 Iterations, force evaluations = 20 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016913 | 0.016913 | 0.016913 | 0.0 | 88.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00051856 | 0.00051856 | 0.00051856 | 0.0 | 2.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.11 Other | | 0.001568 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7925 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7925 -410.4102 -410.4102 0.012128167 -0.018500159 0.029562792 0.02532187 -410.4102 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7925 -410.4102 -410.4102 0.012128167 -0.018500159 0.029562792 0.02532187 -410.4102 0 8000 -410.4102 -410.4102 0.00024456895 0.00025442956 0.00027050026 0.00020877703 -410.4102 0 8100 -410.4102 -410.4102 1.4462171e-08 3.0619981e-08 1.1193744e-08 1.5727872e-09 -410.4102 0 8199 -410.4102 -410.4102 -3.1829439e-09 -2.3419489e-09 -3.9978533e-09 -3.2090295e-09 -410.4102 0 Loop time of 0.252572 on 1 procs for 274 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.410198229 -410.410198229 -410.410198229 Force two-norm initial, final = 4.9334e-05 4.93433e-12 Force max component initial, final = 2.52921e-05 3.42031e-12 Final line search alpha, max atom move = 1 3.42031e-12 Iterations, force evaluations = 274 548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22334 | 0.22334 | 0.22334 | 0.0 | 88.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0069654 | 0.0069654 | 0.0069654 | 0.0 | 2.76 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.02 Modify | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.09 Other | | 0.02198 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8199 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8199 -410.4102 -410.4102 0.012217808 -0.017348663 0.028618676 0.02538341 -410.4102 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: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8199 -410.4102 -410.4102 0.012217808 -0.017348663 0.028618676 0.02538341 -410.4102 0 8200 -410.4102 -410.4102 -0.034560772 -0.02956858 -0.033443265 -0.040670472 -410.4102 0 8226 -410.4102 -410.4102 0.00017505347 -0.0055373511 0.0065951536 -0.00053264209 -410.4102 0 Loop time of 0.0231941 on 1 procs for 27 steps with 116 atoms 103.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.410198257 -410.410198257 -410.410198257 Force two-norm initial, final = 4.88757e-05 7.46913e-06 Force max component initial, final = 2.44843e-05 5.6424e-06 Final line search alpha, max atom move = 1 5.6424e-06 Iterations, force evaluations = 27 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020651 | 0.020651 | 0.020651 | 0.0 | 89.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00066209 | 0.00066209 | 0.00066209 | 0.0 | 2.85 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.05 Modify | 1.9312e-05 | 1.9312e-05 | 1.9312e-05 | 0.0 | 0.08 Other | | 0.001851 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8226 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8226 -410.4102 -410.4102 -0.0059835286 0.0029622313 -0.0076670197 -0.013245797 -410.4102 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: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8226 -410.4102 -410.4102 -0.0059835286 0.0029622313 -0.0076670197 -0.013245797 -410.4102 0 8300 -410.4102 -410.4102 -0.00012908267 -0.00021771847 -0.0001801355 1.0605962e-05 -410.4102 0 8400 -410.4102 -410.4102 1.4330881e-09 -2.5405392e-08 1.6620972e-08 1.3083685e-08 -410.4102 0 8418 -410.4102 -410.4102 -3.1076731e-09 -1.5756156e-08 3.9187468e-09 2.5143897e-09 -410.4102 0 Loop time of 0.185019 on 1 procs for 192 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 = -410.410198235 -410.410198235 -410.410198235 Force two-norm initial, final = 2.12353e-05 1.87915e-11 Force max component initial, final = 1.13323e-05 1.348e-11 Final line search alpha, max atom move = 1 1.348e-11 Iterations, force evaluations = 192 384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16317 | 0.16317 | 0.16317 | 0.0 | 88.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0051632 | 0.0051632 | 0.0051632 | 0.0 | 2.79 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.02 Modify | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.10 Other | | 0.01647 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8418 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8418 -410.4102 -410.4102 -0.0060660602 0.0088368717 -0.014356381 -0.012678671 -410.4102 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: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8418 -410.4102 -410.4102 -0.0060660602 0.0088368717 -0.014356381 -0.012678671 -410.4102 0 8500 -410.4102 -410.4102 -3.4383379e-06 -6.9581113e-06 1.0421609e-06 -4.3990634e-06 -410.4102 0 8600 -410.4102 -410.4102 -3.7579454e-08 9.1531941e-09 -6.4358475e-08 -5.7533081e-08 -410.4102 0 8607 -410.4102 -410.4102 1.29088e-08 1.6809433e-08 5.1196138e-09 1.6797354e-08 -410.4102 0 Loop time of 0.174044 on 1 procs for 189 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 = -410.410198229 -410.410198229 -410.410198229 Force two-norm initial, final = 2.4493e-05 2.19823e-11 Force max component initial, final = 1.22824e-05 1.43811e-11 Final line search alpha, max atom move = 1 1.43811e-11 Iterations, force evaluations = 189 378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15414 | 0.15414 | 0.15414 | 0.0 | 88.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0047817 | 0.0047817 | 0.0047817 | 0.0 | 2.75 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.02 Modify | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.09 Other | | 0.01494 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8607 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8607 -410.4102 -410.4102 -0.0059734508 0.0091743657 -0.01445065 -0.012644068 -410.4102 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: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8607 -410.4102 -410.4102 -0.0059734508 0.0091743657 -0.01445065 -0.012644068 -410.4102 0 8623 -410.4102 -410.4102 -0.0094377193 -0.0078183646 -0.011049405 -0.009445388 -410.4102 0 Loop time of 0.0138898 on 1 procs for 16 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.410198239 -410.410198239 -410.410198239 Force two-norm initial, final = 2.46031e-05 1.41464e-05 Force max component initial, final = 1.23631e-05 9.45318e-06 Final line search alpha, max atom move = 1 9.45318e-06 Iterations, force evaluations = 16 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012406 | 0.012406 | 0.012406 | 0.0 | 89.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00037289 | 0.00037289 | 0.00037289 | 0.0 | 2.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.10 Other | | 0.001096 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8623 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8623 -410.4102 -410.4102 -0.0064633652 -0.012449141 -0.0038122834 -0.0031286707 -410.4102 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8623 -410.4102 -410.4102 -0.0064633652 -0.012449141 -0.0038122834 -0.0031286707 -410.4102 0 8700 -410.4102 -410.4102 1.373917e-07 3.0832073e-07 3.3307154e-07 -2.2921716e-07 -410.4102 0 8800 -410.4102 -410.4102 -1.0659185e-08 -8.2358445e-08 2.9224977e-08 2.1155911e-08 -410.4102 0 8900 -410.4102 -410.4102 -1.0481071e-08 -1.1438172e-08 -1.123083e-08 -8.7742096e-09 -410.4102 0 8967 -410.4102 -410.4102 -2.9337521e-09 -9.1351644e-09 -1.8649887e-09 2.1988968e-09 -410.4102 0 Loop time of 0.294869 on 1 procs for 344 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.410198232 -410.410198232 -410.410198232 Force two-norm initial, final = 1.41528e-05 8.25872e-12 Force max component initial, final = 1.06507e-05 7.81547e-12 Final line search alpha, max atom move = 1 7.81547e-12 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26231 | 0.26231 | 0.26231 | 0.0 | 88.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0081236 | 0.0081236 | 0.0081236 | 0.0 | 2.75 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.02 Modify | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.09 Other | | 0.02414 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8967 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8967 -410.4102 -410.4102 0.0029974336 -0.0045465622 0.0072135618 0.0063253012 -410.4102 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: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8967 -410.4102 -410.4102 0.0029974336 -0.0045465622 0.0072135618 0.0063253012 -410.4102 0 9000 -410.4102 -410.4102 -0.00088810843 -0.001305918 -0.00044460031 -0.00091380699 -410.4102 0 9100 -410.4102 -410.4102 1.8479236e-07 1.2937457e-07 2.5872178e-07 1.6628074e-07 -410.4102 0 9160 -410.4102 -410.4102 -1.4998009e-09 -7.5698003e-09 -7.9715127e-10 3.8675489e-09 -410.4102 0 Loop time of 0.199024 on 1 procs for 193 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.410198229 -410.410198229 -410.410198229 Force two-norm initial, final = 1.22874e-05 8.58746e-12 Force max component initial, final = 6.17147e-06 6.47625e-12 Final line search alpha, max atom move = 1 6.47625e-12 Iterations, force evaluations = 193 386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17493 | 0.17493 | 0.17493 | 0.0 | 87.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0056515 | 0.0056515 | 0.0056515 | 0.0 | 2.84 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.02 Modify | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.11 Other | | 0.01818 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9160 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9160 -410.4102 -410.4102 0.0030205827 -0.0044621963 0.0071899953 0.0063339491 -410.4102 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: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9160 -410.4102 -410.4102 0.0030205827 -0.0044621963 0.0071899953 0.0063339491 -410.4102 0 9200 -410.4102 -410.4102 -0.002321137 -0.002144421 -0.0020918234 -0.0027271666 -410.4102 0 9228 -410.4102 -410.4102 -2.9218409e-06 -3.4174967e-05 1.9082826e-05 6.3266182e-06 -410.4102 0 Loop time of 0.06322 on 1 procs for 68 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.41019823 -410.41019823 -410.41019823 Force two-norm initial, final = 1.22598e-05 8.96868e-08 Force max component initial, final = 6.15131e-06 3.1533e-08 Final line search alpha, max atom move = 1 3.1533e-08 Iterations, force evaluations = 68 136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056067 | 0.056067 | 0.056067 | 0.0 | 88.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017405 | 0.0017405 | 0.0017405 | 0.0 | 2.75 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.03 Modify | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.10 Other | | 0.005331 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:09 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.61503 3.61503 3.61503 Created orthogonal box = (0 0 0) to (4.42749 2.55622 121.054) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.90333 5.11243 6.26142 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.77721 ghost atom cutoff = 7.77721 binsize = 3.8886, bins = 2 1 32 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.376 | 4.376 | 4.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -409.53388 -409.53388 3083.7159 -1202.062 -1202.062 11655.272 -409.53388 0 100 -410.09777 -410.09777 -379.5303 -280.46461 -554.97278 -303.15351 -410.09777 0 200 -410.10681 -410.10681 23.052575 0.29372457 -50.772011 119.63601 -410.10681 0 300 -410.10723 -410.10723 -8.6874995 -48.327917 -12.895636 35.161054 -410.10723 0 400 -410.10743 -410.10743 -0.48325572 -14.149644 7.273594 5.4262826 -410.10743 0 500 -410.25346 -410.25346 61.247199 70.479615 100.43767 12.824308 -410.25346 0 600 -410.5418 -410.5418 -894.87275 -1552.2689 -2666.6874 1534.338 -410.5418 0 700 -410.57968 -410.57968 206.34623 310.70552 103.949 204.38417 -410.57968 0 800 -410.59402 -410.59402 -3.7065787 239.00871 23.254288 -273.38273 -410.59402 0 900 -410.59911 -410.59911 -34.03128 -96.827071 -129.71096 124.44419 -410.59911 0 1000 -410.60753 -410.60753 -138.76675 -369.58509 -3.9841967 -42.730956 -410.60753 0 1100 -410.61128 -410.61128 -5.5622982 -62.452628 153.58772 -107.82199 -410.61128 0 1200 -410.61348 -410.61348 -27.356917 -92.439079 -72.037993 82.406322 -410.61348 0 1300 -410.61458 -410.61458 15.295598 22.079691 -16.743842 40.550946 -410.61458 0 1400 -410.61501 -410.61501 22.715686 32.362063 -1.0242387 36.809232 -410.61501 0 1500 -410.61517 -410.61517 -16.487119 -9.9917787 -23.916589 -15.552991 -410.61517 0 1600 -410.61525 -410.61525 20.536365 15.911322 35.079913 10.617861 -410.61525 0 1700 -410.61552 -410.61552 -5.8109538 -15.124818 11.130792 -13.438836 -410.61552 0 1800 -410.61554 -410.61554 -66.892978 -19.559531 -67.235009 -113.8844 -410.61554 0 1900 -410.61556 -410.61556 -0.091145136 0.86522342 -1.2481113 0.10945252 -410.61556 0 2000 -410.61557 -410.61557 -0.11518538 -0.029647278 0.13673995 -0.45264882 -410.61557 0 2100 -410.61557 -410.61557 -0.52423966 -2.7140714 1.2215963 -0.080243792 -410.61557 0 2200 -410.61557 -410.61557 0.052395116 -0.0059686154 0.080299285 0.082854679 -410.61557 0 2300 -410.61557 -410.61557 0.21709373 0.15095032 0.12669986 0.373631 -410.61557 0 2400 -410.61557 -410.61557 -0.061677182 -0.0033016733 -0.13897714 -0.042752737 -410.61557 0 2485 -410.61557 -410.61557 0.008871188 0.014036669 0.014268113 -0.0016912179 -410.61557 0 Loop time of 3.12947 on 1 procs for 2485 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.533878957 -410.615567265 -410.615567265 Force two-norm initial, final = 11.1178 1.7724e-05 Force max component initial, final = 9.96661 1.21675e-05 Final line search alpha, max atom move = 1 1.21675e-05 Iterations, force evaluations = 2485 4965 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2749 | 2.2749 | 2.2749 | 0.0 | 72.69 Neigh | 0.48789 | 0.48789 | 0.48789 | 0.0 | 15.59 Comm | 0.11397 | 0.11397 | 0.11397 | 0.0 | 3.64 Output | 0.00050092 | 0.00050092 | 0.00050092 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2522 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4285 ave 4285 max 4285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19611 ave 19611 max 19611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19611 Ave neighs/atom = 169.06 Neighbor list builds = 985 Dangerous builds = 556 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2485 -409.47693 -409.47693 3276.772 2290.5187 -4552.0172 12091.815 -409.47693 0 2500 -410.01997 -410.01997 -311.88364 -180.4259 452.63014 -1207.8552 -410.01997 0 2600 -410.36977 -410.36977 -599.17634 -607.07551 -1159.6003 -30.853194 -410.36977 0 2700 -410.5159 -410.5159 618.3131 1125.517 332.6555 396.76683 -410.5159 0 2800 -410.59048 -410.59048 -35.121381 -167.48705 53.581186 8.5417233 -410.59048 0 2900 -410.60476 -410.60476 -256.41426 -443.43597 -15.916601 -309.89021 -410.60476 0 3000 -410.60621 -410.60621 22.079631 -40.832429 4.7270003 102.34432 -410.60621 0 3100 -410.60725 -410.60725 106.4035 61.929406 84.222825 173.05826 -410.60725 0 3200 -410.60769 -410.60769 12.739467 14.186189 13.777301 10.254909 -410.60769 0 3300 -410.60778 -410.60778 3.6354084 1.3174564 -9.4981122 19.086881 -410.60778 0 3400 -410.60789 -410.60789 -1.5752509 17.970317 1.3428423 -24.038912 -410.60789 0 3500 -410.60792 -410.60792 0.81301909 1.536924 -0.10561812 1.0077514 -410.60792 0 3600 -410.60793 -410.60793 8.2002584 7.8512142 7.1727615 9.5767995 -410.60793 0 3700 -410.60794 -410.60794 -0.6785081 0.13869933 -0.3412988 -1.8329248 -410.60794 0 3800 -410.60794 -410.60794 0.35346798 0.62386941 0.14597856 0.29055596 -410.60794 0 3900 -410.60794 -410.60794 0.76822344 0.63900197 0.76934365 0.89632469 -410.60794 0 4000 -410.60794 -410.60794 -0.11435575 0.18361748 -0.21586476 -0.31081999 -410.60794 0 4100 -410.60794 -410.60794 0.15392882 -1.2919135 -0.84596607 2.599666 -410.60794 0 4200 -410.60794 -410.60794 0.0087417585 0.014462886 -0.0081119352 0.019874325 -410.60794 0 4300 -410.60794 -410.60794 0.00072897525 0.0019452517 -0.011375569 0.011617243 -410.60794 0 4400 -410.60794 -410.60794 -0.00024217425 -0.0022654101 0.00042603316 0.0011128542 -410.60794 0 4500 -410.60794 -410.60794 -0.00067301916 -0.0011472571 -0.00074970294 -0.00012209747 -410.60794 0 4600 -410.60794 -410.60794 2.5821904e-05 3.8444733e-05 1.254382e-05 2.6477158e-05 -410.60794 0 4624 -410.60794 -410.60794 0.00013573894 0.00014427728 0.00012448354 0.00013845602 -410.60794 0 Loop time of 2.37301 on 1 procs for 2139 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -409.476928418 -410.607943048 -410.607943048 Force two-norm initial, final = 12.2003 2.06899e-07 Force max component initial, final = 10.3392 1.2303e-07 Final line search alpha, max atom move = 1 1.2303e-07 Iterations, force evaluations = 2139 4275 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8675 | 1.8675 | 1.8675 | 0.0 | 78.70 Neigh | 0.23089 | 0.23089 | 0.23089 | 0.0 | 9.73 Comm | 0.078015 | 0.078015 | 0.078015 | 0.0 | 3.29 Output | 0.00042272 | 0.00042272 | 0.00042272 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1962 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 469 Dangerous builds = 254 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4624 -410.58269 -410.58269 -247.21288 -120.78507 -129.57546 -491.27809 -410.58269 0 4700 -410.58315 -410.58315 10.017391 13.79333 -14.584835 30.843679 -410.58315 0 4800 -410.58316 -410.58316 -1.1289449 -2.4475965 -1.8489604 0.9097222 -410.58316 0 4900 -410.58316 -410.58316 -0.54881033 -0.6667227 -0.053719436 -0.92598885 -410.58316 0 5000 -410.58316 -410.58316 -0.025349534 -0.071670974 -0.10014025 0.095762619 -410.58316 0 5002 -410.58316 -410.58316 -0.067770389 -0.07616722 -0.054776895 -0.072367052 -410.58316 0 Loop time of 0.384286 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 = -410.582693567 -410.58316117 -410.58316117 Force two-norm initial, final = 0.449257 0.000119641 Force max component initial, final = 0.420084 6.51163e-05 Final line search alpha, max atom move = 1 6.51163e-05 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31152 | 0.31152 | 0.31152 | 0.0 | 81.06 Neigh | 0.030497 | 0.030497 | 0.030497 | 0.0 | 7.94 Comm | 0.01194 | 0.01194 | 0.01194 | 0.0 | 3.11 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00035 | 0.00035 | 0.00035 | 0.0 | 0.09 Other | | 0.02991 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4279 ave 4279 max 4279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 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 : 5002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5002 -410.37099 -410.37099 779.18575 -2083.5169 2165.279 2255.7952 -410.37099 0 5100 -410.39785 -410.39785 23.61702 -4.2774743 47.309332 27.819202 -410.39785 0 5200 -410.39803 -410.39803 -1.3936255 -2.4200989 -2.1385288 0.3777512 -410.39803 0 5300 -410.39803 -410.39803 0.024788749 0.099495114 -0.034141781 0.0090129127 -410.39803 0 5396 -410.39803 -410.39803 -0.00021503721 0.026029093 0.035983846 -0.062658051 -410.39803 0 Loop time of 0.406074 on 1 procs for 394 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 = -410.370988711 -410.398034613 -410.398034613 Force two-norm initial, final = 3.27241 6.58385e-05 Force max component initial, final = 1.92855 5.35426e-05 Final line search alpha, max atom move = 1 5.35426e-05 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3152 | 0.3152 | 0.3152 | 0.0 | 77.62 Neigh | 0.046844 | 0.046844 | 0.046844 | 0.0 | 11.54 Comm | 0.013317 | 0.013317 | 0.013317 | 0.0 | 3.28 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.01 Modify | 0.00038218 | 0.00038218 | 0.00038218 | 0.0 | 0.09 Other | | 0.03028 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 113 Dangerous builds = 67 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5396 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5396 -410.39794 -410.39794 1.4692879 0.92212865 0.8866426 2.5990924 -410.39794 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 5396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5396 -410.39794 -410.39794 1.4692879 0.92212865 0.8866426 2.5990924 -410.39794 0 5400 -410.39794 -410.39794 -0.47797214 -1.7214759 -0.16395381 0.45151333 -410.39794 0 5500 -410.39794 -410.39794 -0.0075152649 -0.068318059 -0.0082998148 0.054072079 -410.39794 0 5600 -410.39794 -410.39794 0.00016573534 -0.00011279343 0.00019131436 0.0004186851 -410.39794 0 5700 -410.39794 -410.39794 1.8996087e-05 1.7156819e-05 1.9700911e-05 2.0130531e-05 -410.39794 0 5800 -410.39794 -410.39794 5.1461326e-07 1.3783023e-06 9.4498e-07 -7.7944251e-07 -410.39794 0 5900 -410.39794 -410.39794 -1.9588293e-09 2.7519805e-09 4.6433943e-09 -1.3271863e-08 -410.39794 0 5932 -410.39794 -410.39794 -9.0157405e-10 3.2853948e-10 -7.1571545e-10 -2.3175462e-09 -410.39794 0 Loop time of 0.497681 on 1 procs for 536 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.397942308 -410.3979424 -410.3979424 Force two-norm initial, final = 0.00275035 2.76104e-12 Force max component initial, final = 0.00222342 1.98257e-12 Final line search alpha, max atom move = 1 1.98257e-12 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.441 | 0.441 | 0.441 | 0.0 | 88.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013461 | 0.013461 | 0.013461 | 0.0 | 2.70 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00050473 | 0.00050473 | 0.00050473 | 0.0 | 0.10 Other | | 0.0426 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5932 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5932 -410.39792 -410.39792 0.70093054 0.63852519 0.25777424 1.2064922 -410.39792 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 5932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5932 -410.39792 -410.39792 0.70093054 0.63852519 0.25777424 1.2064922 -410.39792 0 6000 -410.39792 -410.39792 -0.0075985125 -0.042390949 0.051326491 -0.03173108 -410.39792 0 6100 -410.39792 -410.39792 -0.0028986588 -0.002632956 -0.0017562777 -0.0043067428 -410.39792 0 6200 -410.39792 -410.39792 -1.3453402e-05 -3.8456345e-05 -3.0351962e-05 2.84481e-05 -410.39792 0 6300 -410.39792 -410.39792 -6.600749e-05 -5.3015229e-05 -7.4134014e-05 -7.0873227e-05 -410.39792 0 6400 -410.39792 -410.39792 -1.3798206e-08 -1.2996962e-08 -1.9556764e-08 -8.8408923e-09 -410.39792 0 6443 -410.39792 -410.39792 3.4333361e-09 4.8669286e-09 2.3383768e-09 3.094703e-09 -410.39792 0 Loop time of 0.460191 on 1 procs for 511 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 = -410.397915039 -410.397915087 -410.397915087 Force two-norm initial, final = 0.00146451 6.3655e-12 Force max component initial, final = 0.00103211 4.16347e-12 Final line search alpha, max atom move = 1 4.16347e-12 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40932 | 0.40932 | 0.40932 | 0.0 | 88.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012224 | 0.012224 | 0.012224 | 0.0 | 2.66 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00048542 | 0.00048542 | 0.00048542 | 0.0 | 0.11 Other | | 0.03808 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6443 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6443 -410.39795 -410.39795 -0.8350731 -0.76406828 -0.33831892 -1.4028321 -410.39795 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: 4286 ave 4286 max 4286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6443 -410.39795 -410.39795 -0.8350731 -0.76406828 -0.33831892 -1.4028321 -410.39795 0 6500 -410.39795 -410.39795 -0.054224911 -0.061921365 -0.065625059 -0.035128308 -410.39795 0 6600 -410.39795 -410.39795 -0.00020656458 -0.00059585752 -0.00039647116 0.00037263495 -410.39795 0 6612 -410.39795 -410.39795 -4.2694265e-05 -0.00037711369 0.00010147159 0.00014755931 -410.39795 0 Loop time of 0.15416 on 1 procs for 169 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 = -410.397951843 -410.397951894 -410.397951894 Force two-norm initial, final = 0.00165788 4.61488e-07 Force max component initial, final = 0.00120007 3.22606e-07 Final line search alpha, max atom move = 1 3.22606e-07 Iterations, force evaluations = 169 338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13683 | 0.13683 | 0.13683 | 0.0 | 88.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0040967 | 0.0040967 | 0.0040967 | 0.0 | 2.66 Output | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.02 Modify | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.09 Other | | 0.01305 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4286 ave 4286 max 4286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6612 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6612 -410.39793 -410.39793 0.59691805 0.53315499 0.24945774 1.0081414 -410.39793 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4286 ave 4286 max 4286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 6612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6612 -410.39793 -410.39793 0.59691805 0.53315499 0.24945774 1.0081414 -410.39793 0 6700 -410.39793 -410.39793 -0.00052751492 -0.010863717 -0.001976408 0.01125758 -410.39793 0 6800 -410.39793 -410.39793 -1.9171715e-06 -4.9881221e-05 1.8040217e-08 4.4111666e-05 -410.39793 0 6900 -410.39793 -410.39793 -1.1033113e-07 -1.3799706e-07 -5.4040278e-08 -1.3895606e-07 -410.39793 0 7000 -410.39793 -410.39793 -6.6179153e-09 2.3819999e-08 8.7526238e-08 -1.3119998e-07 -410.39793 0 7100 -410.39793 -410.39793 3.1399665e-09 1.830978e-09 -2.1867206e-10 7.8075937e-09 -410.39793 0 7200 -410.39793 -410.39793 -8.8706083e-09 -6.8503306e-09 -8.424986e-09 -1.1336508e-08 -410.39793 0 7202 -410.39793 -410.39793 7.0553183e-09 4.7433582e-09 7.3862268e-09 9.0363698e-09 -410.39793 0 Loop time of 0.559467 on 1 procs for 590 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 = -410.397925442 -410.397925458 -410.397925458 Force two-norm initial, final = 0.00111452 1.08974e-11 Force max component initial, final = 0.000862426 7.73027e-12 Final line search alpha, max atom move = 1 7.73027e-12 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49472 | 0.49472 | 0.49472 | 0.0 | 88.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015311 | 0.015311 | 0.015311 | 0.0 | 2.74 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00054145 | 0.00054145 | 0.00054145 | 0.0 | 0.10 Other | | 0.04879 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4286 ave 4286 max 4286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7202 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7202 -410.39792 -410.39792 0.24492794 0.24081864 0.088115723 0.40584944 -410.39792 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 7202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7202 -410.39792 -410.39792 0.24492794 0.24081864 0.088115723 0.40584944 -410.39792 0 7300 -410.39792 -410.39792 -0.00025504388 2.5986387e-05 -3.2769754e-05 -0.00075834827 -410.39792 0 Loop time of 0.0926681 on 1 procs for 98 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 = -410.397915076 -410.397915087 -410.397915087 Force two-norm initial, final = 0.000583178 1.1557e-06 Force max component initial, final = 0.000347189 6.48738e-07 Final line search alpha, max atom move = 1 6.48738e-07 Iterations, force evaluations = 98 196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.082004 | 0.082004 | 0.082004 | 0.0 | 88.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0025427 | 0.0025427 | 0.0025427 | 0.0 | 2.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.10 Other | | 0.008029 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7300 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7300 -410.39792 -410.39792 -0.15990872 -0.14296099 -0.052044442 -0.28472073 -410.39792 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: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 7300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7300 -410.39792 -410.39792 -0.15990872 -0.14296099 -0.052044442 -0.28472073 -410.39792 0 7400 -410.39792 -410.39792 -0.0092078544 -0.005757326 -0.014530667 -0.0073355701 -410.39792 0 7432 -410.39792 -410.39792 -0.00029737333 0.00050230823 -0.0010884228 -0.00030600537 -410.39792 0 Loop time of 0.124007 on 1 procs for 132 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.397920718 -410.397920729 -410.397920729 Force two-norm initial, final = 0.000491755 1.86087e-06 Force max component initial, final = 0.000243568 9.31104e-07 Final line search alpha, max atom move = 1 9.31104e-07 Iterations, force evaluations = 132 264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10991 | 0.10991 | 0.10991 | 0.0 | 88.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0033865 | 0.0033865 | 0.0033865 | 0.0 | 2.73 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.01 Modify | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.10 Other | | 0.01057 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7432 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7432 -410.39792 -410.39792 0.12958018 0.12128666 0.041103859 0.22635002 -410.39792 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: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 7432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7432 -410.39792 -410.39792 0.12958018 0.12128666 0.041103859 0.22635002 -410.39792 0 7475 -410.39792 -410.39792 -0.0031414068 -0.025040557 0.023048276 -0.0074319396 -410.39792 0 Loop time of 0.037051 on 1 procs for 43 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.397915904 -410.397915907 -410.397915907 Force two-norm initial, final = 0.000304849 3.39986e-05 Force max component initial, final = 0.000193634 2.14212e-05 Final line search alpha, max atom move = 1 2.14212e-05 Iterations, force evaluations = 43 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033063 | 0.033063 | 0.033063 | 0.0 | 89.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00096345 | 0.00096345 | 0.00096345 | 0.0 | 2.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0531e-05 | 4.0531e-05 | 4.0531e-05 | 0.0 | 0.11 Other | | 0.002984 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7475 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7475 -410.39792 -410.39792 0.028995459 0.00054393954 0.03264073 0.053801707 -410.39792 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 7475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7475 -410.39792 -410.39792 0.028995459 0.00054393954 0.03264073 0.053801707 -410.39792 0 7500 -410.39792 -410.39792 0.14277858 0.091014568 0.17089981 0.16642135 -410.39792 0 7600 -410.39792 -410.39792 2.1194652e-05 1.8129074e-05 0.00013843947 -9.2984588e-05 -410.39792 0 7700 -410.39792 -410.39792 1.6646213e-08 9.7084118e-08 1.3145162e-07 -1.785971e-07 -410.39792 0 7800 -410.39792 -410.39792 -1.4386749e-09 1.121081e-08 -3.0314585e-08 1.4787751e-08 -410.39792 0 7861 -410.39792 -410.39792 7.7420937e-09 2.4672914e-09 1.1585322e-08 9.1736678e-09 -410.39792 0 Loop time of 0.36845 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 = -410.397915084 -410.397915087 -410.397915087 Force two-norm initial, final = 0.000210158 1.3649e-11 Force max component initial, final = 8.54099e-05 9.9108e-12 Final line search alpha, max atom move = 1 9.9108e-12 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32615 | 0.32615 | 0.32615 | 0.0 | 88.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098979 | 0.0098979 | 0.0098979 | 0.0 | 2.69 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.02 Modify | 0.00036287 | 0.00036287 | 0.00036287 | 0.0 | 0.10 Other | | 0.03196 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7861 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7861 -410.39792 -410.39792 -0.070802003 -0.071968032 -0.025386625 -0.11505135 -410.39792 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 7861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7861 -410.39792 -410.39792 -0.070802003 -0.071968032 -0.025386625 -0.11505135 -410.39792 0 7900 -410.39792 -410.39792 0.0027397023 -0.013416771 0.001475332 0.020160546 -410.39792 0 8000 -410.39792 -410.39792 0.00042496156 -0.00040028076 0.0012696487 0.00040551671 -410.39792 0 8100 -410.39792 -410.39792 1.3135794e-08 -8.3678206e-10 9.0817468e-08 -5.0573304e-08 -410.39792 0 8200 -410.39792 -410.39792 -2.9039655e-08 -4.1112454e-08 -1.2793445e-08 -3.3213066e-08 -410.39792 0 8280 -410.39792 -410.39792 8.8433336e-09 6.5307473e-09 8.9664534e-09 1.10328e-08 -410.39792 0 Loop time of 0.391835 on 1 procs for 419 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 = -410.397918269 -410.397918272 -410.397918272 Force two-norm initial, final = 0.000234511 1.35915e-11 Force max component initial, final = 9.84221e-05 9.43814e-12 Final line search alpha, max atom move = 1 9.43814e-12 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3474 | 0.3474 | 0.3474 | 0.0 | 88.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010593 | 0.010593 | 0.010593 | 0.0 | 2.70 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00036645 | 0.00036645 | 0.00036645 | 0.0 | 0.09 Other | | 0.0334 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8280 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8280 -410.39792 -410.39792 0.047735441 0.04789585 0.016123096 0.079187377 -410.39792 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: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 8280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8280 -410.39792 -410.39792 0.047735441 0.04789585 0.016123096 0.079187377 -410.39792 0 8300 -410.39792 -410.39792 -0.019461096 -0.019521391 -0.03994788 0.0010859817 -410.39792 0 8382 -410.39792 -410.39792 2.0595233e-06 -4.3577558e-05 5.1303838e-05 -1.5477095e-06 -410.39792 0 Loop time of 0.094687 on 1 procs for 102 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.397916178 -410.397916179 -410.397916179 Force two-norm initial, final = 0.000129964 6.27829e-08 Force max component initial, final = 6.77418e-05 4.38885e-08 Final line search alpha, max atom move = 1 4.38885e-08 Iterations, force evaluations = 102 204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.083882 | 0.083882 | 0.083882 | 0.0 | 88.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0025303 | 0.0025303 | 0.0025303 | 0.0 | 2.67 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.01 Modify | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.10 Other | | 0.008165 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8382 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8382 -410.39792 -410.39792 0.023489641 0.024821287 0.0092275582 0.036420079 -410.39792 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: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 8382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8382 -410.39792 -410.39792 0.023489641 0.024821287 0.0092275582 0.036420079 -410.39792 0 8400 -410.39792 -410.39792 -0.058479935 -0.073230716 -0.045945509 -0.056263581 -410.39792 0 8500 -410.39792 -410.39792 1.0142773e-06 6.4371789e-06 -5.2470362e-06 1.8526893e-06 -410.39792 0 8600 -410.39792 -410.39792 7.6899178e-08 1.1954557e-07 2.7248343e-08 8.3903616e-08 -410.39792 0 8678 -410.39792 -410.39792 4.5340436e-10 7.9444113e-10 -4.1408088e-12 5.6991277e-10 -410.39792 0 Loop time of 0.25938 on 1 procs for 296 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.397915086 -410.397915087 -410.397915087 Force two-norm initial, final = 0.000108007 2.03784e-12 Force max component initial, final = 4.44551e-05 6.79614e-13 Final line search alpha, max atom move = 1 6.79614e-13 Iterations, force evaluations = 296 592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23079 | 0.23079 | 0.23079 | 0.0 | 88.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0070248 | 0.0070248 | 0.0070248 | 0.0 | 2.71 Output | 4.1723e-05 | 4.1723e-05 | 4.1723e-05 | 0.0 | 0.02 Modify | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.10 Other | | 0.02126 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8678 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8678 -410.39791 -410.39791 -0.0030314772 1.2451122e-05 -0.00011049394 -0.0089963886 -410.39791 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 8678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8678 -410.39791 -410.39791 -0.0030314772 1.2451122e-05 -0.00011049394 -0.0089963886 -410.39791 0 8700 -410.39791 -410.39791 -0.005988619 -0.0060730356 -0.0058328492 -0.0060599721 -410.39791 0 8800 -410.39791 -410.39791 -7.4058646e-07 -2.7036227e-06 2.5287838e-07 2.2898495e-07 -410.39791 0 8900 -410.39791 -410.39791 -1.1673251e-08 -1.2185585e-08 -7.5970782e-09 -1.5237089e-08 -410.39791 0 8932 -410.39791 -410.39791 1.8301969e-09 -9.3937349e-10 2.0468371e-09 4.3831272e-09 -410.39791 0 Loop time of 0.245971 on 1 procs for 254 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 = -410.397914996 -410.397914996 -410.397914996 Force two-norm initial, final = 0.000100958 4.80692e-12 Force max component initial, final = 4.02346e-05 3.7496e-12 Final line search alpha, max atom move = 1 3.7496e-12 Iterations, force evaluations = 254 508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21803 | 0.21803 | 0.21803 | 0.0 | 88.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0066299 | 0.0066299 | 0.0066299 | 0.0 | 2.70 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.02 Modify | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.10 Other | | 0.02102 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8932 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8932 -410.39792 -410.39792 -0.028562992 -0.024753319 -0.009569031 -0.051366627 -410.39792 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: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 8932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8932 -410.39792 -410.39792 -0.028562992 -0.024753319 -0.009569031 -0.051366627 -410.39792 0 8950 -410.39792 -410.39792 -0.009696286 -0.016153119 -0.010425855 -0.0025098835 -410.39792 0 Loop time of 0.017031 on 1 procs for 18 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.397915906 -410.397915907 -410.397915907 Force two-norm initial, final = 0.000112576 1.81097e-05 Force max component initial, final = 4.44647e-05 1.38184e-05 Final line search alpha, max atom move = 1 1.38184e-05 Iterations, force evaluations = 18 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015135 | 0.015135 | 0.015135 | 0.0 | 88.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00046349 | 0.00046349 | 0.00046349 | 0.0 | 2.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.2411e-05 | 2.2411e-05 | 2.2411e-05 | 0.0 | 0.13 Other | | 0.00141 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8950 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8950 -410.39792 -410.39792 0.0073487045 -0.0010259073 -0.0050672235 0.028139244 -410.39792 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 8950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8950 -410.39792 -410.39792 0.0073487045 -0.0010259073 -0.0050672235 0.028139244 -410.39792 0 9000 -410.39792 -410.39792 0.0016859502 0.00311063 0.00021350743 0.0017337132 -410.39792 0 9100 -410.39792 -410.39792 9.2407538e-07 1.8561453e-06 1.2760561e-06 -3.5997526e-07 -410.39792 0 9200 -410.39792 -410.39792 1.851197e-08 -1.7582085e-08 3.7574766e-08 3.5543231e-08 -410.39792 0 9244 -410.39792 -410.39792 -5.1321533e-09 -1.2275422e-08 -9.5886694e-09 6.4676311e-09 -410.39792 0 Loop time of 0.27045 on 1 procs for 294 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.397915326 -410.397915326 -410.397915326 Force two-norm initial, final = 5.62244e-05 1.45522e-11 Force max component initial, final = 2.40721e-05 1.05012e-11 Final line search alpha, max atom move = 1 1.05012e-11 Iterations, force evaluations = 294 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24018 | 0.24018 | 0.24018 | 0.0 | 88.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0071936 | 0.0071936 | 0.0071936 | 0.0 | 2.66 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.02 Modify | 0.00027347 | 0.00027347 | 0.00027347 | 0.0 | 0.10 Other | | 0.02275 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9244 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9244 -410.39791 -410.39791 0.011623425 0.0097933447 0.0041524569 0.020924473 -410.39791 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: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 9244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9244 -410.39791 -410.39791 0.011623425 0.0097933447 0.0041524569 0.020924473 -410.39791 0 9291 -410.39791 -410.39791 0.00045641548 0.0014904642 0.00031855152 -0.00043976932 -410.39791 0 Loop time of 0.041646 on 1 procs for 47 steps with 116 atoms 105.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.397914996 -410.397914996 -410.397914996 Force two-norm initial, final = 5.44017e-05 1.94054e-06 Force max component initial, final = 2.17919e-05 1.27504e-06 Final line search alpha, max atom move = 1 1.27504e-06 Iterations, force evaluations = 47 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037039 | 0.037039 | 0.037039 | 0.0 | 88.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010989 | 0.0010989 | 0.0010989 | 0.0 | 2.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0531e-05 | 4.0531e-05 | 4.0531e-05 | 0.0 | 0.10 Other | | 0.003468 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9291 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9291 -410.39791 -410.39791 0.0054203193 0.0048324032 0.0017447219 0.0096838328 -410.39791 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 9291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9291 -410.39791 -410.39791 0.0054203193 0.0048324032 0.0017447219 0.0096838328 -410.39791 0 9300 -410.39791 -410.39791 0.0058508935 0.0056806104 0.006023054 0.005849016 -410.39791 0 9400 -410.39791 -410.39791 1.0721187e-05 1.6130759e-05 4.4872228e-06 1.154558e-05 -410.39791 0 9424 -410.39791 -410.39791 -1.4620474e-07 -5.8327825e-07 1.5342845e-06 -1.3896205e-06 -410.39791 0 Loop time of 0.128222 on 1 procs for 133 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.397914916 -410.397914916 -410.397914916 Force two-norm initial, final = 5.12124e-05 1.88845e-09 Force max component initial, final = 2.06638e-05 1.31252e-09 Final line search alpha, max atom move = 1 1.31252e-09 Iterations, force evaluations = 133 266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11351 | 0.11351 | 0.11351 | 0.0 | 88.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0034709 | 0.0034709 | 0.0034709 | 0.0 | 2.71 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.03 Modify | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.08 Other | | 0.0111 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9424 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9424 -410.39792 -410.39792 -0.0017885932 -0.0031402048 -0.0013194318 -0.00090614314 -410.39792 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 9424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9424 -410.39792 -410.39792 -0.0017885932 -0.0031402048 -0.0013194318 -0.00090614314 -410.39792 0 9500 -410.39792 -410.39792 -8.0287676e-06 0.0002042767 2.9850177e-05 -0.00025821318 -410.39792 0 9600 -410.39792 -410.39792 -3.065211e-08 -5.8247281e-08 2.5793852e-08 -5.9502901e-08 -410.39792 0 9700 -410.39792 -410.39792 -4.175452e-09 -5.1917671e-09 -3.2054362e-09 -4.1291528e-09 -410.39792 0 9800 -410.39792 -410.39792 5.830037e-10 1.3032172e-09 1.1502404e-09 -7.0444647e-10 -410.39792 0 9866 -410.39792 -410.39792 -6.0934171e-10 -1.4830889e-09 -1.0496159e-09 7.0467967e-10 -410.39792 0 Loop time of 0.397276 on 1 procs for 442 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.397915087 -410.397915087 -410.397915087 Force two-norm initial, final = 5.04411e-05 2.10731e-12 Force max component initial, final = 2.06672e-05 1.26873e-12 Final line search alpha, max atom move = 1 1.26873e-12 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35094 | 0.35094 | 0.35094 | 0.0 | 88.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01061 | 0.01061 | 0.01061 | 0.0 | 2.67 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.10 Other | | 0.03526 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9866 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9866 -410.39791 -410.39791 0.0017776937 0.0024136474 0.0010080617 0.0019113722 -410.39791 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 9866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9866 -410.39791 -410.39791 0.0017776937 0.0024136474 0.0010080617 0.0019113722 -410.39791 0 9900 -410.39791 -410.39791 -0.00036915863 -0.00029306076 -0.0011344798 0.00032006462 -410.39791 0 10000 -410.39791 -410.39791 2.3570254e-08 5.2393901e-08 1.4301982e-07 -1.2470296e-07 -410.39791 0 10089 -410.39791 -410.39791 -9.4292616e-09 1.0740595e-08 -2.4166048e-08 -1.4862332e-08 -410.39791 0 Loop time of 0.201989 on 1 procs for 223 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 = -410.39791497 -410.39791497 -410.39791497 Force two-norm initial, final = 2.53397e-05 2.62596e-11 Force max component initial, final = 1.04767e-05 2.06731e-11 Final line search alpha, max atom move = 1 2.06731e-11 Iterations, force evaluations = 223 446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1794 | 0.1794 | 0.1794 | 0.0 | 88.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0054121 | 0.0054121 | 0.0054121 | 0.0 | 2.68 Output | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.02 Modify | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.09 Other | | 0.01695 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10089 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10089 -410.39791 -410.39791 3.5390316e-05 0.00077600355 0.00030901523 -0.00097884783 -410.39791 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 10089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10089 -410.39791 -410.39791 3.5390316e-05 0.00077600355 0.00030901523 -0.00097884783 -410.39791 0 10100 -410.39791 -410.39791 -0.00012758328 0.00054236303 0.00031995792 -0.0012450708 -410.39791 0 10200 -410.39791 -410.39791 -6.0127245e-07 1.9401389e-05 1.5946793e-05 -3.7151999e-05 -410.39791 0 10300 -410.39791 -410.39791 2.4432769e-08 -7.5423676e-09 2.8277117e-08 5.2563558e-08 -410.39791 0 10360 -410.39791 -410.39791 -1.5336553e-09 -7.3674356e-10 -1.6388072e-09 -2.225415e-09 -410.39791 0 Loop time of 0.252407 on 1 procs for 271 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.397914916 -410.397914916 -410.397914916 Force two-norm initial, final = 2.51957e-05 3.99458e-12 Force max component initial, final = 1.01961e-05 1.90376e-12 Final line search alpha, max atom move = 1 1.90376e-12 Iterations, force evaluations = 271 542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22375 | 0.22375 | 0.22375 | 0.0 | 88.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0067999 | 0.0067999 | 0.0067999 | 0.0 | 2.69 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.02 Modify | 0.00024247 | 0.00024247 | 0.00024247 | 0.0 | 0.10 Other | | 0.02155 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10360 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10360 -410.39791 -410.39791 -0.0016295048 -0.00083694463 -0.00037253649 -0.0036790332 -410.39791 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 10360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10360 -410.39791 -410.39791 -0.0016295048 -0.00083694463 -0.00037253649 -0.0036790332 -410.39791 0 10365 -410.39791 -410.39791 0.023099271 0.023181491 0.024388658 0.021727664 -410.39791 0 Loop time of 0.00465798 on 1 procs for 5 steps with 116 atoms 171.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.397914925 -410.397914925 -410.397914925 Force two-norm initial, final = 2.53795e-05 3.45843e-05 Force max component initial, final = 1.01977e-05 2.08636e-05 Final line search alpha, max atom move = 1 2.08636e-05 Iterations, force evaluations = 5 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.004184 | 0.004184 | 0.004184 | 0.0 | 89.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 2.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.9141e-06 | 6.9141e-06 | 6.9141e-06 | 0.0 | 0.15 Other | | 0.00035 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10365 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10365 -410.39791 -410.39791 0.024125646 0.023806571 0.024660054 0.023910313 -410.39791 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: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 10365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10365 -410.39791 -410.39791 0.024125646 0.023806571 0.024660054 0.023910313 -410.39791 0 10395 -410.39791 -410.39791 -1.2340356e-05 0.00055036918 -0.00016210861 -0.00042528164 -410.39791 0 Loop time of 0.0257919 on 1 procs for 30 steps with 116 atoms 108.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.397914913 -410.397914913 -410.397914913 Force two-norm initial, final = 3.81107e-05 7.68853e-07 Force max component initial, final = 2.10957e-05 4.7082e-07 Final line search alpha, max atom move = 1 4.7082e-07 Iterations, force evaluations = 30 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023019 | 0.023019 | 0.023019 | 0.0 | 89.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0006845 | 0.0006845 | 0.0006845 | 0.0 | 2.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.09 Other | | 0.002064 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10395 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10395 -410.39791 -410.39791 0.00059912017 0.00077389458 -6.1098396e-05 0.0010845643 -410.39791 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 10395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10395 -410.39791 -410.39791 0.00059912017 0.00077389458 -6.1098396e-05 0.0010845643 -410.39791 0 10400 -410.39791 -410.39791 0.01056333 0.010423515 0.012358539 0.0089079351 -410.39791 0 10500 -410.39791 -410.39791 -2.789468e-09 8.431557e-08 -2.5264761e-08 -6.7419212e-08 -410.39791 0 10600 -410.39791 -410.39791 -1.0499866e-08 -8.5106578e-09 -1.0994285e-08 -1.1994654e-08 -410.39791 0 10640 -410.39791 -410.39791 5.3454495e-09 2.9866222e-09 -5.6985802e-11 1.3106712e-08 -410.39791 0 Loop time of 0.220645 on 1 procs for 245 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.397914916 -410.397914916 -410.397914916 Force two-norm initial, final = 1.26253e-05 1.16842e-11 Force max component initial, final = 5.05769e-06 1.12123e-11 Final line search alpha, max atom move = 1 1.12123e-11 Iterations, force evaluations = 245 490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19592 | 0.19592 | 0.19592 | 0.0 | 88.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0060091 | 0.0060091 | 0.0060091 | 0.0 | 2.72 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.02 Modify | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.11 Other | | 0.01843 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10640 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10640 -410.39791 -410.39791 -0.00025252703 -5.9734088e-05 -2.9221312e-05 -0.00066862569 -410.39791 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 10640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10640 -410.39791 -410.39791 -0.00025252703 -5.9734088e-05 -2.9221312e-05 -0.00066862569 -410.39791 0 10700 -410.39791 -410.39791 -6.8387751e-05 -2.6567827e-05 -0.00011402613 -6.45693e-05 -410.39791 0 10773 -410.39791 -410.39791 -5.3637438e-09 2.0909002e-08 2.2886587e-09 -3.9288892e-08 -410.39791 0 Loop time of 0.11569 on 1 procs for 133 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.397914913 -410.397914913 -410.397914913 Force two-norm initial, final = 6.31838e-06 3.892e-11 Force max component initial, final = 2.52357e-06 3.36102e-11 Final line search alpha, max atom move = 1 3.36102e-11 Iterations, force evaluations = 133 266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10296 | 0.10296 | 0.10296 | 0.0 | 89.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0030417 | 0.0030417 | 0.0030417 | 0.0 | 2.63 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.09 Other | | 0.009564 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10773 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.377 | 3.377 | 3.377 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10773 -410.39791 -410.39791 -0.00035659456 -0.0001605246 -7.1817351e-05 -0.00083744174 -410.39791 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: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 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 : 10773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10773 -410.39791 -410.39791 -0.00035659456 -0.0001605246 -7.1817351e-05 -0.00083744174 -410.39791 0 10800 -410.39791 -410.39791 8.0720018e-05 8.1747617e-05 9.2579075e-05 6.7833362e-05 -410.39791 0 10865 -410.39791 -410.39791 -1.0585218e-06 -1.3347971e-06 -1.0297823e-06 -8.1098584e-07 -410.39791 0 Loop time of 0.0833111 on 1 procs for 92 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.397914913 -410.397914913 -410.397914913 Force two-norm initial, final = 6.33499e-06 1.67269e-09 Force max component initial, final = 2.54094e-06 1.14187e-09 Final line search alpha, max atom move = 1 1.14187e-09 Iterations, force evaluations = 92 184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.073941 | 0.073941 | 0.073941 | 0.0 | 88.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022082 | 0.0022082 | 0.0022082 | 0.0 | 2.65 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.02 Modify | 7.9632e-05 | 7.9632e-05 | 7.9632e-05 | 0.0 | 0.10 Other | | 0.007067 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4278 ave 4278 max 4278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:11 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 ***********************************************************